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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 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 -514.79541 -514.79541 4207.6861 -137.76508 -137.76508 12898.588 -514.79541 0 100 -515.50129 -515.50129 -421.17892 -927.52547 -583.39397 247.38267 -515.50129 0 200 -515.52597 -515.52597 103.28357 17.004022 168.62585 124.22083 -515.52597 0 300 -515.52835 -515.52835 -29.028445 -99.545487 112.40018 -99.940028 -515.52835 0 400 -515.52849 -515.52849 19.144479 19.452979 54.060771 -16.080314 -515.52849 0 500 -515.52854 -515.52854 -0.64920324 -1.3168011 -1.3114384 0.68062975 -515.52854 0 600 -515.52855 -515.52855 1.4020701 0.81943249 1.670743 1.7160346 -515.52855 0 700 -515.53972 -515.53972 -55.754986 546.17907 210.10461 -923.54864 -515.53972 0 800 -515.92985 -515.92985 -333.20122 215.06126 -1151.0719 -63.592993 -515.92985 0 900 -515.99292 -515.99292 36.697986 821.937 107.61143 -819.45448 -515.99292 0 1000 -516.05738 -516.05738 -47.68525 -1411.1633 -207.54517 1475.6527 -516.05738 0 1100 -516.07543 -516.07543 -264.15385 -347.4692 -30.851299 -414.14106 -516.07543 0 1200 -516.09205 -516.09205 -185.20444 -184.66182 -296.96692 -73.984575 -516.09205 0 1300 -516.09772 -516.09772 20.010391 81.331165 58.135636 -79.435628 -516.09772 0 1400 -516.10289 -516.10289 -62.029141 -133.09689 -42.956912 -10.033624 -516.10289 0 1500 -516.10447 -516.10447 12.786511 -27.227331 1.5080766 64.078788 -516.10447 0 1600 -516.10475 -516.10475 -8.7026046 -16.098198 -15.33002 5.3204045 -516.10475 0 1700 -516.10482 -516.10482 1.731713 5.5709154 -15.539456 15.16368 -516.10482 0 1800 -516.10486 -516.10486 -4.2387213 -2.6055747 -10.753149 0.64255958 -516.10486 0 1900 -516.10488 -516.10488 4.2382175 7.8776242 3.7356158 1.1014125 -516.10488 0 2000 -516.10489 -516.10489 -3.8580821 -7.3235911 -4.4228005 0.17214548 -516.10489 0 2100 -516.1049 -516.1049 2.6975815 0.035300434 3.2266222 4.8308218 -516.1049 0 2200 -516.1049 -516.1049 -0.087197678 -0.29654552 0.40885839 -0.3739059 -516.1049 0 2300 -516.1049 -516.1049 -0.21825974 -0.43107868 -0.65735535 0.4336548 -516.1049 0 2400 -516.1049 -516.1049 0.63451038 0.89865658 0.26332774 0.74154683 -516.1049 0 2500 -516.1049 -516.1049 -0.018873985 -0.1373615 0.067820459 0.012919081 -516.1049 0 2600 -516.1049 -516.1049 -0.016457235 0.032357556 -0.07747389 -0.0042553726 -516.1049 0 2700 -516.1049 -516.1049 -0.031128891 0.038815263 -0.095860701 -0.036341235 -516.1049 0 2793 -516.1049 -516.1049 0.037448355 0.047083911 0.038306683 0.026954472 -516.1049 0 Loop time of 3.81312 on 1 procs for 2793 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 = -514.795406705 -516.104902056 -516.104902056 Force two-norm initial, final = 11.3313 5.25698e-05 Force max component initial, final = 10.1826 3.72826e-05 Final line search alpha, max atom move = 1 3.72826e-05 Iterations, force evaluations = 2793 5593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7223 | 2.7223 | 2.7223 | 0.0 | 71.39 Neigh | 0.63065 | 0.63065 | 0.63065 | 0.0 | 16.54 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.22 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3369 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 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 = 988 Dangerous builds = 549 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793 -514.93659 -514.93659 3628.4621 4752.3303 -4318.3854 10451.441 -514.93659 0 2800 -515.29587 -515.29587 -470.42424 -1364.0411 13.408218 -60.639799 -515.29587 0 2900 -515.42933 -515.42933 335.05983 18.307202 451.1179 535.75438 -515.42933 0 3000 -515.45251 -515.45251 -199.96395 288.94596 -710.72894 -178.10889 -515.45251 0 3100 -515.95667 -515.95667 -1106.0747 -1179.7105 -1262.2907 -876.22295 -515.95667 0 3200 -516.05115 -516.05115 -1366.37 -714.93217 -1535.8279 -1848.3498 -516.05115 0 3300 -516.10506 -516.10506 18.36445 -314.61055 241.15723 128.54668 -516.10506 0 3400 -516.12037 -516.12037 124.04149 217.5572 -526.08728 680.65454 -516.12037 0 3500 -516.12867 -516.12867 53.42288 106.1511 6.8303139 47.287229 -516.12867 0 3600 -516.13061 -516.13061 26.450043 -15.436271 31.417825 63.368573 -516.13061 0 3700 -516.13172 -516.13172 55.020977 41.107299 107.95929 15.99634 -516.13172 0 3800 -516.13197 -516.13197 -11.630681 14.353342 -26.585874 -22.659511 -516.13197 0 3900 -516.13245 -516.13245 -4.3857552 -4.5572991 -5.5742386 -3.025728 -516.13245 0 4000 -516.13248 -516.13248 9.6610322 7.7506382 12.199229 9.0332298 -516.13248 0 4100 -516.13255 -516.13255 -0.74825795 -0.17831841 -1.4979201 -0.56853532 -516.13255 0 4200 -516.13256 -516.13256 -1.2792162 -0.80687964 -1.1380415 -1.8927274 -516.13256 0 4300 -516.13256 -516.13256 -1.6715936 -1.8404404 -0.16978714 -3.0045532 -516.13256 0 4400 -516.13257 -516.13257 -0.97669787 -1.5211064 -1.8986111 0.48962389 -516.13257 0 4500 -516.13257 -516.13257 -7.6217376 -3.9041649 -9.8159932 -9.1450548 -516.13257 0 4600 -516.13257 -516.13257 -0.40666076 -0.52443754 -0.27571749 -0.41982725 -516.13257 0 4700 -516.13257 -516.13257 -0.013510921 -0.084651037 0.086328565 -0.042210291 -516.13257 0 4800 -516.13257 -516.13257 -0.003363383 -0.0023785888 -0.0029289301 -0.0047826301 -516.13257 0 4858 -516.13257 -516.13257 0.00019895707 5.6965447e-05 0.00019221785 0.00034768792 -516.13257 0 Loop time of 2.80877 on 1 procs for 2065 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 = -514.936585021 -516.132567398 -516.132567398 Force two-norm initial, final = 10.5088 9.89639e-07 Force max component initial, final = 8.25714 2.74692e-07 Final line search alpha, max atom move = 1 2.74692e-07 Iterations, force evaluations = 2065 4128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1202 | 2.1202 | 2.1202 | 0.0 | 75.49 Neigh | 0.37216 | 0.37216 | 0.37216 | 0.0 | 13.25 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 3.90 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2065 | | | 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: 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 = 693 Dangerous builds = 378 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4858 -516.13257 -516.13257 0.00019895701 5.696542e-05 0.00019221767 0.00034768794 -516.13257 0 4900 -516.13257 -516.13257 -1.8817194e-05 6.2524402e-05 -8.7519398e-05 -3.1456586e-05 -516.13257 0 4921 -516.13257 -516.13257 -5.773382e-05 -6.1054035e-05 -5.520042e-05 -5.6947003e-05 -516.13257 0 Loop time of 0.0526879 on 1 procs for 63 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 = -516.132567398 -516.132567398 -516.132567398 Force two-norm initial, final = 9.40861e-07 7.92417e-08 Force max component initial, final = 2.74672e-07 4.82324e-08 Final line search alpha, max atom move = 1 4.82324e-08 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046595 | 0.046595 | 0.046595 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 2.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.11 Other | | 0.004535 | | | 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: 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 : 4921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4921 -516.11633 -516.11633 70.954313 -497.63996 548.14323 162.35967 -516.11633 0 5000 -516.11651 -516.11651 1.4356662 1.555397 4.0210333 -1.2694318 -516.11651 0 5100 -516.11651 -516.11651 0.11015603 0.1518994 0.21993095 -0.041362267 -516.11651 0 5200 -516.11651 -516.11651 -0.19606771 -0.20494274 -0.27495746 -0.10830291 -516.11651 0 5208 -516.11651 -516.11651 0.020166626 0.018156118 0.009744995 0.032598765 -516.11651 0 Loop time of 0.500481 on 1 procs for 287 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 = -516.116330156 -516.116511681 -516.116511681 Force two-norm initial, final = 0.600134 4.5398e-05 Force max component initial, final = 0.433031 2.57526e-05 Final line search alpha, max atom move = 1 2.57526e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 84.80 Neigh | 0.0087507 | 0.0087507 | 0.0087507 | 0.0 | 1.75 Comm | 0.0083363 | 0.0083363 | 0.0083363 | 0.0 | 1.67 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.06 Other | | 0.05864 | | | 11.72 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: 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 = 21 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 : 5208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5208 -516.07455 -516.07455 215.38418 -363.84417 563.77278 446.22392 -516.07455 0 5300 -516.07519 -516.07519 -14.202659 -35.550518 -1.7989839 -5.2584751 -516.07519 0 5400 -516.07519 -516.07519 0.67157118 1.3365174 0.51480544 0.16339067 -516.07519 0 5500 -516.07519 -516.07519 0.77160245 1.0002927 0.72033593 0.5941787 -516.07519 0 5600 -516.07519 -516.07519 0.053441276 -0.13213396 0.041159406 0.25129838 -516.07519 0 5700 -516.07519 -516.07519 0.0010106711 0.0010209015 -0.0026168263 0.0046279382 -516.07519 0 5800 -516.07519 -516.07519 5.9045702e-05 4.2083932e-05 0.0006388737 -0.00050382052 -516.07519 0 5900 -516.07519 -516.07519 4.0069127e-05 5.3282964e-05 2.3311779e-05 4.3612636e-05 -516.07519 0 5986 -516.07519 -516.07519 -2.4870004e-09 -8.5990939e-08 5.4194761e-08 2.4335177e-08 -516.07519 0 Loop time of 1.74843 on 1 procs for 778 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 = -516.074551573 -516.075192205 -516.075192205 Force two-norm initial, final = 0.646055 8.76777e-11 Force max component initial, final = 0.445396 6.79584e-11 Final line search alpha, max atom move = 1 6.79584e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4999 | 1.4999 | 1.4999 | 0.0 | 85.79 Neigh | 0.060735 | 0.060735 | 0.060735 | 0.0 | 3.47 Comm | 0.033652 | 0.033652 | 0.033652 | 0.0 | 1.92 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.013135 | 0.013135 | 0.013135 | 0.0 | 0.75 Other | | 0.1408 | | | 8.06 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 = 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 : 5986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5986 -516.01977 -516.01977 374.97927 -101.31292 552.10636 674.14438 -516.01977 0 6000 -516.02083 -516.02083 223.69014 136.81296 333.92382 200.33364 -516.02083 0 6100 -516.02108 -516.02108 -4.4662087 14.05093 -17.542783 -9.9067739 -516.02108 0 6200 -516.02108 -516.02108 -0.3074436 -0.20252621 -0.39578509 -0.32401952 -516.02108 0 6299 -516.02108 -516.02108 -0.045096337 -0.046827392 -0.0297159 -0.05874572 -516.02108 0 Loop time of 0.717753 on 1 procs for 313 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 = -516.01976644 -516.021079279 -516.021079279 Force two-norm initial, final = 0.711983 8.55691e-05 Force max component initial, final = 0.532658 4.64178e-05 Final line search alpha, max atom move = 1 4.64178e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56422 | 0.56422 | 0.56422 | 0.0 | 78.61 Neigh | 0.041679 | 0.041679 | 0.041679 | 0.0 | 5.81 Comm | 0.03941 | 0.03941 | 0.03941 | 0.0 | 5.49 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.05 Other | | 0.072 | | | 10.03 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: 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 = 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 : 6299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6299 -515.96613 -515.96613 531.03028 240.45417 515.48118 837.15548 -515.96613 0 6300 -515.96622 -515.96622 -114.03424 -252.55691 -110.31427 20.768456 -515.96622 0 6400 -515.9681 -515.9681 1.4112813 -16.498598 4.9281103 15.804332 -515.9681 0 6500 -515.9681 -515.9681 0.13588267 0.67021237 -0.36970361 0.10713926 -515.9681 0 6600 -515.9681 -515.9681 0.19397867 0.003613403 0.30179145 0.27653117 -515.9681 0 6665 -515.9681 -515.9681 -0.049487543 -0.08882629 -0.053685942 -0.0059503963 -515.9681 0 Loop time of 0.53882 on 1 procs for 366 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 = -515.96613086 -515.96810464 -515.96810464 Force two-norm initial, final = 0.823284 8.25389e-05 Force max component initial, final = 0.661604 7.02194e-05 Final line search alpha, max atom move = 1 7.02194e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41328 | 0.41328 | 0.41328 | 0.0 | 76.70 Neigh | 0.073605 | 0.073605 | 0.073605 | 0.0 | 13.66 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 2.58 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.03755 | | | 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: 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 = 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 : 6665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6665 -515.92472 -515.92472 536.61581 317.18022 430.61735 862.04987 -515.92472 0 6700 -515.92657 -515.92657 -9.9241747 -17.983071 -13.398663 1.6092097 -515.92657 0 6800 -515.9267 -515.9267 -10.509292 -16.404441 4.8040355 -19.927469 -515.9267 0 6900 -515.9267 -515.9267 -0.048348861 -0.14028774 0.039399741 -0.044158589 -515.9267 0 7000 -515.9267 -515.9267 0.016914537 -0.030156592 0.049125151 0.031775052 -515.9267 0 7077 -515.9267 -515.9267 0.00069571946 -9.5893804e-05 -0.0021527809 0.0043358331 -515.9267 0 Loop time of 0.524621 on 1 procs for 412 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 = -515.924717192 -515.926698566 -515.926698566 Force two-norm initial, final = 0.823283 7.61871e-06 Force max component initial, final = 0.681504 3.42802e-06 Final line search alpha, max atom move = 1 3.42802e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41475 | 0.41475 | 0.41475 | 0.0 | 79.06 Neigh | 0.045565 | 0.045565 | 0.045565 | 0.0 | 8.69 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 4.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04049 | | | 7.72 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 = 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 : 7077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7077 -515.89406 -515.89406 281.83752 -152.64868 287.89432 710.26693 -515.89406 0 7100 -515.89495 -515.89495 -232.6728 -189.4803 -339.6502 -168.88791 -515.89495 0 7200 -515.89521 -515.89521 -22.658435 -14.797066 -33.455007 -19.723231 -515.89521 0 7300 -515.89521 -515.89521 1.3361588 0.035109109 3.4750107 0.49835647 -515.89521 0 7400 -515.89521 -515.89521 -2.2272023e-05 0.012941464 -0.0028561571 -0.010152123 -515.89521 0 7500 -515.89521 -515.89521 2.2102422e-05 2.3594963e-05 2.2768785e-05 1.9943519e-05 -515.89521 0 7510 -515.89521 -515.89521 -2.7479495e-08 -6.6209338e-07 3.9720497e-07 1.8244992e-07 -515.89521 0 Loop time of 0.598835 on 1 procs for 433 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 = -515.894057377 -515.895211792 -515.895211792 Force two-norm initial, final = 0.630859 1.08327e-09 Force max component initial, final = 0.561702 5.23755e-10 Final line search alpha, max atom move = 1 5.23755e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50192 | 0.50192 | 0.50192 | 0.0 | 83.82 Neigh | 0.036359 | 0.036359 | 0.036359 | 0.0 | 6.07 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.04416 | | | 7.37 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: 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 = 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 : 7510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7510 -515.86937 -515.86937 227.58141 -173.78721 192.09229 664.43915 -515.86937 0 7600 -515.87023 -515.87023 6.1718578 -7.8191086 7.8207484 18.513934 -515.87023 0 7700 -515.87025 -515.87025 -3.483591 0.82341154 -7.8574794 -3.4167051 -515.87025 0 7800 -515.87025 -515.87025 -0.33667976 -0.04279284 0.62274853 -1.589995 -515.87025 0 7900 -515.87025 -515.87025 -0.12194195 0.020511911 -0.11895581 -0.26738194 -515.87025 0 8000 -515.87025 -515.87025 -0.055545525 -0.016016654 -0.092271191 -0.058348731 -515.87025 0 8015 -515.87025 -515.87025 0.0080333246 0.0059681047 0.0085665813 0.0095652879 -515.87025 0 Loop time of 0.727204 on 1 procs for 505 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 = -515.869365678 -515.870249685 -515.870249685 Force two-norm initial, final = 0.57205 2.20957e-05 Force max component initial, final = 0.525563 7.56532e-06 Final line search alpha, max atom move = 1 7.56532e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61114 | 0.61114 | 0.61114 | 0.0 | 84.04 Neigh | 0.027674 | 0.027674 | 0.027674 | 0.0 | 3.81 Comm | 0.016354 | 0.016354 | 0.016354 | 0.0 | 2.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.08 Other | | 0.07138 | | | 9.82 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: 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 = 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 : 8015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8015 -515.85349 -515.85349 241.57035 -37.854546 111.23935 651.32625 -515.85349 0 8100 -515.85425 -515.85425 -33.676195 -63.456583 -27.816777 -9.7552249 -515.85425 0 8200 -515.85426 -515.85426 -1.3686104 1.3209189 -3.9160701 -1.5106801 -515.85426 0 8300 -515.85426 -515.85426 1.619475 1.7819975 3.68027 -0.60384259 -515.85426 0 8400 -515.85426 -515.85426 0.068024991 0.54979396 0.013937397 -0.35965639 -515.85426 0 8500 -515.85426 -515.85426 0.014652957 0.056396783 -0.078559763 0.066121851 -515.85426 0 8600 -515.85426 -515.85426 1.6906203e-05 -2.9645278e-05 -4.179356e-05 0.00012215745 -515.85426 0 8622 -515.85426 -515.85426 6.2167067e-06 -2.5600397e-05 -3.0817478e-05 7.5067995e-05 -515.85426 0 Loop time of 1.32222 on 1 procs for 607 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 = -515.853492513 -515.854260169 -515.854260169 Force two-norm initial, final = 0.528654 7.80182e-08 Force max component initial, final = 0.515279 5.93834e-08 Final line search alpha, max atom move = 1 5.93834e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 84.08 Neigh | 0.062738 | 0.062738 | 0.062738 | 0.0 | 4.74 Comm | 0.03273 | 0.03273 | 0.03273 | 0.0 | 2.48 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.1143 | | | 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: 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 = 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 : 8622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8622 -515.84818 -515.84818 256.17097 100.96754 34.241026 633.30436 -515.84818 0 8700 -515.84882 -515.84882 14.174806 22.474232 7.1534134 12.896772 -515.84882 0 8800 -515.84882 -515.84882 0.34038748 1.0104991 0.091594688 -0.080931319 -515.84882 0 8900 -515.84883 -515.84883 0.029792008 -0.056273597 0.041979809 0.10366981 -515.84883 0 9000 -515.84883 -515.84883 -0.02172195 -0.042160788 -0.056514712 0.033509651 -515.84883 0 9100 -515.84883 -515.84883 -4.4328437e-05 -8.0087776e-05 -5.8454253e-05 5.5567181e-06 -515.84883 0 9117 -515.84883 -515.84883 5.158506e-05 5.0968208e-05 4.1127837e-05 6.2659134e-05 -515.84883 0 Loop time of 0.764165 on 1 procs for 495 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 = -515.848180178 -515.8488254 -515.8488254 Force two-norm initial, final = 0.511331 7.195e-08 Force max component initial, final = 0.50112 4.95772e-08 Final line search alpha, max atom move = 1 4.95772e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62118 | 0.62118 | 0.62118 | 0.0 | 81.29 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 2.99 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 7.70 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.06062 | | | 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: 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 = 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 : 9117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9117 -515.85336 -515.85336 252.62223 226.05272 -44.806164 576.62014 -515.85336 0 9200 -515.85385 -515.85385 -3.2856563 -16.225038 -26.264063 32.632132 -515.85385 0 9300 -515.85387 -515.85387 0.091740375 4.3586395 -1.7219564 -2.361462 -515.85387 0 9400 -515.85387 -515.85387 0.051808044 0.071100236 -0.33549072 0.41981462 -515.85387 0 9500 -515.85387 -515.85387 -0.00057328558 -0.001600312 0.00064327242 -0.00076281718 -515.85387 0 9600 -515.85387 -515.85387 1.9637209e-05 2.3792883e-05 1.0735068e-05 2.4383676e-05 -515.85387 0 9700 -515.85387 -515.85387 4.4512924e-09 5.0760332e-08 -5.3356638e-08 1.5950184e-08 -515.85387 0 9740 -515.85387 -515.85387 8.0543122e-09 2.5134144e-09 -4.3821242e-09 2.6031646e-08 -515.85387 0 Loop time of 1.09417 on 1 procs for 623 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 = -515.853363653 -515.853865847 -515.853865847 Force two-norm initial, final = 0.494059 2.26922e-11 Force max component initial, final = 0.456355 2.06012e-11 Final line search alpha, max atom move = 1 2.06012e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88292 | 0.88292 | 0.88292 | 0.0 | 80.69 Neigh | 0.058746 | 0.058746 | 0.058746 | 0.0 | 5.37 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 2.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1285 | | | 11.75 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 = 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 : 9740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9740 -515.86712 -515.86712 217.46791 326.38902 -110.74572 436.76042 -515.86712 0 9800 -515.86742 -515.86742 -38.875125 1.0471232 -92.031731 -25.640766 -515.86742 0 9900 -515.86744 -515.86744 -0.11811876 0.29215136 -2.6683885 2.0218809 -515.86744 0 10000 -515.86744 -515.86744 -0.052969301 -0.32006998 -0.34999496 0.51115704 -515.86744 0 10100 -515.86744 -515.86744 -0.0011849488 0.0012464016 -0.0048263339 2.5086013e-05 -515.86744 0 10200 -515.86744 -515.86744 4.9974161e-06 -5.1055749e-05 5.4432963e-05 1.1615035e-05 -515.86744 0 10300 -515.86744 -515.86744 4.0664473e-08 1.0720984e-06 1.1427763e-06 -2.0928813e-06 -515.86744 0 10313 -515.86744 -515.86744 -1.508831e-08 -6.7122806e-07 -4.3254703e-08 6.6921783e-07 -515.86744 0 Loop time of 1.32396 on 1 procs for 573 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 = -515.86712157 -515.867435564 -515.867435564 Force two-norm initial, final = 0.443816 8.13524e-10 Force max component initial, final = 0.345733 5.31359e-10 Final line search alpha, max atom move = 1 5.31359e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 80.06 Neigh | 0.033606 | 0.033606 | 0.033606 | 0.0 | 2.54 Comm | 0.050519 | 0.050519 | 0.050519 | 0.0 | 3.82 Output | 0.012341 | 0.012341 | 0.012341 | 0.0 | 0.93 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1667 | | | 12.59 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: 19518 ave 19518 max 19518 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 : 10313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10313 -515.88759 -515.88759 -54.274083 17.525217 -227.4326 47.085137 -515.88759 0 10400 -515.88785 -515.88785 -0.2944019 -0.79871243 -0.29960271 0.21510943 -515.88785 0 10489 -515.88785 -515.88785 0.019635538 0.088272068 0.013639887 -0.043005342 -515.88785 0 Loop time of 0.313094 on 1 procs for 176 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 = -515.887587764 -515.887849672 -515.887849672 Force two-norm initial, final = 0.20637 9.11249e-05 Force max component initial, final = 0.180063 6.98828e-05 Final line search alpha, max atom move = 1 6.98828e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28067 | 0.28067 | 0.28067 | 0.0 | 89.64 Neigh | 0.0051103 | 0.0051103 | 0.0051103 | 0.0 | 1.63 Comm | 0.0064099 | 0.0064099 | 0.0064099 | 0.0 | 2.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.07 Other | | 0.02066 | | | 6.60 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 : 10489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10489 -515.91813 -515.91813 -372.50981 -379.60393 -352.37131 -385.5542 -515.91813 0 10500 -515.91899 -515.91899 -40.210019 -98.492054 58.143686 -80.281689 -515.91899 0 10600 -515.91913 -515.91913 -0.86866509 -1.7709968 -0.11041191 -0.72458651 -515.91913 0 10700 -515.91913 -515.91913 -1.0062982 -1.3893045 -2.1351117 0.50552152 -515.91913 0 10800 -515.91913 -515.91913 -0.27902474 0.059537494 -0.17280478 -0.72380693 -515.91913 0 10900 -515.91913 -515.91913 0.097307866 0.096331488 0.094165557 0.10142655 -515.91913 0 11000 -515.91913 -515.91913 0.014816537 0.015839445 0.024909704 0.0037004611 -515.91913 0 11100 -515.91913 -515.91913 0.015851152 0.032692905 0.022949459 -0.0080889083 -515.91913 0 11168 -515.91913 -515.91913 0.00444527 -0.0056642087 0.0085034983 0.010496521 -515.91913 0 Loop time of 1.31189 on 1 procs for 679 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 = -515.918130621 -515.919131676 -515.919131676 Force two-norm initial, final = 0.532393 1.51764e-05 Force max component initial, final = 0.305236 8.30856e-06 Final line search alpha, max atom move = 1 8.30856e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 83.88 Neigh | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.26 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 2.96 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.1551 | | | 11.83 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 = 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 : 11168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11168 -515.95693 -515.95693 -378.3385 -216.82485 -405.50602 -512.68464 -515.95693 0 11200 -515.95797 -515.95797 14.533311 -54.048297 75.416478 22.231753 -515.95797 0 11300 -515.95804 -515.95804 -1.9145268 0.79830515 0.19338317 -6.7352689 -515.95804 0 11400 -515.95804 -515.95804 -0.097433031 -0.49064379 -0.22708145 0.42542614 -515.95804 0 11500 -515.95804 -515.95804 -0.034465212 -0.22289282 -0.26039098 0.37988816 -515.95804 0 11577 -515.95804 -515.95804 0.0016359476 0.0020385735 0.0020727755 0.00079649383 -515.95804 0 Loop time of 0.639439 on 1 procs for 409 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 = -515.95693308 -515.958036463 -515.958036463 Force two-norm initial, final = 0.565132 1.13832e-05 Force max component initial, final = 0.405778 3.03076e-06 Final line search alpha, max atom move = 1 3.03076e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 80.97 Neigh | 0.043171 | 0.043171 | 0.043171 | 0.0 | 6.75 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.06139 | | | 9.60 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: 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 : 11577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11577 -515.9925 -515.9925 -262.43645 73.31984 -431.34141 -429.28778 -515.9925 0 11600 -515.99309 -515.99309 -26.588922 26.926552 -41.721416 -64.971902 -515.99309 0 11700 -515.99315 -515.99315 11.873973 20.401577 -0.039886667 15.260227 -515.99315 0 11800 -515.99315 -515.99315 0.057583902 1.9024983 -0.84122435 -0.88852225 -515.99315 0 11900 -515.99315 -515.99315 0.93622621 1.1969583 1.8820375 -0.27031719 -515.99315 0 12000 -515.99315 -515.99315 -0.0067806712 -0.0020909492 -0.00072394589 -0.017527118 -515.99315 0 12100 -515.99315 -515.99315 0.014341318 0.014461603 0.026402537 0.0021598143 -515.99315 0 12200 -515.99315 -515.99315 0.00089891095 0.0015745705 0.00046748561 0.00065467672 -515.99315 0 12278 -515.99315 -515.99315 0.00013485438 -0.0015144348 -0.0013448008 0.0032637987 -515.99315 0 Loop time of 1.25489 on 1 procs for 701 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 = -515.992498055 -515.99314905 -515.99314905 Force two-norm initial, final = 0.498072 3.11759e-06 Force max component initial, final = 0.341314 2.58252e-06 Final line search alpha, max atom move = 1 2.58252e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95385 | 0.95385 | 0.95385 | 0.0 | 76.01 Neigh | 0.12586 | 0.12586 | 0.12586 | 0.0 | 10.03 Comm | 0.05918 | 0.05918 | 0.05918 | 0.0 | 4.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1151 | | | 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 = 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 : 12278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12278 -516.01251 -516.01251 -117.03052 289.09129 -422.17868 -218.00418 -516.01251 0 12300 -516.01269 -516.01269 3.7128269 45.595555 -20.496394 -13.960681 -516.01269 0 12400 -516.01272 -516.01272 -0.85009308 -0.5976491 -1.7131814 -0.23944872 -516.01272 0 12500 -516.01272 -516.01272 0.0022076887 -0.029520565 0.052558541 -0.01641491 -516.01272 0 12600 -516.01272 -516.01272 0.00097528898 0.0058028968 -0.011144207 0.0082671772 -516.01272 0 12680 -516.01272 -516.01272 0.0045009148 0.0056286948 0.0033957595 0.0044782899 -516.01272 0 Loop time of 0.52794 on 1 procs for 402 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 = -516.012510217 -516.012715575 -516.012715575 Force two-norm initial, final = 0.443675 6.30507e-06 Force max component initial, final = 0.334015 4.45219e-06 Final line search alpha, max atom move = 1 4.45219e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44049 | 0.44049 | 0.44049 | 0.0 | 83.44 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 3.39 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 2.32 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.05678 | | | 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 = 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 : 12680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12680 -516.00748 -516.00748 25.545434 404.68157 -382.59 54.544738 -516.00748 0 12700 -516.00755 -516.00755 -19.826146 -9.5615896 -26.731124 -23.185725 -516.00755 0 12800 -516.00755 -516.00755 -1.1370529 -1.1023101 -0.89849049 -1.410358 -516.00755 0 12900 -516.00755 -516.00755 -0.12516671 -0.28332506 0.20991682 -0.30209188 -516.00755 0 13000 -516.00755 -516.00755 0.1958878 0.20368687 0.24641456 0.13756196 -516.00755 0 13055 -516.00755 -516.00755 -0.00014474621 -0.00022256825 -0.00053690316 0.00032523279 -516.00755 0 Loop time of 0.386957 on 1 procs for 375 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.007481929 -516.007552796 -516.007552796 Force two-norm initial, final = 0.442917 4.95998e-06 Force max component initial, final = 0.320152 9.04793e-07 Final line search alpha, max atom move = 1 9.04793e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33286 | 0.33286 | 0.33286 | 0.0 | 86.02 Neigh | 0.0074387 | 0.0074387 | 0.0074387 | 0.0 | 1.92 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.85 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.10 Other | | 0.03515 | | | 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: 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 = 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 : 13055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13055 -515.9717 -515.9717 170.8594 450.49881 -309.45244 371.53181 -515.9717 0 13100 -515.97219 -515.97219 -10.031132 9.4285807 -22.801142 -16.720835 -515.97219 0 13200 -515.9722 -515.9722 3.3201355 3.1591082 1.1208644 5.6804339 -515.9722 0 13300 -515.97221 -515.97221 1.0984432 1.221125 0.71642735 1.3577772 -515.97221 0 13400 -515.97221 -515.97221 -0.71633206 -0.93790743 -0.62663493 -0.58445384 -515.97221 0 13494 -515.97221 -515.97221 -0.0029868316 0.0022250867 0.0041971556 -0.015382737 -515.97221 0 Loop time of 0.439285 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971700927 -515.972205772 -515.972205772 Force two-norm initial, final = 0.53182 3.11464e-05 Force max component initial, final = 0.356404 1.21696e-05 Final line search alpha, max atom move = 1 1.21696e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37072 | 0.37072 | 0.37072 | 0.0 | 84.39 Neigh | 0.016295 | 0.016295 | 0.016295 | 0.0 | 3.71 Comm | 0.013236 | 0.013236 | 0.013236 | 0.0 | 3.01 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.10 Other | | 0.03849 | | | 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 = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13494 -515.90436 -515.90436 321.59496 467.55147 -194.78732 692.02072 -515.90436 0 13500 -515.90553 -515.90553 72.942667 341.97103 -165.9646 42.821568 -515.90553 0 13600 -515.90606 -515.90606 11.729177 14.70765 15.823383 4.6564974 -515.90606 0 13700 -515.90606 -515.90606 -0.51932175 -0.019768631 -0.8568865 -0.68131012 -515.90606 0 13800 -515.90606 -515.90606 0.29538294 0.67456945 0.44668892 -0.23510954 -515.90606 0 13900 -515.90606 -515.90606 -0.00072319495 0.00053173936 -0.002774645 7.3320785e-05 -515.90606 0 13902 -515.90606 -515.90606 -0.014671515 -0.039793454 0.013815457 -0.01803655 -515.90606 0 Loop time of 0.404213 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904358925 -515.906059244 -515.906059244 Force two-norm initial, final = 0.703614 3.66956e-05 Force max component initial, final = 0.547529 3.14869e-05 Final line search alpha, max atom move = 1 3.14869e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33214 | 0.33214 | 0.33214 | 0.0 | 82.17 Neigh | 0.025014 | 0.025014 | 0.025014 | 0.0 | 6.19 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 3.09 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.03407 | | | 8.43 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 = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13902 -515.81057 -515.81057 431.05337 454.74896 -72.727887 911.13903 -515.81057 0 14000 -515.81416 -515.81416 2.5655755 -18.614952 22.909571 3.4021067 -515.81416 0 14100 -515.81417 -515.81417 1.7341213 -2.7944392 3.3649741 4.6318292 -515.81417 0 14200 -515.81417 -515.81417 -0.2696534 -1.0032235 -0.29373541 0.48799874 -515.81417 0 14300 -515.81417 -515.81417 -0.042212814 -0.10915869 -0.028138479 0.010658726 -515.81417 0 14400 -515.81417 -515.81417 0.002883609 0.004769824 -0.00030156467 0.0041825676 -515.81417 0 14407 -515.81417 -515.81417 -0.0017162278 -0.002383536 -0.0014836502 -0.0012814971 -515.81417 0 Loop time of 0.60213 on 1 procs for 505 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 = -515.810574377 -515.814168 -515.814168 Force two-norm initial, final = 0.851272 3.16936e-06 Force max component initial, final = 0.721041 1.8867e-06 Final line search alpha, max atom move = 1 1.8867e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49035 | 0.49035 | 0.49035 | 0.0 | 81.44 Neigh | 0.032393 | 0.032393 | 0.032393 | 0.0 | 5.38 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 2.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.06333 | | | 10.52 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: 19510 ave 19510 max 19510 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 = 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 : 14407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14407 -515.70022 -515.70022 531.31157 444.63154 63.719202 1085.584 -515.70022 0 14500 -515.70578 -515.70578 -6.9339627 2.5391123 -2.139417 -21.201583 -515.70578 0 14600 -515.7058 -515.7058 1.0959643 1.0888143 2.7834607 -0.58438223 -515.7058 0 14700 -515.7058 -515.7058 0.44205078 0.0099111865 0.11788171 1.1983595 -515.7058 0 14800 -515.7058 -515.7058 -0.0007573953 -0.014803108 0.0078303946 0.0047005271 -515.7058 0 14828 -515.7058 -515.7058 -3.5197598e-06 -3.0897525e-05 -5.3543017e-05 7.3881262e-05 -515.7058 0 Loop time of 0.621083 on 1 procs for 421 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 = -515.70022215 -515.705798866 -515.705798866 Force two-norm initial, final = 0.988707 1.49464e-07 Force max component initial, final = 0.859387 5.849e-08 Final line search alpha, max atom move = 1 5.849e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54662 | 0.54662 | 0.54662 | 0.0 | 88.01 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 3.87 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 2.13 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.03667 | | | 5.90 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: 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 : 14828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14828 -515.58224 -515.58224 489.95058 236.73081 82.596553 1150.5244 -515.58224 0 14900 -515.58871 -515.58871 -12.011594 -26.150511 -4.2383504 -5.6459214 -515.58871 0 15000 -515.58882 -515.58882 1.2810638 -5.6556682 4.0402571 5.4586024 -515.58882 0 15100 -515.58883 -515.58883 -0.99492699 -3.5051151 -1.4827126 2.0030467 -515.58883 0 15200 -515.58883 -515.58883 0.34872116 -0.49759082 1.9282478 -0.38449355 -515.58883 0 15300 -515.58883 -515.58883 -0.047976674 -0.12685186 -0.01317378 -0.0039043872 -515.58883 0 15400 -515.58883 -515.58883 -0.003809674 -0.0059249383 -0.010790039 0.0052859552 -515.58883 0 15500 -515.58883 -515.58883 -9.2208779e-05 -0.00010173343 0.00047428433 -0.00064917724 -515.58883 0 15537 -515.58883 -515.58883 5.8940967e-06 -0.00029121212 0.00042317871 -0.0001142843 -515.58883 0 Loop time of 1.04934 on 1 procs for 709 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 = -515.582237108 -515.588826107 -515.588826107 Force two-norm initial, final = 1.00073 4.99505e-07 Force max component initial, final = 0.911193 3.35284e-07 Final line search alpha, max atom move = 1 3.35284e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78881 | 0.78881 | 0.78881 | 0.0 | 75.17 Neigh | 0.14845 | 0.14845 | 0.14845 | 0.0 | 14.15 Comm | 0.041155 | 0.041155 | 0.041155 | 0.0 | 3.92 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.08 Other | | 0.06994 | | | 6.67 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 = 106 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 : 15537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15537 -515.45749 -515.45749 322.81137 -150.36822 5.8957579 1112.9066 -515.45749 0 15600 -515.46375 -515.46375 -44.999 -41.221609 -81.89 -11.885392 -515.46375 0 15700 -515.46391 -515.46391 -1.4378463 -2.0824644 -0.82356419 -1.4075103 -515.46391 0 15800 -515.46391 -515.46391 -0.047713672 -0.17571684 -0.1262355 0.15881132 -515.46391 0 15900 -515.46391 -515.46391 0.89655234 1.0468383 1.0926022 0.55021657 -515.46391 0 16000 -515.46391 -515.46391 0.028781536 0.044314433 -0.0032357942 0.045265968 -515.46391 0 16100 -515.46391 -515.46391 4.7088768e-05 3.0903788e-05 3.708524e-05 7.3277277e-05 -515.46391 0 16117 -515.46391 -515.46391 -7.491017e-06 -7.8164578e-06 -1.0109145e-05 -4.5474484e-06 -515.46391 0 Loop time of 0.822155 on 1 procs for 580 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 = -515.45748663 -515.463911353 -515.463911353 Force two-norm initial, final = 0.958033 2.01654e-08 Force max component initial, final = 0.881792 8.01223e-09 Final line search alpha, max atom move = 1 8.01223e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65573 | 0.65573 | 0.65573 | 0.0 | 79.76 Neigh | 0.080867 | 0.080867 | 0.080867 | 0.0 | 9.84 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.65 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.08 Other | | 0.06292 | | | 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: 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 = 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 : 16117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16117 -515.32801 -515.32801 342.39947 -219.84624 88.145622 1158.899 -515.32801 0 16200 -515.33498 -515.33498 -15.36961 -21.340399 -17.623174 -7.1452572 -515.33498 0 16300 -515.33504 -515.33504 5.8944719 -1.2224639 15.910026 2.9958539 -515.33504 0 16400 -515.33504 -515.33504 1.3692151 0.27844092 1.3346005 2.4946039 -515.33504 0 16500 -515.33504 -515.33504 -0.23850519 -0.34952358 -0.16526456 -0.20072743 -515.33504 0 16600 -515.33504 -515.33504 -0.00044875501 0.0003690055 -0.00074113187 -0.00097413864 -515.33504 0 16670 -515.33504 -515.33504 -1.0719154e-05 -1.1008331e-05 -8.0798199e-06 -1.3069313e-05 -515.33504 0 Loop time of 0.621989 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 = -515.328010382 -515.335044143 -515.335044143 Force two-norm initial, final = 1.00564 2.32856e-08 Force max component initial, final = 0.918575 1.03582e-08 Final line search alpha, max atom move = 1 1.03582e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48887 | 0.48887 | 0.48887 | 0.0 | 78.60 Neigh | 0.059712 | 0.059712 | 0.059712 | 0.0 | 9.60 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 3.34 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.05192 | | | 8.35 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 = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16670 -515.20268 -515.20268 391.09668 -201.43326 182.62289 1192.1004 -515.20268 0 16700 -515.20926 -515.20926 -92.244348 -100.31161 -80.957108 -95.464328 -515.20926 0 16800 -515.21 -515.21 -5.6537734 -11.055658 -4.5798702 -1.3257918 -515.21 0 16900 -515.21002 -515.21002 -3.3395856 -3.8661083 -2.9412993 -3.2113491 -515.21002 0 17000 -515.21002 -515.21002 -0.35139265 -0.21580566 -1.0793557 0.24098343 -515.21002 0 17100 -515.21002 -515.21002 0.045419386 0.25044738 -0.2150635 0.10087428 -515.21002 0 17200 -515.21002 -515.21002 -0.027566972 -0.050877165 -0.01872728 -0.01309647 -515.21002 0 17216 -515.21002 -515.21002 0.054615156 -0.016340349 0.13928091 0.040904909 -515.21002 0 Loop time of 0.609307 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 = -515.202679455 -515.210016121 -515.210016121 Force two-norm initial, final = 1.03462 0.000121291 Force max component initial, final = 0.945298 0.000110483 Final line search alpha, max atom move = 1 0.000110483 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48726 | 0.48726 | 0.48726 | 0.0 | 79.97 Neigh | 0.048874 | 0.048874 | 0.048874 | 0.0 | 8.02 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.11 Other | | 0.05247 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 17216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17216 -515.08848 -515.08848 435.16489 -132.10744 242.33701 1195.2651 -515.08848 0 17300 -515.09548 -515.09548 -29.438086 -18.522627 107.85054 -177.64217 -515.09548 0 17400 -515.09562 -515.09562 -3.1110232 -4.0630355 -6.4741721 1.2041381 -515.09562 0 17500 -515.09562 -515.09562 0.11439273 0.38687516 -0.52118689 0.47748993 -515.09562 0 17600 -515.09562 -515.09562 -0.0017853201 -0.014148055 -0.0078572224 0.016649317 -515.09562 0 17634 -515.09562 -515.09562 -0.038839031 -0.052318737 -0.023547135 -0.040651222 -515.09562 0 Loop time of 0.624997 on 1 procs for 418 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 = -515.088476318 -515.095623845 -515.095623845 Force two-norm initial, final = 1.03231 6.14753e-05 Force max component initial, final = 0.948279 4.15369e-05 Final line search alpha, max atom move = 1 4.15369e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5053 | 0.5053 | 0.5053 | 0.0 | 80.85 Neigh | 0.03881 | 0.03881 | 0.03881 | 0.0 | 6.21 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 4.16 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.08 Other | | 0.05429 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 17634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17634 -514.99058 -514.99058 456.7375 -14.151074 220.03331 1164.3303 -514.99058 0 17700 -514.99686 -514.99686 66.388954 153.11321 30.629547 15.42411 -514.99686 0 17800 -514.99702 -514.99702 -2.4058657 -0.36076308 -3.2922205 -3.5646135 -514.99702 0 17900 -514.99702 -514.99702 1.4184848 1.7277329 0.64567444 1.8820472 -514.99702 0 18000 -514.99702 -514.99702 -0.12821116 -1.1291863 0.92396538 -0.17941254 -514.99702 0 18100 -514.99702 -514.99702 0.0208197 -0.0036013656 0.02322 0.042840465 -514.99702 0 18200 -514.99702 -514.99702 0.01602936 0.0076095739 0.048104845 -0.0076263398 -514.99702 0 18213 -514.99702 -514.99702 -0.0030057469 -0.021028524 0.044543967 -0.032532684 -514.99702 0 Loop time of 0.684913 on 1 procs for 579 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 = -514.99057916 -514.99702028 -514.99702028 Force two-norm initial, final = 0.991664 4.76939e-05 Force max component initial, final = 0.924242 3.53751e-05 Final line search alpha, max atom move = 1 3.53751e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56957 | 0.56957 | 0.56957 | 0.0 | 83.16 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 4.22 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 2.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.06853 | | | 10.01 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: 19494 ave 19494 max 19494 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 : 18213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18213 -514.91221 -514.91221 449.93944 147.73018 99.286071 1102.8021 -514.91221 0 18300 -514.91752 -514.91752 -5.0529411 -40.959003 21.529834 4.2703462 -514.91752 0 18400 -514.91761 -514.91761 -1.1294436 -2.926791 1.7928285 -2.2543681 -514.91761 0 18500 -514.91762 -514.91762 -0.60731077 -0.90411861 -0.44585051 -0.4719632 -514.91762 0 18600 -514.91762 -514.91762 0.17901865 0.18624293 -0.057575085 0.4083881 -514.91762 0 18700 -514.91762 -514.91762 0.069817726 0.070021796 0.056388461 0.08304292 -514.91762 0 18800 -514.91762 -514.91762 0.016760802 0.019334492 0.015990247 0.014957666 -514.91762 0 18871 -514.91762 -514.91762 -0.00072682995 -0.0005987241 0.0017105783 -0.003292344 -514.91762 0 Loop time of 1.07106 on 1 procs for 658 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912208363 -514.917617473 -514.917617473 Force two-norm initial, final = 0.928367 3.02347e-06 Force max component initial, final = 0.875891 2.61495e-06 Final line search alpha, max atom move = 1 2.61495e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9193 | 0.9193 | 0.9193 | 0.0 | 85.83 Neigh | 0.043212 | 0.043212 | 0.043212 | 0.0 | 4.03 Comm | 0.033439 | 0.033439 | 0.033439 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.07434 | | | 6.94 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 = 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 : 18871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18871 -514.85552 -514.85552 457.25977 320.19138 9.0371663 1042.5508 -514.85552 0 18900 -514.8593 -514.8593 63.106707 86.936275 46.454007 55.92984 -514.8593 0 19000 -514.86005 -514.86005 -2.4171469 -3.871722 1.2640429 -4.6437617 -514.86005 0 19100 -514.86006 -514.86006 -2.096024 -2.3325429 -0.31326723 -3.6422619 -514.86006 0 19200 -514.86006 -514.86006 0.70710916 1.3287559 -3.4958066 4.2883781 -514.86006 0 19300 -514.86006 -514.86006 0.25258316 0.70693661 0.33426155 -0.28344867 -514.86006 0 19400 -514.86006 -514.86006 -0.00051368208 -0.00099798033 -0.00076669202 0.0002236261 -514.86006 0 19459 -514.86006 -514.86006 0.00016102418 0.00019717724 2.7174159e-05 0.00025872115 -514.86006 0 Loop time of 0.893721 on 1 procs for 588 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 = -514.855519267 -514.860058951 -514.860058951 Force two-norm initial, final = 0.897414 3.69759e-07 Force max component initial, final = 0.828485 2.05604e-07 Final line search alpha, max atom move = 1 2.05604e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72011 | 0.72011 | 0.72011 | 0.0 | 80.57 Neigh | 0.055269 | 0.055269 | 0.055269 | 0.0 | 6.18 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 2.28 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.09718 | | | 10.87 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 = 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 : 19459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19459 -514.82106 -514.82106 389.21965 252.17901 8.3422367 907.1377 -514.82106 0 19500 -514.8237 -514.8237 -126.30413 -87.817996 -127.99856 -163.09583 -514.8237 0 19600 -514.8241 -514.8241 0.11736043 -8.9838494 3.6539095 5.6820212 -514.8241 0 19700 -514.82411 -514.82411 4.6038486 -2.3129126 0.57640111 15.548057 -514.82411 0 19800 -514.82411 -514.82411 1.4281555 0.033789541 1.776152 2.4745249 -514.82411 0 19900 -514.82411 -514.82411 0.18989663 0.95925472 -0.11407558 -0.27548924 -514.82411 0 20000 -514.82411 -514.82411 -0.01134907 0.056046212 0.015683865 -0.10577729 -514.82411 0 20100 -514.82411 -514.82411 -0.0045616592 -0.14033845 -0.034461571 0.16111504 -514.82411 0 20200 -514.82411 -514.82411 -0.0024566303 -0.0020852663 -0.0042298693 -0.0010547554 -514.82411 0 20300 -514.82411 -514.82411 -1.2936042e-07 1.6731924e-05 -1.0303618e-05 -6.8163865e-06 -514.82411 0 20350 -514.82411 -514.82411 -4.7493554e-08 2.9684131e-07 -3.7651981e-07 -6.2802163e-08 -514.82411 0 Loop time of 1.39027 on 1 procs for 891 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821058012 -514.82411225 -514.82411225 Force two-norm initial, final = 0.769509 5.9448e-10 Force max component initial, final = 0.721267 2.99527e-10 Final line search alpha, max atom move = 1 2.99527e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 81.14 Neigh | 0.058754 | 0.058754 | 0.058754 | 0.0 | 4.23 Comm | 0.060355 | 0.060355 | 0.060355 | 0.0 | 4.34 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.07 Other | | 0.1419 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 20350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20350 -514.80144 -514.80144 219.7618 1.4416028 8.2724466 649.57135 -514.80144 0 20400 -514.80264 -514.80264 -52.881674 -9.4011435 -71.886769 -77.357111 -514.80264 0 20500 -514.80277 -514.80277 2.9843987 1.670024 0.7580363 6.5251358 -514.80277 0 20600 -514.80277 -514.80277 1.349178 1.7936366 0.73774295 1.5161544 -514.80277 0 20700 -514.80277 -514.80277 2.8855138 3.7966505 3.7338722 1.1260188 -514.80277 0 20800 -514.80277 -514.80277 -0.96526945 -1.8770562 -0.55681827 -0.46193392 -514.80277 0 20900 -514.80277 -514.80277 0.0069936193 0.063555163 0.028266311 -0.070840616 -514.80277 0 20943 -514.80277 -514.80277 -0.031416882 -0.033979316 0.010925461 -0.071196792 -514.80277 0 Loop time of 0.724895 on 1 procs for 593 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 = -514.801439526 -514.802770942 -514.802770942 Force two-norm initial, final = 0.528269 6.63186e-05 Force max component initial, final = 0.516708 5.66312e-05 Final line search alpha, max atom move = 1 5.66312e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61922 | 0.61922 | 0.61922 | 0.0 | 85.42 Neigh | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.68 Comm | 0.029545 | 0.029545 | 0.029545 | 0.0 | 4.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.05591 | | | 7.71 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: 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 : 20943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20943 -514.79168 -514.79168 129.01538 3.6910252 2.0275334 381.32758 -514.79168 0 21000 -514.79207 -514.79207 25.089226 21.081794 47.113833 7.0720504 -514.79207 0 21100 -514.79209 -514.79209 1.2079924 1.9221528 0.90034985 0.80147461 -514.79209 0 21200 -514.79209 -514.79209 0.32663954 -0.32626034 0.7274571 0.57872186 -514.79209 0 21300 -514.79209 -514.79209 0.10959174 0.11799763 0.10058091 0.11019667 -514.79209 0 21400 -514.79209 -514.79209 0.012298027 0.014259583 0.018822664 0.0038118352 -514.79209 0 21420 -514.79209 -514.79209 0.00033060983 -0.001340969 0.0019515322 0.00038126631 -514.79209 0 Loop time of 0.624133 on 1 procs for 477 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 = -514.791683551 -514.792092131 -514.792092131 Force two-norm initial, final = 0.309252 3.49681e-06 Force max component initial, final = 0.303412 1.55303e-06 Final line search alpha, max atom move = 1 1.55303e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50791 | 0.50791 | 0.50791 | 0.0 | 81.38 Neigh | 0.017516 | 0.017516 | 0.017516 | 0.0 | 2.81 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.08248 | | | 13.21 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: 19494 ave 19494 max 19494 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 : 21420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21420 -514.79073 -514.79073 17.58885 8.8291288 -7.4392342 51.376657 -514.79073 0 21500 -514.79073 -514.79073 0.32912277 0.099583848 0.6833094 0.20447506 -514.79073 0 21600 -514.79073 -514.79073 -0.31317604 -0.2562465 -0.34323322 -0.34004839 -514.79073 0 21700 -514.79073 -514.79073 0.0033149507 0.0030180308 -0.007818598 0.014745419 -514.79073 0 21800 -514.79073 -514.79073 2.1806725e-06 7.1374363e-06 1.245618e-06 -1.8410366e-06 -514.79073 0 21821 -514.79073 -514.79073 -1.5950302e-05 0.0005801713 0.00052980487 -0.0011578271 -514.79073 0 Loop time of 0.418236 on 1 procs for 401 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 = -514.790727688 -514.790734768 -514.790734768 Force two-norm initial, final = 0.0426353 1.1166e-06 Force max component initial, final = 0.040885 9.21383e-07 Final line search alpha, max atom move = 1 9.21383e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36282 | 0.36282 | 0.36282 | 0.0 | 86.75 Neigh | 0.0027783 | 0.0027783 | 0.0027783 | 0.0 | 0.66 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 2.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03979 | | | 9.51 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 : 21821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21821 -514.79794 -514.79794 -89.611865 10.88393 -18.804212 -260.91531 -514.79794 0 21900 -514.79814 -514.79814 -15.757065 -8.6514095 -38.357323 -0.26246161 -514.79814 0 22000 -514.79814 -514.79814 -0.35117105 -1.7100129 -1.114154 1.7706538 -514.79814 0 22100 -514.79814 -514.79814 0.63248999 -0.87037831 1.6944723 1.073376 -514.79814 0 22200 -514.79814 -514.79814 -0.0081103257 -0.040647368 0.0015591143 0.014757277 -514.79814 0 22300 -514.79814 -514.79814 0.00065628657 0.00089940847 -0.00021662405 0.0012860753 -514.79814 0 22332 -514.79814 -514.79814 -0.00018905758 0.00036247244 -4.1458831e-05 -0.00088818635 -514.79814 0 Loop time of 0.693132 on 1 procs for 511 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 = -514.797943414 -514.798141723 -514.798141723 Force two-norm initial, final = 0.212513 7.79588e-07 Force max component initial, final = 0.207637 7.06836e-07 Final line search alpha, max atom move = 1 7.06836e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59023 | 0.59023 | 0.59023 | 0.0 | 85.15 Neigh | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.05 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 4.71 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.08 Other | | 0.04852 | | | 7.00 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 = 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 : 22332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22332 -514.8138 -514.8138 -176.6324 17.466557 -30.150508 -517.21325 -514.8138 0 22400 -514.81467 -514.81467 -125.77191 -214.84568 -6.6543472 -155.81571 -514.81467 0 22500 -514.8147 -514.8147 0.35834257 1.1359868 -2.2300666 2.1691075 -514.8147 0 22600 -514.8147 -514.8147 -0.098207882 -0.12158958 0.075650337 -0.2486844 -514.8147 0 22634 -514.8147 -514.8147 0.0014569307 0.0057344175 0.0019499653 -0.0033135907 -514.8147 0 Loop time of 0.387677 on 1 procs for 302 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 = -514.813800911 -514.814702562 -514.814702562 Force two-norm initial, final = 0.421658 1.56142e-05 Force max component initial, final = 0.411558 4.56177e-06 Final line search alpha, max atom move = 1 4.56177e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30917 | 0.30917 | 0.30917 | 0.0 | 79.75 Neigh | 0.040948 | 0.040948 | 0.040948 | 0.0 | 10.56 Comm | 0.010332 | 0.010332 | 0.010332 | 0.0 | 2.67 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.08 Other | | 0.02686 | | | 6.93 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 = 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 : 22634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22634 -514.84033 -514.84033 -312.59582 -114.28925 -38.596442 -784.90177 -514.84033 0 22700 -514.84269 -514.84269 -5.689105 31.951182 -0.29393857 -48.724558 -514.84269 0 22800 -514.84283 -514.84283 6.6212292 18.404953 1.0879841 0.37075001 -514.84283 0 22900 -514.84284 -514.84284 -3.8533581 -6.1141851 -7.4470415 2.0011522 -514.84284 0 23000 -514.84284 -514.84284 0.65419165 -0.37824456 0.21549591 2.1253236 -514.84284 0 23100 -514.84284 -514.84284 0.032428557 0.012574577 0.043515355 0.041195739 -514.84284 0 23200 -514.84284 -514.84284 0.0021192243 -0.0008597772 0.0017577694 0.0054596807 -514.84284 0 23300 -514.84284 -514.84284 7.0247016e-05 0.00012276932 -0.00048532075 0.00057329248 -514.84284 0 23355 -514.84284 -514.84284 -1.2637987e-05 -1.2297417e-05 -1.2353307e-05 -1.3263238e-05 -514.84284 0 Loop time of 0.965473 on 1 procs for 721 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 = -514.840329484 -514.84283698 -514.84283698 Force two-norm initial, final = 0.647739 2.16426e-08 Force max component initial, final = 0.62442 1.05518e-08 Final line search alpha, max atom move = 1 1.05518e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78111 | 0.78111 | 0.78111 | 0.0 | 80.90 Neigh | 0.066584 | 0.066584 | 0.066584 | 0.0 | 6.90 Comm | 0.027574 | 0.027574 | 0.027574 | 0.0 | 2.86 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.08921 | | | 9.24 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 = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23355 -514.88564 -514.88564 -491.47036 -361.77166 -39.43263 -1073.2068 -514.88564 0 23400 -514.88986 -514.88986 44.664888 33.840017 25.754048 74.400597 -514.88986 0 23500 -514.89082 -514.89082 -1.9694097 -1.609575 -9.2648386 4.9661843 -514.89082 0 23600 -514.89083 -514.89083 3.7919122 6.6761711 9.7250768 -5.0255114 -514.89083 0 23700 -514.89083 -514.89083 -0.90928439 -0.54328091 -1.0799952 -1.1045771 -514.89083 0 23800 -514.89083 -514.89083 -0.018025894 -0.049485607 -0.069205846 0.064613771 -514.89083 0 23828 -514.89083 -514.89083 -0.0015019609 -0.00040736438 0.0012576841 -0.0053562023 -514.89083 0 Loop time of 0.613572 on 1 procs for 473 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 = -514.885642408 -514.890833475 -514.890833475 Force two-norm initial, final = 0.925607 7.49696e-06 Force max component initial, final = 0.853401 4.25916e-06 Final line search alpha, max atom move = 1 4.25916e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43627 | 0.43627 | 0.43627 | 0.0 | 71.10 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 18.70 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 3.00 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.04353 | | | 7.09 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23828 -514.95586 -514.95586 -517.73719 -259.13705 -71.093307 -1222.9812 -514.95586 0 23900 -514.96218 -514.96218 -45.696256 -17.916029 -86.916238 -32.256502 -514.96218 0 24000 -514.96246 -514.96246 -1.9202309 -2.2765285 -0.29403401 -3.1901302 -514.96246 0 24100 -514.96247 -514.96247 0.73895757 1.2543884 0.92008385 0.042400517 -514.96247 0 24200 -514.96247 -514.96247 -0.53648646 0.83152574 0.10994635 -2.5509315 -514.96247 0 24300 -514.96247 -514.96247 -0.0012244465 0.0058151621 -0.0058727047 -0.0036157968 -514.96247 0 24357 -514.96247 -514.96247 0.00059768695 0.00086484258 0.0011673301 -0.0002391118 -514.96247 0 Loop time of 0.56074 on 1 procs for 529 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.955859345 -514.962465187 -514.962465187 Force two-norm initial, final = 1.02763 1.20857e-06 Force max component initial, final = 0.971856 9.2699e-07 Final line search alpha, max atom move = 1 9.2699e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44708 | 0.44708 | 0.44708 | 0.0 | 79.73 Neigh | 0.047597 | 0.047597 | 0.047597 | 0.0 | 8.49 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.27 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04707 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24357 -515.04815 -515.04815 -550.45688 -94.783165 -202.8497 -1353.7378 -515.04815 0 24400 -515.05524 -515.05524 9.9529992 -122.99015 180.20179 -27.352645 -515.05524 0 24500 -515.05594 -515.05594 2.4262718 2.3209504 2.6165339 2.3413311 -515.05594 0 24600 -515.05595 -515.05595 0.68268512 0.55096947 0.25740249 1.2396834 -515.05595 0 24700 -515.05595 -515.05595 0.097772021 -0.05564825 0.33769555 0.011268768 -515.05595 0 24800 -515.05595 -515.05595 -0.0041823979 0.019512493 0.00023928523 -0.032298972 -515.05595 0 24900 -515.05595 -515.05595 -0.0007305583 0.0006551573 -0.00070433641 -0.0021424958 -515.05595 0 25000 -515.05595 -515.05595 -0.00013876593 -4.4572024e-05 -0.00017066309 -0.00020106269 -515.05595 0 Loop time of 0.749615 on 1 procs for 643 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 = -515.04814641 -515.055946931 -515.055946931 Force two-norm initial, final = 1.13074 2.23826e-07 Force max component initial, final = 1.07503 1.59668e-07 Final line search alpha, max atom move = 1 1.59668e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59632 | 0.59632 | 0.59632 | 0.0 | 79.55 Neigh | 0.057936 | 0.057936 | 0.057936 | 0.0 | 7.73 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 4.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.06323 | | | 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: 19510 ave 19510 max 19510 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 : 25000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25000 -515.15939 -515.15939 -570.57483 27.476961 -279.56727 -1459.6342 -515.15939 0 25100 -515.16796 -515.16796 -9.3236495 12.81448 -23.039344 -17.746085 -515.16796 0 25200 -515.16806 -515.16806 7.7323966 -3.8381532 16.124945 10.910397 -515.16806 0 25300 -515.16807 -515.16807 0.0093942594 -1.1089446 -1.2116806 2.348808 -515.16807 0 25400 -515.16807 -515.16807 -0.01467252 0.95587085 -0.87506993 -0.12481848 -515.16807 0 25500 -515.16807 -515.16807 0.046183424 -0.01739321 0.22900797 -0.073064491 -515.16807 0 25600 -515.16807 -515.16807 0.051049075 -0.11593159 0.00042121727 0.2686576 -515.16807 0 25700 -515.16807 -515.16807 0.092958769 0.18376895 0.029815773 0.065291585 -515.16807 0 25790 -515.16807 -515.16807 5.1891368e-05 8.0616446e-06 4.8298817e-05 9.9313642e-05 -515.16807 0 Loop time of 0.91288 on 1 procs for 790 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 = -515.15939277 -515.16806684 -515.16806684 Force two-norm initial, final = 1.2281 5.81646e-07 Force max component initial, final = 1.15834 1.13769e-07 Final line search alpha, max atom move = 1 1.13769e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73522 | 0.73522 | 0.73522 | 0.0 | 80.54 Neigh | 0.068055 | 0.068055 | 0.068055 | 0.0 | 7.45 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.14 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07986 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25790 -515.28456 -515.28456 -554.40184 103.78399 -251.42699 -1515.5625 -515.28456 0 25800 -515.29101 -515.29101 -184.49159 -656.37087 119.72649 -16.830405 -515.29101 0 25900 -515.29351 -515.29351 2.9206383 -24.706959 33.224217 0.24465689 -515.29351 0 26000 -515.29353 -515.29353 -1.126685 4.9831039 -4.4263331 -3.9368259 -515.29353 0 26100 -515.29353 -515.29353 0.43585048 -0.63841386 -0.28571408 2.2316794 -515.29353 0 26200 -515.29353 -515.29353 -0.0039414992 -0.0075719003 0.02212315 -0.026375747 -515.29353 0 26231 -515.29353 -515.29353 0.031802188 0.01996742 0.090400883 -0.014961739 -515.29353 0 Loop time of 0.659091 on 1 procs for 441 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 = -515.284555129 -515.293532234 -515.293532234 Force two-norm initial, final = 1.27534 7.47713e-05 Force max component initial, final = 1.20196 7.16661e-05 Final line search alpha, max atom move = 1 7.16661e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48807 | 0.48807 | 0.48807 | 0.0 | 74.05 Neigh | 0.092527 | 0.092527 | 0.092527 | 0.0 | 14.04 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 2.79 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.08 Other | | 0.05947 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26231 -515.41644 -515.41644 -526.2884 126.65317 -165.52378 -1539.9946 -515.41644 0 26300 -515.4253 -515.4253 -12.116056 -31.184305 6.0344052 -11.198269 -515.4253 0 26400 -515.4256 -515.4256 2.1759642 0.81755508 3.0484129 2.6619247 -515.4256 0 26500 -515.4256 -515.4256 2.7925883 1.5337176 4.5292511 2.3147964 -515.4256 0 26600 -515.4256 -515.4256 -2.0349165 0.55275855 -0.93922576 -5.7182823 -515.4256 0 26700 -515.4256 -515.4256 -0.013194983 -0.064032479 0.030809426 -0.0063618952 -515.4256 0 26728 -515.4256 -515.4256 -0.023159035 -0.020728175 -0.019246054 -0.029502875 -515.4256 0 Loop time of 0.636751 on 1 procs for 497 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 = -515.416443092 -515.425599781 -515.425599781 Force two-norm initial, final = 1.28917 3.50903e-05 Force max component initial, final = 1.22064 2.33871e-05 Final line search alpha, max atom move = 1 2.33871e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52897 | 0.52897 | 0.52897 | 0.0 | 83.07 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 4.28 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.06348 | | | 9.97 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: 19510 ave 19510 max 19510 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 = 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 : 26728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26728 -515.54969 -515.54969 -602.19668 42.004226 -60.142884 -1788.4514 -515.54969 0 26800 -515.56073 -515.56073 102.76321 309.27218 85.057483 -86.040038 -515.56073 0 26900 -515.56104 -515.56104 1.0403303 -1.0519927 2.1789787 1.994005 -515.56104 0 27000 -515.56104 -515.56104 -0.87140767 -0.65698074 0.7910038 -2.7482461 -515.56104 0 27100 -515.56104 -515.56104 0.37419635 0.32583131 1.9677758 -1.171018 -515.56104 0 27173 -515.56104 -515.56104 -0.1510351 -0.15659607 -0.19328311 -0.10322612 -515.56104 0 Loop time of 0.49298 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 = -515.549690553 -515.561044602 -515.561044602 Force two-norm initial, final = 1.47268 0.000222111 Force max component initial, final = 1.41681 0.00015303 Final line search alpha, max atom move = 1 0.00015303 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38306 | 0.38306 | 0.38306 | 0.0 | 77.70 Neigh | 0.050487 | 0.050487 | 0.050487 | 0.0 | 10.24 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.39 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.04219 | | | 8.56 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 = 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 : 27173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27173 -515.6873 -515.6873 -783.46351 -288.76193 -84.165957 -1977.4626 -515.6873 0 27200 -515.69855 -515.69855 104.09622 6.1369369 197.49992 108.65181 -515.69855 0 27300 -515.70006 -515.70006 2.3738121 -0.85851377 4.6645096 3.3154404 -515.70006 0 27400 -515.7001 -515.7001 -1.9296036 -1.9461838 -2.0663309 -1.7762962 -515.7001 0 27500 -515.7001 -515.7001 0.50941321 0.35852938 -1.0095694 2.1792796 -515.7001 0 27574 -515.7001 -515.7001 -0.021912525 -0.045186044 0.011566552 -0.032118083 -515.7001 0 Loop time of 0.691233 on 1 procs for 401 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 = -515.687304321 -515.700104818 -515.700104818 Force two-norm initial, final = 1.63896 7.21973e-05 Force max component initial, final = 1.56557 3.57455e-05 Final line search alpha, max atom move = 1 3.57455e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55943 | 0.55943 | 0.55943 | 0.0 | 80.93 Neigh | 0.059594 | 0.059594 | 0.059594 | 0.0 | 8.62 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.50 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.07 Other | | 0.05432 | | | 7.86 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 = 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 : 27574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27574 -515.82859 -515.82859 -825.52507 -552.36742 -95.339286 -1828.8685 -515.82859 0 27600 -515.83755 -515.83755 -168.09536 -353.9804 -101.1361 -49.169582 -515.83755 0 27700 -515.83885 -515.83885 4.06146 3.4074102 7.510251 1.2667188 -515.83885 0 27800 -515.83886 -515.83886 -7.0634926 -3.0975653 -15.943176 -2.1497361 -515.83886 0 27900 -515.83886 -515.83886 0.016071039 0.010898043 0.035563505 0.0017515685 -515.83886 0 28000 -515.83886 -515.83886 -0.00082616474 -0.002981538 0.00095550317 -0.00045245939 -515.83886 0 28100 -515.83886 -515.83886 -2.0098981e-06 -7.9378178e-08 -4.04319e-06 -1.907126e-06 -515.83886 0 28102 -515.83886 -515.83886 -5.5781034e-07 -2.773482e-06 1.7813294e-06 -6.8127844e-07 -515.83886 0 Loop time of 0.724854 on 1 procs for 528 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 = -515.828586802 -515.838862172 -515.838862172 Force two-norm initial, final = 1.5678 3.25839e-09 Force max component initial, final = 1.44691 2.19291e-09 Final line search alpha, max atom move = 1 2.19291e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57992 | 0.57992 | 0.57992 | 0.0 | 80.01 Neigh | 0.080283 | 0.080283 | 0.080283 | 0.0 | 11.08 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 2.40 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.04664 | | | 6.43 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 28102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28102 -515.95685 -515.95685 -626.25109 -526.26609 76.881366 -1429.3685 -515.95685 0 28200 -515.96296 -515.96296 5.9241729 7.5073813 27.979098 -17.713961 -515.96296 0 28300 -515.96299 -515.96299 -1.6908793 -1.8813154 -1.6268221 -1.5645005 -515.96299 0 28400 -515.96299 -515.96299 0.072382923 -0.10393263 -0.29773509 0.61881649 -515.96299 0 28500 -515.96299 -515.96299 -0.012561858 0.0741261 -0.08088992 -0.030921754 -515.96299 0 28521 -515.96299 -515.96299 0.0077033333 -0.030395091 0.040165256 0.013339835 -515.96299 0 Loop time of 0.418463 on 1 procs for 419 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 = -515.956852561 -515.962992676 -515.962992676 Force two-norm initial, final = 1.25194 4.21138e-05 Force max component initial, final = 1.13014 3.17398e-05 Final line search alpha, max atom move = 1 3.17398e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3323 | 0.3323 | 0.3323 | 0.0 | 79.41 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 8.85 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 3.30 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.09 Other | | 0.03485 | | | 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: 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 = 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 : 28521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28521 -516.05482 -516.05482 -409.90007 -501.12349 260.13967 -988.71639 -516.05482 0 28600 -516.05771 -516.05771 -6.3996645 -8.5379978 -5.3036013 -5.3573944 -516.05771 0 28700 -516.05775 -516.05775 0.4291038 0.3756286 0.30018746 0.61149533 -516.05775 0 28800 -516.05775 -516.05775 -0.0519106 -0.48728748 0.05941108 0.2721446 -516.05775 0 28900 -516.05775 -516.05775 0.00035518317 0.0040327168 -0.0031539058 0.00018673857 -516.05775 0 29000 -516.05775 -516.05775 3.408772e-06 3.8520159e-06 3.2203898e-06 3.1539101e-06 -516.05775 0 29046 -516.05775 -516.05775 -2.1638858e-07 -3.0242945e-07 -1.3467003e-07 -2.1206627e-07 -516.05775 0 Loop time of 0.535097 on 1 procs for 525 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 = -516.054823306 -516.057749149 -516.057749149 Force two-norm initial, final = 0.931416 3.11889e-10 Force max component initial, final = 0.781408 2.38988e-10 Final line search alpha, max atom move = 1 2.38988e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43775 | 0.43775 | 0.43775 | 0.0 | 81.81 Neigh | 0.035123 | 0.035123 | 0.035123 | 0.0 | 6.56 Comm | 0.016717 | 0.016717 | 0.016717 | 0.0 | 3.12 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04487 | | | 8.39 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: 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 = 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 : 29046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29046 -516.11372 -516.11372 -225.77516 -517.61282 402.64974 -562.3624 -516.11372 0 29100 -516.11469 -516.11469 -3.9815851 -4.4897698 -12.342293 4.8873076 -516.11469 0 29200 -516.11472 -516.11472 1.2294555 1.6751622 2.0709326 -0.057728317 -516.11472 0 29300 -516.11472 -516.11472 -0.59679243 -0.023774692 -1.7588818 -0.0077208133 -516.11472 0 29400 -516.11472 -516.11472 -0.013138063 -0.010463661 -0.016911081 -0.012039446 -516.11472 0 29500 -516.11472 -516.11472 -3.3914978e-05 -0.00095163776 0.00072679175 0.00012310108 -516.11472 0 29549 -516.11472 -516.11472 2.7773284e-07 3.473971e-06 3.0412581e-06 -5.6820306e-06 -516.11472 0 Loop time of 0.51077 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.113717408 -516.114718992 -516.114718992 Force two-norm initial, final = 0.696655 1.55203e-08 Force max component initial, final = 0.444339 4.48976e-09 Final line search alpha, max atom move = 1 4.48976e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41615 | 0.41615 | 0.41615 | 0.0 | 81.48 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 6.55 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 3.19 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.0442 | | | 8.65 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 = 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 : 29549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29549 -516.13237 -516.13237 -69.223647 -533.17156 497.60972 -172.1091 -516.13237 0 29600 -516.13256 -516.13256 -7.0509781 8.429409 -9.6383668 -19.943976 -516.13256 0 29700 -516.13256 -516.13256 0.35602837 0.47365256 0.12738729 0.46704526 -516.13256 0 29800 -516.13256 -516.13256 -0.060855363 -0.046631766 -0.011064403 -0.12486992 -516.13256 0 29900 -516.13256 -516.13256 0.043114144 0.069616978 0.011571131 0.048154323 -516.13256 0 30000 -516.13256 -516.13256 6.4814087e-05 -0.00017601507 0.00018067694 0.00018978039 -516.13256 0 30100 -516.13256 -516.13256 2.0088231e-05 4.0346148e-05 1.7158296e-05 2.7602471e-06 -516.13256 0 30129 -516.13256 -516.13256 -7.657528e-08 -8.5664371e-07 3.025584e-07 3.2435947e-07 -516.13256 0 Loop time of 0.542604 on 1 procs for 580 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 = -516.132371478 -516.132562568 -516.132562568 Force two-norm initial, final = 0.593556 1.03669e-09 Force max component initial, final = 0.42122 6.76915e-10 Final line search alpha, max atom move = 1 6.76915e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4696 | 0.4696 | 0.4696 | 0.0 | 86.55 Neigh | 0.0096686 | 0.0096686 | 0.0096686 | 0.0 | 1.78 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 2.90 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.11 Other | | 0.04691 | | | 8.65 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 = 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 : 30129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30129 -516.1267 -516.1267 23.797748 7.4683966 6.5272161 57.39763 -516.1267 0 30200 -516.12671 -516.12671 -0.12247702 0.12085884 0.38692794 -0.87521783 -516.12671 0 30300 -516.12671 -516.12671 -0.29646287 -0.74089057 -0.16730498 0.018806935 -516.12671 0 30400 -516.12671 -516.12671 0.038177432 0.058435646 0.057026003 -0.00092935218 -516.12671 0 30443 -516.12671 -516.12671 0.0052049536 -0.0034452913 -0.0085701422 0.027630294 -516.12671 0 Loop time of 0.596431 on 1 procs for 314 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 = -516.126697647 -516.126707187 -516.126707187 Force two-norm initial, final = 0.0482067 2.71451e-05 Force max component initial, final = 0.0453439 2.18277e-05 Final line search alpha, max atom move = 1 2.18277e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49025 | 0.49025 | 0.49025 | 0.0 | 82.20 Neigh | 0.0038903 | 0.0038903 | 0.0038903 | 0.0 | 0.65 Comm | 0.024506 | 0.024506 | 0.024506 | 0.0 | 4.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.05 Other | | 0.0774 | | | 12.98 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: 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 = 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 : 30443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30443 -516.10887 -516.10887 74.491865 -494.20678 540.99712 176.68525 -516.10887 0 30500 -516.10906 -516.10906 1.8515361 1.6232675 1.7006777 2.230663 -516.10906 0 30600 -516.10907 -516.10907 0.076760704 -0.074140248 0.45581832 -0.15139596 -516.10907 0 30700 -516.10907 -516.10907 -0.01111893 0.020748677 0.025471366 -0.079576834 -516.10907 0 30744 -516.10907 -516.10907 0.0043493257 -0.0043716642 -0.024253019 0.041672661 -516.10907 0 Loop time of 0.661327 on 1 procs for 301 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 = -516.10887295 -516.109066391 -516.109066391 Force two-norm initial, final = 0.597099 3.88323e-05 Force max component initial, final = 0.427391 3.29213e-05 Final line search alpha, max atom move = 1 3.29213e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58044 | 0.58044 | 0.58044 | 0.0 | 87.77 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 0.72 Comm | 0.0097549 | 0.0097549 | 0.0097549 | 0.0 | 1.48 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.05 Other | | 0.06593 | | | 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: 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 = 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 : 30744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30744 -516.06598 -516.06598 219.91206 -356.50338 557.08329 459.15627 -516.06598 0 30800 -516.06663 -516.06663 12.922031 9.2327332 -5.8191276 35.352487 -516.06663 0 30900 -516.06665 -516.06665 0.37118644 -6.6419998 5.8561481 1.899411 -516.06665 0 31000 -516.06665 -516.06665 0.77748883 0.47159321 0.99131237 0.86956092 -516.06665 0 31100 -516.06665 -516.06665 0.00097674744 0.00088950488 -0.0037809196 0.005821657 -516.06665 0 31200 -516.06665 -516.06665 -1.0549068e-07 3.0163863e-08 4.7614296e-08 -3.942502e-07 -516.06665 0 31300 -516.06665 -516.06665 -8.4079304e-08 -9.9506104e-08 -6.2660549e-08 -9.0071257e-08 -516.06665 0 31309 -516.06665 -516.06665 4.9975099e-09 9.8867614e-09 6.3687325e-09 -1.2629641e-09 -516.06665 0 Loop time of 0.835396 on 1 procs for 565 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 = -516.065976139 -516.066648297 -516.066648297 Force two-norm initial, final = 0.646084 1.25132e-11 Force max component initial, final = 0.440118 7.8136e-12 Final line search alpha, max atom move = 1 7.8136e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67618 | 0.67618 | 0.67618 | 0.0 | 80.94 Neigh | 0.067183 | 0.067183 | 0.067183 | 0.0 | 8.04 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 2.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.07187 | | | 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: 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 = 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 : 31309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31309 -516.01063 -516.01063 380.14959 -91.034034 546.06307 685.41972 -516.01063 0 31400 -516.01198 -516.01198 -35.74469 -12.100361 -48.59724 -46.536468 -516.01198 0 31500 -516.01198 -516.01198 1.5138639 1.8936786 0.8041486 1.8437645 -516.01198 0 31600 -516.01198 -516.01198 -0.47219571 0.2797157 -0.86751636 -0.82878645 -516.01198 0 31700 -516.01198 -516.01198 -0.0005364157 0.26874188 -0.13983136 -0.13051977 -516.01198 0 31800 -516.01198 -516.01198 -0.035894826 0.073085872 -0.048656705 -0.13211364 -516.01198 0 31883 -516.01198 -516.01198 -0.010910951 -0.00079966225 0.015505881 -0.047439071 -516.01198 0 Loop time of 0.586587 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.010627354 -516.011982637 -516.011982637 Force two-norm initial, final = 0.715501 5.52515e-05 Force max component initial, final = 0.541577 3.74846e-05 Final line search alpha, max atom move = 1 3.74846e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49478 | 0.49478 | 0.49478 | 0.0 | 84.35 Neigh | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.36 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.05 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.0535 | | | 9.12 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: 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 = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31883 -515.95693 -515.95693 533.20408 245.38508 509.30778 844.91939 -515.95693 0 31900 -515.95857 -515.95857 237.05255 332.88493 196.43329 181.83942 -515.95857 0 32000 -515.95894 -515.95894 -1.0859322 -2.6060844 -1.5702947 0.91858262 -515.95894 0 32100 -515.95894 -515.95894 3.314615 5.9092285 2.6088426 1.4257739 -515.95894 0 32200 -515.95894 -515.95894 -0.19365437 0.10743758 -0.93169249 0.2432918 -515.95894 0 32300 -515.95894 -515.95894 0.0051568301 0.0095476389 -0.076337369 0.082260221 -515.95894 0 32400 -515.95894 -515.95894 -0.0027383145 -0.002918948 -0.0029344108 -0.0023615847 -515.95894 0 32409 -515.95894 -515.95894 -4.9545245e-05 0.00024693629 0.00049713171 -0.00089270373 -515.95894 0 Loop time of 0.574364 on 1 procs for 526 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 = -515.956931484 -515.958941605 -515.958941605 Force two-norm initial, final = 0.82706 9.84977e-07 Force max component initial, final = 0.667756 7.05586e-07 Final line search alpha, max atom move = 1 7.05586e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47816 | 0.47816 | 0.47816 | 0.0 | 83.25 Neigh | 0.028019 | 0.028019 | 0.028019 | 0.0 | 4.88 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.01 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.11 Other | | 0.05011 | | | 8.72 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32409 -515.9156 -515.9156 528.2897 299.74482 422.46711 862.65717 -515.9156 0 32500 -515.91756 -515.91756 28.872927 31.222796 29.527681 25.868304 -515.91756 0 32600 -515.91758 -515.91758 -0.77562934 -2.1297279 0.13403329 -0.33119345 -515.91758 0 32700 -515.91758 -515.91758 -0.25609481 0.1319355 -1.2804717 0.38025172 -515.91758 0 32800 -515.91758 -515.91758 -0.001362653 -0.019549994 0.0092706847 0.0061913499 -515.91758 0 32900 -515.91758 -515.91758 -6.8416216e-05 2.0554803e-05 -0.00017061549 -5.5187965e-05 -515.91758 0 32925 -515.91758 -515.91758 -5.7292691e-06 -2.0035279e-05 -2.0984446e-05 2.3831918e-05 -515.91758 0 Loop time of 0.594131 on 1 procs for 516 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 = -515.915599198 -515.917576746 -515.917576746 Force two-norm initial, final = 0.816757 3.27758e-08 Force max component initial, final = 0.682002 1.88425e-08 Final line search alpha, max atom move = 1 1.88425e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48728 | 0.48728 | 0.48728 | 0.0 | 82.02 Neigh | 0.037404 | 0.037404 | 0.037404 | 0.0 | 6.30 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.05088 | | | 8.56 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 = 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 : 32925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32925 -515.88492 -515.88492 283.32773 -149.27784 283.29715 715.96387 -515.88492 0 33000 -515.88607 -515.88607 -5.0647904 -10.821353 -8.1391506 3.7661321 -515.88607 0 33100 -515.88609 -515.88609 0.4583152 1.2242613 -0.037683631 0.18836795 -515.88609 0 33200 -515.88609 -515.88609 -0.42029656 -0.43335717 -0.4791623 -0.34837019 -515.88609 0 33300 -515.88609 -515.88609 0.17580572 -0.05247791 -0.49366999 1.0735651 -515.88609 0 33400 -515.88609 -515.88609 -0.0011242216 -0.0068995108 -3.5877502e-05 0.0035627235 -515.88609 0 33494 -515.88609 -515.88609 -2.4112215e-05 -0.00031566166 0.00012236249 0.00012096253 -515.88609 0 Loop time of 0.716598 on 1 procs for 569 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 = -515.884922643 -515.886093687 -515.886093687 Force two-norm initial, final = 0.633158 4.10712e-07 Force max component initial, final = 0.566221 2.49713e-07 Final line search alpha, max atom move = 1 2.49713e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59369 | 0.59369 | 0.59369 | 0.0 | 82.85 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 3.37 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 2.56 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.07971 | | | 11.12 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: 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 = 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 : 33494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33494 -515.8605 -515.8605 230.05208 -169.20045 189.45285 669.90385 -515.8605 0 33500 -515.86091 -515.86091 -15.589245 -65.96824 -108.38526 127.58577 -515.86091 0 33600 -515.86139 -515.86139 -9.5440682 -16.463975 -8.0529543 -4.115275 -515.86139 0 33700 -515.86139 -515.86139 -0.36454283 0.89737468 -1.1869363 -0.80406688 -515.86139 0 33800 -515.8614 -515.8614 -0.23394347 -0.38223197 0.90283535 -1.2224338 -515.8614 0 33900 -515.8614 -515.8614 -0.13218139 -0.59613951 0.18098845 0.018606887 -515.8614 0 34000 -515.8614 -515.8614 0.012312182 0.029040289 -0.021195145 0.029091403 -515.8614 0 34084 -515.8614 -515.8614 0.0017750924 0.0029613014 0.0021659134 0.00019806233 -515.8614 0 Loop time of 0.958308 on 1 procs for 590 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 = -515.860496781 -515.86139537 -515.86139537 Force two-norm initial, final = 0.574671 2.9144e-06 Force max component initial, final = 0.529899 2.34303e-06 Final line search alpha, max atom move = 1 2.34303e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83301 | 0.83301 | 0.83301 | 0.0 | 86.92 Neigh | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.41 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 4.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.05771 | | | 6.02 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: 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 = 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 : 34084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34084 -515.84506 -515.84506 243.655 -33.969093 109.68517 655.24892 -515.84506 0 34100 -515.84558 -515.84558 -17.769205 -15.9934 -40.13302 2.8188041 -515.84558 0 34200 -515.84584 -515.84584 3.3496972 -3.3355144 3.8548543 9.5297517 -515.84584 0 34300 -515.84584 -515.84584 -0.43932879 1.6671409 -0.85306787 -2.1320594 -515.84584 0 34400 -515.84584 -515.84584 -0.050701489 0.0063692186 0.088179169 -0.24665286 -515.84584 0 34500 -515.84584 -515.84584 -0.015976288 -0.01390656 -0.019638834 -0.014383468 -515.84584 0 34600 -515.84584 -515.84584 5.4750715e-07 1.0156656e-07 3.9470771e-06 -2.4061222e-06 -515.84584 0 34605 -515.84584 -515.84584 -5.2309918e-05 -5.3799475e-05 -5.3183344e-05 -4.9946934e-05 -515.84584 0 Loop time of 1.09724 on 1 procs for 521 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 = -515.845063131 -515.845842429 -515.845842429 Force two-norm initial, final = 0.531335 7.28297e-08 Force max component initial, final = 0.518398 4.2573e-08 Final line search alpha, max atom move = 1 4.2573e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93696 | 0.93696 | 0.93696 | 0.0 | 85.39 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 4.07 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 1.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.09797 | | | 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: 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 = 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 : 34605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34605 -515.8403 -515.8403 256.60061 103.60251 33.484991 632.71434 -515.8403 0 34700 -515.84093 -515.84093 -2.1727584 -3.9793733 -5.0234834 2.4845814 -515.84093 0 34800 -515.84094 -515.84094 2.7805048 2.9272282 2.7825746 2.6317116 -515.84094 0 34900 -515.84094 -515.84094 0.29763297 0.53606364 0.34531134 0.011523918 -515.84094 0 35000 -515.84094 -515.84094 0.00086621662 0.0070139828 0.0051429641 -0.0095582971 -515.84094 0 35038 -515.84094 -515.84094 0.0011734674 0.0032822028 0.0055789406 -0.005340741 -515.84094 0 Loop time of 0.762873 on 1 procs for 433 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 = -515.84030216 -515.840937817 -515.840937817 Force two-norm initial, final = 0.511162 1.36655e-05 Force max component initial, final = 0.500669 4.41588e-06 Final line search alpha, max atom move = 1 4.41588e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62479 | 0.62479 | 0.62479 | 0.0 | 81.90 Neigh | 0.062838 | 0.062838 | 0.062838 | 0.0 | 8.24 Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 3.90 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.04498 | | | 5.90 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 = 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 : 35038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35038 -515.84603 -515.84603 250.70207 228.02422 -43.63232 567.71432 -515.84603 0 35100 -515.84647 -515.84647 10.444759 30.298449 8.2199284 -7.1840991 -515.84647 0 35200 -515.84652 -515.84652 0.082385207 2.9505056 -0.41363548 -2.2897145 -515.84652 0 35300 -515.84652 -515.84652 0.15336945 0.19827846 0.53417751 -0.27234762 -515.84652 0 35400 -515.84652 -515.84652 -0.0002348779 0.0010993834 0.00035387965 -0.0021578967 -515.84652 0 35446 -515.84652 -515.84652 2.3312826e-05 0.0002261395 -0.00026360725 0.00010740623 -515.84652 0 Loop time of 0.446001 on 1 procs for 408 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 = -515.84602848 -515.846520583 -515.846520583 Force two-norm initial, final = 0.488022 4.52855e-07 Force max component initial, final = 0.449319 2.08699e-07 Final line search alpha, max atom move = 1 2.08699e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36807 | 0.36807 | 0.36807 | 0.0 | 82.53 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 6.92 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 2.86 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.03381 | | | 7.58 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: 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 = 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 : 35446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35446 -515.86027 -515.86027 207.41259 319.11682 -109.53203 412.65297 -515.86027 0 35500 -515.86052 -515.86052 -9.052614 -7.9148614 -18.559474 -0.68350628 -515.86052 0 35600 -515.86055 -515.86055 0.95439291 0.98951834 0.098602875 1.7750575 -515.86055 0 35700 -515.86055 -515.86055 0.22693423 0.28383093 0.18103007 0.21594169 -515.86055 0 35800 -515.86055 -515.86055 -0.0065238606 -0.008907595 -0.0048370699 -0.005826917 -515.86055 0 35878 -515.86055 -515.86055 0.010497376 0.01245751 0.0098667994 0.009167818 -515.86055 0 Loop time of 0.449428 on 1 procs for 432 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 = -515.860265267 -515.860547471 -515.860547471 Force two-norm initial, final = 0.425504 1.45406e-05 Force max component initial, final = 0.32666 9.86187e-06 Final line search alpha, max atom move = 1 9.86187e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36997 | 0.36997 | 0.36997 | 0.0 | 82.32 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 4.92 Comm | 0.013188 | 0.013188 | 0.013188 | 0.0 | 2.93 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.10 Other | | 0.04365 | | | 9.71 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 = 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 : 35878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35878 -515.88119 -515.88119 -67.642378 7.3764598 -228.36266 18.05907 -515.88119 0 35900 -515.88147 -515.88147 -18.101248 -15.23145 -3.1964918 -35.875801 -515.88147 0 36000 -515.88147 -515.88147 -0.042595326 -0.05317346 -0.052406214 -0.022206303 -515.88147 0 36061 -515.88147 -515.88147 0.002334151 0.0053225747 -0.0029017392 0.0045816176 -515.88147 0 Loop time of 0.172748 on 1 procs for 183 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 = -515.88119249 -515.881471145 -515.881471145 Force two-norm initial, final = 0.204674 8.27637e-06 Force max component initial, final = 0.180803 4.21381e-06 Final line search alpha, max atom move = 1 4.21381e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1392 | 0.1392 | 0.1392 | 0.0 | 80.58 Neigh | 0.0055668 | 0.0055668 | 0.0055668 | 0.0 | 3.22 Comm | 0.0049691 | 0.0049691 | 0.0049691 | 0.0 | 2.88 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.10 Other | | 0.02281 | | | 13.20 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 = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36061 -515.91213 -515.91213 -371.1929 -371.95225 -349.70296 -391.92347 -515.91213 0 36100 -515.91311 -515.91311 33.962574 -33.492101 41.459888 93.919936 -515.91311 0 36200 -515.91314 -515.91314 -2.3263866 -3.7161926 -3.3934473 0.13047997 -515.91314 0 36300 -515.91314 -515.91314 -4.1296957 -3.2890076 -2.8906961 -6.2093835 -515.91314 0 36400 -515.91314 -515.91314 -2.7914946 -0.6239855 -4.0444018 -3.7060966 -515.91314 0 36500 -515.91314 -515.91314 0.17885171 0.23131954 -0.0098656887 0.31510129 -515.91314 0 36600 -515.91314 -515.91314 0.063341724 0.14709148 0.041240958 0.0016927284 -515.91314 0 36700 -515.91314 -515.91314 0.022361467 0.037973403 0.044676617 -0.015565619 -515.91314 0 36763 -515.91314 -515.91314 -0.01760386 -0.002121733 -0.02108593 -0.029603917 -515.91314 0 Loop time of 0.713803 on 1 procs for 702 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 = -515.912132053 -515.913144095 -515.913144095 Force two-norm initial, final = 0.530959 3.21672e-05 Force max component initial, final = 0.310282 2.34334e-05 Final line search alpha, max atom move = 1 2.34334e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61359 | 0.61359 | 0.61359 | 0.0 | 85.96 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 2.83 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.79 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.10 Other | | 0.0593 | | | 8.31 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: 19510 ave 19510 max 19510 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 : 36763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36763 -515.95128 -515.95128 -372.11623 -210.73484 -399.97358 -505.64026 -515.95128 0 36800 -515.95232 -515.95232 -7.0198495 -7.2902665 -16.804506 3.0352241 -515.95232 0 36900 -515.95238 -515.95238 3.1000817 -2.2553019 7.1975108 4.3580362 -515.95238 0 37000 -515.95238 -515.95238 -0.32905578 -0.77294064 0.53005097 -0.74427767 -515.95238 0 37076 -515.95238 -515.95238 -0.034691973 -0.097749688 -0.0065715831 0.00024535245 -515.95238 0 Loop time of 0.320453 on 1 procs for 313 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 = -515.951282699 -515.952382493 -515.952382493 Force two-norm initial, final = 0.55718 7.9803e-05 Force max component initial, final = 0.400207 7.73514e-05 Final line search alpha, max atom move = 1 7.73514e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25912 | 0.25912 | 0.25912 | 0.0 | 80.86 Neigh | 0.024038 | 0.024038 | 0.024038 | 0.0 | 7.50 Comm | 0.010327 | 0.010327 | 0.010327 | 0.0 | 3.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.11 Other | | 0.02656 | | | 8.29 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: 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 : 37076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37076 -515.98726 -515.98726 -258.38169 75.755925 -424.42275 -426.47823 -515.98726 0 37100 -515.98786 -515.98786 18.385901 10.931918 32.983893 11.241894 -515.98786 0 37200 -515.98791 -515.98791 -0.92041842 -10.017394 -2.7835941 10.039733 -515.98791 0 37300 -515.98791 -515.98791 -0.48770929 -0.4119761 -0.14389578 -0.90725598 -515.98791 0 37400 -515.98791 -515.98791 0.17106471 0.38906122 0.075869427 0.048263464 -515.98791 0 37491 -515.98791 -515.98791 0.013090813 0.011390365 0.0073881137 0.020493959 -515.98791 0 Loop time of 0.522683 on 1 procs for 415 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 = -515.987258321 -515.987911843 -515.987911843 Force two-norm initial, final = 0.493132 2.02961e-05 Force max component initial, final = 0.337469 1.62163e-05 Final line search alpha, max atom move = 1 1.62163e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40926 | 0.40926 | 0.40926 | 0.0 | 78.30 Neigh | 0.030758 | 0.030758 | 0.030758 | 0.0 | 5.88 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 5.61 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.05282 | | | 10.11 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: 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 = 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 : 37491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37491 -516.00778 -516.00778 -115.90088 288.78954 -415.16539 -221.3268 -516.00778 0 37500 -516.00795 -516.00795 16.03276 78.576048 -19.809971 -10.667796 -516.00795 0 37600 -516.00799 -516.00799 -2.091564 6.424761 -0.14035823 -12.559095 -516.00799 0 37700 -516.00799 -516.00799 0.03510099 -0.29155675 0.2827822 0.11407752 -516.00799 0 37800 -516.00799 -516.00799 -0.18466715 0.10418985 -0.13004078 -0.52815051 -516.00799 0 37862 -516.00799 -516.00799 -0.041694947 -0.041400913 -0.045707882 -0.037976045 -516.00799 0 Loop time of 0.374084 on 1 procs for 371 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 = -516.007784464 -516.00799322 -516.00799322 Force two-norm initial, final = 0.440537 5.73776e-05 Force max component initial, final = 0.32847 3.61672e-05 Final line search alpha, max atom move = 1 3.61672e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30757 | 0.30757 | 0.30757 | 0.0 | 82.22 Neigh | 0.022265 | 0.022265 | 0.022265 | 0.0 | 5.95 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 3.04 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.10 Other | | 0.03241 | | | 8.66 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 = 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 : 37862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37862 -516.00339 -516.00339 27.695167 405.15532 -373.69696 51.627141 -516.00339 0 37900 -516.00346 -516.00346 -2.2521981 -3.6963505 -0.92546363 -2.1347801 -516.00346 0 38000 -516.00346 -516.00346 -0.67220354 -0.30635159 -1.1720074 -0.53825166 -516.00346 0 38100 -516.00346 -516.00346 -0.261763 -0.12213396 -0.28561909 -0.37753596 -516.00346 0 38200 -516.00346 -516.00346 -0.45741373 -0.56203901 -0.45129587 -0.35890631 -516.00346 0 38300 -516.00346 -516.00346 0.0047051516 0.0096038101 -0.0017935376 0.0063051823 -516.00346 0 38400 -516.00346 -516.00346 0.00013907343 0.00019953166 6.7925545e-05 0.00014976307 -516.00346 0 38462 -516.00346 -516.00346 4.308367e-06 2.6856067e-06 5.695017e-06 4.5444774e-06 -516.00346 0 Loop time of 0.60076 on 1 procs for 600 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 = -516.003391728 -516.003460263 -516.003460263 Force two-norm initial, final = 0.438173 6.18124e-09 Force max component initial, final = 0.320531 4.50644e-09 Final line search alpha, max atom move = 1 4.50644e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51466 | 0.51466 | 0.51466 | 0.0 | 85.67 Neigh | 0.0048442 | 0.0048442 | 0.0048442 | 0.0 | 0.81 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.62 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.06481 | | | 10.79 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 = 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 : 38462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38462 -515.96839 -515.96839 173.36236 451.83006 -298.95401 367.21104 -515.96839 0 38500 -515.96887 -515.96887 3.3500631 3.3435861 4.9927338 1.7138693 -515.96887 0 38600 -515.96889 -515.96889 -0.065406364 -0.37275932 0.85740191 -0.68086168 -515.96889 0 38700 -515.96889 -515.96889 -0.42879849 -0.15775093 -0.3743075 -0.75433703 -515.96889 0 38800 -515.96889 -515.96889 0.01819422 0.026717258 -0.074155839 0.10202124 -515.96889 0 38900 -515.96889 -515.96889 -0.0044584466 -0.017268044 -0.0097013143 0.013594019 -515.96889 0 39000 -515.96889 -515.96889 0.00012001566 0.00011639372 0.00010214663 0.00014150662 -515.96889 0 39021 -515.96889 -515.96889 5.5864086e-05 0.00011276513 -5.1380872e-05 0.000106208 -515.96889 0 Loop time of 0.5704 on 1 procs for 559 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 = -515.96839415 -515.968889222 -515.968889222 Force two-norm initial, final = 0.526715 1.3775e-07 Force max component initial, final = 0.357462 8.92063e-08 Final line search alpha, max atom move = 1 8.92063e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47358 | 0.47358 | 0.47358 | 0.0 | 83.03 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 6.06 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 2.75 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04591 | | | 8.05 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 = 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 : 39021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39021 -515.90205 -515.90205 319.09826 466.56303 -184.86794 675.59967 -515.90205 0 39100 -515.9037 -515.9037 -23.312448 -63.994511 20.15995 -26.102781 -515.9037 0 39200 -515.90371 -515.90371 0.22947149 -0.57075931 5.8717469 -4.6125731 -515.90371 0 39300 -515.90371 -515.90371 0.24272261 0.56384641 0.20246147 -0.038140062 -515.90371 0 39400 -515.90371 -515.90371 -0.014120646 0.019270303 -0.026405573 -0.035226669 -515.90371 0 39500 -515.90371 -515.90371 0.00045447208 0.0011874761 -0.00038559362 0.00056153379 -515.90371 0 39600 -515.90371 -515.90371 -1.8011454e-07 1.7211232e-06 -1.3353633e-06 -9.2610345e-07 -515.90371 0 39700 -515.90371 -515.90371 -1.6348735e-08 -1.8032133e-08 -1.7105459e-08 -1.3908614e-08 -515.90371 0 39732 -515.90371 -515.90371 2.172323e-08 3.1929745e-08 1.5529597e-08 1.7710347e-08 -515.90371 0 Loop time of 0.741153 on 1 procs for 711 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 = -515.902050381 -515.903714862 -515.903714862 Force two-norm initial, final = 0.690976 3.18214e-11 Force max component initial, final = 0.534545 2.52651e-11 Final line search alpha, max atom move = 1 2.52651e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.629 | 0.629 | 0.629 | 0.0 | 84.87 Neigh | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.67 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.80 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06332 | | | 8.54 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 = 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 : 39732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39732 -515.80944 -515.80944 425.42414 449.98097 -65.716261 892.00771 -515.80944 0 39800 -515.8129 -515.8129 7.2735344 28.581952 15.802429 -22.563778 -515.8129 0 39900 -515.81296 -515.81296 -3.6910648 -6.8990327 3.6849057 -7.8590674 -515.81296 0 40000 -515.81296 -515.81296 -0.1433235 -0.37608269 -0.81520184 0.76131404 -515.81296 0 40100 -515.81296 -515.81296 0.58508293 0.71159752 0.8447127 0.19893856 -515.81296 0 40200 -515.81296 -515.81296 -0.001800296 -0.0021040568 -0.0015354158 -0.0017614155 -515.81296 0 40300 -515.81296 -515.81296 -4.955272e-06 -1.6665033e-05 2.7366925e-06 -9.3747519e-07 -515.81296 0 40398 -515.81296 -515.81296 -1.2624299e-05 -7.080447e-06 -1.7393552e-05 -1.3398899e-05 -515.81296 0 Loop time of 0.676984 on 1 procs for 666 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 = -515.80944021 -515.812959441 -515.812959441 Force two-norm initial, final = 0.835799 1.83299e-08 Force max component initial, final = 0.705914 1.37704e-08 Final line search alpha, max atom move = 1 1.37704e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.567 | 0.567 | 0.567 | 0.0 | 83.75 Neigh | 0.029116 | 0.029116 | 0.029116 | 0.0 | 4.30 Comm | 0.02041 | 0.02041 | 0.02041 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.05964 | | | 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: 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 : 40398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40398 -515.7001 -515.7001 519.55068 427.43712 62.620034 1068.5949 -515.7001 0 40400 -515.70036 -515.70036 33.638626 117.47296 286.59906 -303.15614 -515.70036 0 40500 -515.70548 -515.70548 5.4101497 18.958868 -2.6326422 -0.095776871 -515.70548 0 40600 -515.70554 -515.70554 1.9420313 -0.40379459 3.3128216 2.9170669 -515.70554 0 40700 -515.70554 -515.70554 -1.1531365 -1.2249053 -2.5707893 0.33628512 -515.70554 0 40800 -515.70554 -515.70554 0.13037683 0.25717119 0.002494863 0.13146444 -515.70554 0 40837 -515.70554 -515.70554 -0.0012549953 -0.00072609169 0.00011607353 -0.0031549678 -515.70554 0 Loop time of 0.449999 on 1 procs for 439 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 = -515.700098361 -515.705537654 -515.705537654 Force two-norm initial, final = 0.970996 7.17306e-06 Force max component initial, final = 0.84595 2.49774e-06 Final line search alpha, max atom move = 1 2.49774e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37628 | 0.37628 | 0.37628 | 0.0 | 83.62 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 4.27 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 3.05 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.10 Other | | 0.04023 | | | 8.94 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: 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 : 40837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40837 -515.58237 -515.58237 473.80255 212.28314 74.471954 1134.6526 -515.58237 0 40900 -515.58865 -515.58865 -62.400034 -32.152638 -70.128983 -84.918482 -515.58865 0 41000 -515.58881 -515.58881 0.87611317 8.2818924 -1.7069668 -3.9465861 -515.58881 0 41100 -515.58882 -515.58882 -1.9480123 -4.4655431 -0.79207753 -0.58641631 -515.58882 0 41200 -515.58882 -515.58882 -0.055663861 -0.65326596 0.2556221 0.23065228 -515.58882 0 41289 -515.58882 -515.58882 0.052194547 0.11447438 0.026275622 0.015833638 -515.58882 0 Loop time of 0.48458 on 1 procs for 452 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 = -515.582371054 -515.588815281 -515.588815281 Force two-norm initial, final = 0.984057 0.000110808 Force max component initial, final = 0.898628 9.07058e-05 Final line search alpha, max atom move = 1 9.07058e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39 | 0.39 | 0.39 | 0.0 | 80.48 Neigh | 0.038422 | 0.038422 | 0.038422 | 0.0 | 7.93 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.14 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04039 | | | 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: 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 = 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 : 41289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41289 -515.45793 -515.45793 339.01856 -125.32618 23.618206 1118.7637 -515.45793 0 41300 -515.46297 -515.46297 65.245101 76.641219 59.704863 59.389221 -515.46297 0 41400 -515.4644 -515.4644 12.355907 -1.7905856 40.16164 -1.3033335 -515.4644 0 41500 -515.46442 -515.46442 1.5223861 1.9930135 2.3627312 0.21141363 -515.46442 0 41600 -515.46442 -515.46442 -0.09101802 -0.33115991 0.05470059 0.0034052621 -515.46442 0 41700 -515.46442 -515.46442 -0.0014092538 0.0047544085 -0.014948423 0.0059662528 -515.46442 0 41800 -515.46442 -515.46442 -3.3261393e-06 5.8209346e-05 -6.5652507e-05 -2.5352575e-06 -515.46442 0 41900 -515.46442 -515.46442 8.5273912e-08 1.0117203e-07 8.5017814e-08 6.9631896e-08 -515.46442 0 41954 -515.46442 -515.46442 -5.0124442e-08 -8.0538175e-08 -4.4856496e-08 -2.4978656e-08 -515.46442 0 Loop time of 0.696695 on 1 procs for 665 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 = -515.457934402 -515.464416017 -515.464416017 Force two-norm initial, final = 0.960852 7.75661e-11 Force max component initial, final = 0.886429 6.38479e-11 Final line search alpha, max atom move = 1 6.38479e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 82.84 Neigh | 0.037112 | 0.037112 | 0.037112 | 0.0 | 5.33 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 3.06 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.10 Other | | 0.06034 | | | 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: 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 = 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 : 41954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41954 -515.32928 -515.32928 341.39565 -219.86439 88.870345 1155.181 -515.32928 0 42000 -515.33592 -515.33592 9.6302392 8.9864469 6.8284206 13.07585 -515.33592 0 42100 -515.33625 -515.33625 -1.0544871 1.6475561 -3.1889981 -1.6220193 -515.33625 0 42200 -515.33625 -515.33625 1.4823931 1.0097372 1.6889849 1.7484572 -515.33625 0 42300 -515.33625 -515.33625 0.013816125 0.030971115 0.18664811 -0.17617085 -515.33625 0 42400 -515.33625 -515.33625 -0.0019914842 -0.0021812733 0.0029421596 -0.006735339 -515.33625 0 42482 -515.33625 -515.33625 -0.0054884418 0.014385763 0.0056746407 -0.036525729 -515.33625 0 Loop time of 0.508476 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 = -515.329283471 -515.336252448 -515.336252448 Force two-norm initial, final = 1.0025 3.21651e-05 Force max component initial, final = 0.915634 2.8949e-05 Final line search alpha, max atom move = 1 2.8949e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42233 | 0.42233 | 0.42233 | 0.0 | 83.06 Neigh | 0.028146 | 0.028146 | 0.028146 | 0.0 | 5.54 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.03 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.04201 | | | 8.26 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 = 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 : 42482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42482 -515.20452 -515.20452 384.71921 -202.84812 172.35006 1184.6557 -515.20452 0 42500 -515.21032 -515.21032 -41.926596 -74.66106 96.353129 -147.47186 -515.21032 0 42600 -515.2117 -515.2117 31.353886 40.671575 10.677087 42.712995 -515.2117 0 42700 -515.21173 -515.21173 2.5159119 5.0560243 0.5446697 1.9470416 -515.21173 0 42800 -515.21173 -515.21173 -1.5404349 -5.1657871 -1.7115485 2.2560309 -515.21173 0 42900 -515.21174 -515.21174 -0.36084859 -2.1918779 0.56791342 0.54141874 -515.21174 0 43000 -515.21174 -515.21174 0.036515084 0.095031479 0.025468116 -0.010954344 -515.21174 0 43080 -515.21174 -515.21174 0.00020739108 5.2726225e-05 0.00030654486 0.00026290214 -515.21174 0 Loop time of 0.829746 on 1 procs for 598 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 = -515.20451814 -515.211735697 -515.211735697 Force two-norm initial, final = 1.02754 5.91998e-07 Force max component initial, final = 0.939397 2.43164e-07 Final line search alpha, max atom move = 1 2.43164e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69464 | 0.69464 | 0.69464 | 0.0 | 83.72 Neigh | 0.041499 | 0.041499 | 0.041499 | 0.0 | 5.00 Comm | 0.020107 | 0.020107 | 0.020107 | 0.0 | 2.42 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.07278 | | | 8.77 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: 19494 ave 19494 max 19494 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 = 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 : 43080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43080 -515.09046 -515.09046 419.18577 -136.94284 214.30183 1180.1983 -515.09046 0 43100 -515.09609 -515.09609 -32.21706 477.92634 -180.13125 -394.44627 -515.09609 0 43200 -515.09736 -515.09736 -39.335093 -8.2269133 -69.591019 -40.187348 -515.09736 0 43300 -515.09741 -515.09741 -0.79606333 0.13132338 -1.2892913 -1.230222 -515.09741 0 43400 -515.09741 -515.09741 -0.18378477 -0.12299675 0.26674729 -0.69510484 -515.09741 0 43500 -515.09741 -515.09741 0.4422784 0.56737302 0.40869147 0.3507707 -515.09741 0 43519 -515.09741 -515.09741 -0.00078180617 -0.065070793 -0.0064216412 0.069147016 -515.09741 0 Loop time of 0.808724 on 1 procs for 439 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090461578 -515.097407368 -515.097407368 Force two-norm initial, final = 1.01662 0.000110708 Force max component initial, final = 0.93632 5.48577e-05 Final line search alpha, max atom move = 1 5.48577e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66479 | 0.66479 | 0.66479 | 0.0 | 82.20 Neigh | 0.069287 | 0.069287 | 0.069287 | 0.0 | 8.57 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 3.28 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.06 Other | | 0.04754 | | | 5.88 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: 19494 ave 19494 max 19494 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 = 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 : 43519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43519 -514.99202 -514.99202 436.59606 -21.466795 186.73979 1144.5152 -514.99202 0 43600 -514.99817 -514.99817 -26.260103 35.149811 -96.202129 -17.727992 -514.99817 0 43700 -514.99826 -514.99826 -2.3420323 -5.820412 -0.59379003 -0.61189496 -514.99826 0 43800 -514.99826 -514.99826 0.020914119 0.069798342 0.09859426 -0.10565025 -514.99826 0 43824 -514.99826 -514.99826 0.012463563 0.052933936 0.0016784492 -0.017221697 -514.99826 0 Loop time of 0.3407 on 1 procs for 305 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 = -514.992017341 -514.998261541 -514.998261541 Force two-norm initial, final = 0.971562 6.67455e-05 Force max component initial, final = 0.908489 4.20437e-05 Final line search alpha, max atom move = 1 4.20437e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25529 | 0.25529 | 0.25529 | 0.0 | 74.93 Neigh | 0.046888 | 0.046888 | 0.046888 | 0.0 | 13.76 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 3.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.09 Other | | 0.02578 | | | 7.57 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: 19494 ave 19494 max 19494 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 : 43824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43824 -514.91281 -514.91281 454.90768 149.96756 116.36663 1098.3888 -514.91281 0 43900 -514.91815 -514.91815 -16.867185 10.064616 -68.359036 7.6928639 -514.91815 0 44000 -514.91827 -514.91827 -2.550412 -4.8576772 -5.6283858 2.834827 -514.91827 0 44100 -514.91827 -514.91827 -1.300798 3.4842899 -6.8486211 -0.53806271 -514.91827 0 44200 -514.91827 -514.91827 -0.40976792 -0.51737877 -0.26301874 -0.44890624 -514.91827 0 44300 -514.91827 -514.91827 0.14597569 0.040373177 0.13679843 0.26075546 -514.91827 0 44400 -514.91827 -514.91827 0.026999359 0.029823402 0.02301968 0.028154995 -514.91827 0 44456 -514.91827 -514.91827 0.018454718 0.022483203 0.013464676 0.019416276 -514.91827 0 Loop time of 0.828718 on 1 procs for 632 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 = -514.912807452 -514.918273147 -514.918273147 Force two-norm initial, final = 0.92686 2.70877e-05 Force max component initial, final = 0.872347 1.78659e-05 Final line search alpha, max atom move = 1 1.78659e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6893 | 0.6893 | 0.6893 | 0.0 | 83.18 Neigh | 0.048014 | 0.048014 | 0.048014 | 0.0 | 5.79 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 3.13 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06461 | | | 7.80 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 = 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 : 44456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44456 -514.85617 -514.85617 473.35176 328.44532 46.688522 1044.9214 -514.85617 0 44500 -514.86044 -514.86044 76.329431 -77.740215 144.03118 162.69733 -514.86044 0 44600 -514.8608 -514.8608 -0.7292862 -0.35513224 -1.0679861 -0.7647403 -514.8608 0 44700 -514.86081 -514.86081 -0.53018703 -0.63601958 -0.52157566 -0.43296587 -514.86081 0 44800 -514.86081 -514.86081 -0.17273468 -0.21741849 -0.2192546 -0.081530959 -514.86081 0 44900 -514.86081 -514.86081 -0.014551721 -0.017477222 -0.0081911489 -0.017986791 -514.86081 0 45000 -514.86081 -514.86081 -0.001052767 -0.028556619 -0.013763732 0.039162049 -514.86081 0 45036 -514.86081 -514.86081 -0.00014931457 0.003349554 -0.002322241 -0.0014752567 -514.86081 0 Loop time of 0.667105 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.856168719 -514.860805721 -514.860805721 Force two-norm initial, final = 0.902416 9.41387e-06 Force max component initial, final = 0.830344 2.66292e-06 Final line search alpha, max atom move = 1 2.66292e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55442 | 0.55442 | 0.55442 | 0.0 | 83.11 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 4.48 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.06158 | | | 9.23 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 = 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 : 45036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45036 -514.8221 -514.8221 383.82603 247.80679 10.39717 893.27415 -514.8221 0 45100 -514.82496 -514.82496 -4.0086061 -78.119058 84.064275 -17.971036 -514.82496 0 45200 -514.8251 -514.8251 2.4513432 4.6628571 -1.294085 3.9852576 -514.8251 0 45300 -514.82511 -514.82511 1.1767918 0.73010185 1.5721349 1.2281388 -514.82511 0 45400 -514.82511 -514.82511 -0.14793678 -0.20623677 -0.058597483 -0.17897609 -514.82511 0 45500 -514.82511 -514.82511 -0.00034363965 0.00090976675 -0.0025328334 0.00059214772 -514.82511 0 45532 -514.82511 -514.82511 -6.8487545e-05 -0.002150785 -0.0062341816 0.008179504 -514.82511 0 Loop time of 0.742479 on 1 procs for 496 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 = -514.822102053 -514.825106485 -514.825106485 Force two-norm initial, final = 0.75792 8.83782e-06 Force max component initial, final = 0.710236 6.50344e-06 Final line search alpha, max atom move = 1 6.50344e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5445 | 0.5445 | 0.5445 | 0.0 | 73.33 Neigh | 0.091737 | 0.091737 | 0.091737 | 0.0 | 12.36 Comm | 0.04917 | 0.04917 | 0.04917 | 0.0 | 6.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.08 Other | | 0.05631 | | | 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 = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45532 -514.80263 -514.80263 214.51157 -0.036919277 7.9028848 635.66873 -514.80263 0 45600 -514.80388 -514.80388 -6.9424494 -1.1987516 -8.8929132 -10.735683 -514.80388 0 45700 -514.80393 -514.80393 2.2005348 2.6608622 12.464537 -8.5237944 -514.80393 0 45800 -514.80393 -514.80393 2.5084706 0.80369573 3.2137846 3.5079316 -514.80393 0 45900 -514.80393 -514.80393 0.0015130045 -0.0098192262 0.012467108 0.0018911312 -514.80393 0 46000 -514.80393 -514.80393 -3.6294907e-05 3.8404701e-05 -0.00019895695 5.1667526e-05 -514.80393 0 46054 -514.80393 -514.80393 1.2290671e-05 1.4409876e-05 3.016689e-05 -7.7047519e-06 -514.80393 0 Loop time of 0.730771 on 1 procs for 522 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 = -514.802633934 -514.803931419 -514.803931419 Force two-norm initial, final = 0.51713 2.73602e-08 Force max component initial, final = 0.505642 2.40032e-08 Final line search alpha, max atom move = 1 2.40032e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61162 | 0.61162 | 0.61162 | 0.0 | 83.70 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 4.98 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.06217 | | | 8.51 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 = 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 : 46054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46054 -514.79304 -514.79304 124.85927 3.7433663 1.5675229 369.26691 -514.79304 0 46100 -514.7934 -514.7934 -9.3755432 -8.6780168 -7.37292 -12.075693 -514.7934 0 46200 -514.79343 -514.79343 0.082198315 0.037767113 0.20618205 0.0026457843 -514.79343 0 46300 -514.79343 -514.79343 -0.00098898141 -0.019780872 0.014566733 0.0022471941 -514.79343 0 46400 -514.79343 -514.79343 -2.4693703e-05 -8.4133502e-05 0.00016963807 -0.00015958568 -514.79343 0 46488 -514.79343 -514.79343 1.1458588e-06 2.6172591e-06 -1.3363025e-07 9.5394749e-07 -514.79343 0 Loop time of 0.890645 on 1 procs for 434 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 = -514.793037202 -514.79342771 -514.79342771 Force two-norm initial, final = 0.299578 2.2416e-09 Force max component initial, final = 0.293811 2.08277e-09 Final line search alpha, max atom move = 1 2.08277e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66237 | 0.66237 | 0.66237 | 0.0 | 74.37 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 4.52 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 4.36 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.1486 | | | 16.68 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: 19510 ave 19510 max 19510 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 : 46488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46488 -514.79228 -514.79228 14.333422 9.1844535 -7.8489688 41.664781 -514.79228 0 46500 -514.79228 -514.79228 -4.3938811 -4.7601796 0.64039683 -9.0618605 -514.79228 0 46600 -514.79228 -514.79228 0.49955219 -0.069274631 -0.72174012 2.2896713 -514.79228 0 46700 -514.79228 -514.79228 -0.15416318 0.25978786 0.28925083 -1.0115282 -514.79228 0 46800 -514.79228 -514.79228 -0.025881454 -0.18968193 -0.044699214 0.15673678 -514.79228 0 46892 -514.79228 -514.79228 -0.00070454052 -0.025251068 0.027663801 -0.004526354 -514.79228 0 Loop time of 0.429627 on 1 procs for 404 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.792275619 -514.792280559 -514.792280559 Force two-norm initial, final = 0.0351663 3.02222e-05 Force max component initial, final = 0.0331558 2.20146e-05 Final line search alpha, max atom move = 1 2.20146e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37551 | 0.37551 | 0.37551 | 0.0 | 87.40 Neigh | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 0.58 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.81 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.11 Other | | 0.03899 | | | 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: 19494 ave 19494 max 19494 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 : 46892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46892 -514.79974 -514.79974 -91.840524 11.518705 -19.039481 -268.0008 -514.79974 0 46900 -514.79985 -514.79985 1.7679882 75.199559 -41.101628 -28.793967 -514.79985 0 47000 -514.79995 -514.79995 -3.5306232 -3.2032937 -3.627133 -3.7614429 -514.79995 0 47100 -514.79995 -514.79995 1.486485 1.2865991 1.7654699 1.407386 -514.79995 0 47200 -514.79995 -514.79995 0.16220091 0.23586125 0.20618979 0.044551688 -514.79995 0 47300 -514.79995 -514.79995 0.0019754134 -0.016336332 0.026592363 -0.0043297905 -514.79995 0 47336 -514.79995 -514.79995 -0.039954259 -0.045043594 -0.039113181 -0.035706001 -514.79995 0 Loop time of 0.469398 on 1 procs for 444 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 = -514.799739686 -514.799949105 -514.799949105 Force two-norm initial, final = 0.218249 5.55921e-05 Force max component initial, final = 0.213272 3.58406e-05 Final line search alpha, max atom move = 1 3.58406e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39237 | 0.39237 | 0.39237 | 0.0 | 83.59 Neigh | 0.015914 | 0.015914 | 0.015914 | 0.0 | 3.39 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.0465 | | | 9.91 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: 19510 ave 19510 max 19510 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 = 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 : 47336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47336 -514.8159 -514.8159 -177.995 18.154161 -30.284578 -521.8546 -514.8159 0 47400 -514.81677 -514.81677 15.261963 -21.905654 -1.3764232 69.067966 -514.81677 0 47500 -514.81682 -514.81682 0.98708338 1.6497227 -2.0809646 3.3924921 -514.81682 0 47600 -514.81682 -514.81682 1.6952495 -0.098918728 2.8263507 2.3583164 -514.81682 0 47700 -514.81682 -514.81682 0.03120442 -0.054114482 -0.059137254 0.206865 -514.81682 0 47800 -514.81682 -514.81682 -0.24796613 -0.29781969 -0.25288451 -0.19319417 -514.81682 0 47900 -514.81682 -514.81682 -0.010933171 -0.0087055534 -0.012355119 -0.011738839 -514.81682 0 47913 -514.81682 -514.81682 0.013872078 0.050228933 0.038066947 -0.046679646 -514.81682 0 Loop time of 0.665227 on 1 procs for 577 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 = -514.815902225 -514.816820261 -514.816820261 Force two-norm initial, final = 0.425462 6.35163e-05 Force max component initial, final = 0.415241 3.99564e-05 Final line search alpha, max atom move = 1 3.99564e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53048 | 0.53048 | 0.53048 | 0.0 | 79.74 Neigh | 0.039774 | 0.039774 | 0.039774 | 0.0 | 5.98 Comm | 0.035437 | 0.035437 | 0.035437 | 0.0 | 5.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05875 | | | 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: 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 = 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 : 47913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47913 -514.84283 -514.84283 -316.05269 -120.00828 -38.623729 -789.52607 -514.84283 0 48000 -514.84526 -514.84526 0.75866343 13.080377 -12.884285 2.079898 -514.84526 0 48100 -514.84536 -514.84536 0.98226449 1.760471 -1.7294394 2.9157618 -514.84536 0 48200 -514.84536 -514.84536 -0.14499788 -0.1763895 -0.1050138 -0.15359035 -514.84536 0 48300 -514.84536 -514.84536 -3.0536128e-05 3.4167007e-05 -1.2044356e-05 -0.00011373104 -514.84536 0 48400 -514.84536 -514.84536 2.1047391e-06 2.0140117e-06 2.2510284e-06 2.0491772e-06 -514.84536 0 48412 -514.84536 -514.84536 4.9014449e-08 -5.7563103e-07 5.9642525e-07 1.2624913e-07 -514.84536 0 Loop time of 0.564506 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842826891 -514.845357759 -514.845357759 Force two-norm initial, final = 0.65222 7.0808e-10 Force max component initial, final = 0.628082 4.74242e-10 Final line search alpha, max atom move = 1 4.74242e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45687 | 0.45687 | 0.45687 | 0.0 | 80.93 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 6.61 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 3.21 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.10 Other | | 0.05154 | | | 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: 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 = 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 : 48412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48412 -514.8887 -514.8887 -499.3867 -365.00584 -52.993886 -1080.1604 -514.8887 0 48500 -514.89385 -514.89385 -4.4479408 -11.344293 -10.198587 8.199058 -514.89385 0 48600 -514.89396 -514.89396 4.0730981 1.2706482 1.3254626 9.6231835 -514.89396 0 48700 -514.89397 -514.89397 -0.10503784 -0.26939737 -0.082489683 0.036773537 -514.89397 0 48800 -514.89397 -514.89397 0.00063231558 0.014894423 -0.0038235381 -0.0091739381 -514.89397 0 48820 -514.89397 -514.89397 0.00055936711 -0.0046484666 -0.0027212535 0.0090478214 -514.89397 0 Loop time of 0.469575 on 1 procs for 408 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 = -514.888699516 -514.893967176 -514.893967176 Force two-norm initial, final = 0.932407 1.3589e-05 Force max component initial, final = 0.858907 7.1944e-06 Final line search alpha, max atom move = 1 7.1944e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35648 | 0.35648 | 0.35648 | 0.0 | 75.92 Neigh | 0.057961 | 0.057961 | 0.057961 | 0.0 | 12.34 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 3.41 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.03861 | | | 8.22 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 = 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 : 48820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48820 -514.96001 -514.96001 -540.32788 -263.06046 -116.23292 -1241.6903 -514.96001 0 48900 -514.96669 -514.96669 -80.814706 -229.11986 -4.526669 -8.7975868 -514.96669 0 49000 -514.96682 -514.96682 8.9003545 8.3688517 17.729624 0.60258827 -514.96682 0 49100 -514.96682 -514.96682 0.57044323 2.568307 -0.0061542832 -0.85082306 -514.96682 0 49200 -514.96682 -514.96682 0.056377658 0.14133238 0.78483111 -0.75703052 -514.96682 0 49289 -514.96682 -514.96682 -0.0020046753 0.0002215115 -0.0030528518 -0.0031826856 -514.96682 0 Loop time of 0.569521 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 = -514.960013658 -514.966819226 -514.966819226 Force two-norm initial, final = 1.04611 4.04845e-06 Force max component initial, final = 0.986687 2.52905e-06 Final line search alpha, max atom move = 1 2.52905e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4429 | 0.4429 | 0.4429 | 0.0 | 77.77 Neigh | 0.057329 | 0.057329 | 0.057329 | 0.0 | 10.07 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 3.33 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.04968 | | | 8.72 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: 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 = 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 : 49289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49289 -515.05383 -515.05383 -541.93036 -85.641073 -189.51852 -1350.6315 -515.05383 0 49300 -515.05888 -515.05888 83.628625 114.15056 66.599171 70.136144 -515.05888 0 49400 -515.0614 -515.0614 36.586994 83.731374 41.436802 -15.407196 -515.0614 0 49500 -515.0615 -515.0615 -3.9747281 1.5320423 -5.2343541 -8.2218725 -515.0615 0 49600 -515.06151 -515.06151 0.69318667 1.9236437 0.48612101 -0.33020475 -515.06151 0 49700 -515.06151 -515.06151 0.23421993 1.3331672 -0.058745017 -0.57176239 -515.06151 0 49800 -515.06151 -515.06151 0.045432767 0.048938418 0.066223288 0.021136596 -515.06151 0 49900 -515.06151 -515.06151 -0.030739141 -0.014007298 0.026863628 -0.10507375 -515.06151 0 50000 -515.06151 -515.06151 -0.015762938 -0.015946166 -0.016456027 -0.01488662 -515.06151 0 50100 -515.06151 -515.06151 -1.8763595e-07 4.2524697e-06 -4.1627577e-06 -6.5261981e-07 -515.06151 0 50200 -515.06151 -515.06151 1.1497123e-08 9.279088e-09 1.3608164e-08 1.1604116e-08 -515.06151 0 50215 -515.06151 -515.06151 -1.7025593e-08 -1.3320056e-08 -1.2980359e-08 -2.4776363e-08 -515.06151 0 Loop time of 1.17021 on 1 procs for 926 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053829496 -515.061506596 -515.061506596 Force two-norm initial, final = 1.12638 3.16011e-11 Force max component initial, final = 1.07251 1.96746e-11 Final line search alpha, max atom move = 1 1.96746e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96467 | 0.96467 | 0.96467 | 0.0 | 82.44 Neigh | 0.080487 | 0.080487 | 0.080487 | 0.0 | 6.88 Comm | 0.028827 | 0.028827 | 0.028827 | 0.0 | 2.46 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.08 Other | | 0.09507 | | | 8.12 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: 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 = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50215 -515.16559 -515.16559 -551.837 37.266516 -245.77663 -1447.0009 -515.16559 0 50300 -515.17393 -515.17393 -24.025986 88.25624 -42.01952 -118.31468 -515.17393 0 50400 -515.17405 -515.17405 0.75831359 -0.99459699 5.9374372 -2.6678995 -515.17405 0 50500 -515.17405 -515.17405 1.6014101 -0.059535874 3.2786543 1.5851119 -515.17405 0 50600 -515.17405 -515.17405 0.0045930175 0.05608397 0.010751332 -0.05305625 -515.17405 0 50677 -515.17405 -515.17405 -0.00053851275 -0.00047619945 -0.00070503642 -0.00043430239 -515.17405 0 Loop time of 0.527613 on 1 procs for 462 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 = -515.16558777 -515.174048975 -515.174048975 Force two-norm initial, final = 1.21344 9.85278e-07 Force max component initial, final = 1.14828 5.59225e-07 Final line search alpha, max atom move = 1 5.59225e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40801 | 0.40801 | 0.40801 | 0.0 | 77.33 Neigh | 0.038336 | 0.038336 | 0.038336 | 0.0 | 7.27 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.82 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.06583 | | | 12.48 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: 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 = 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 : 50677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50677 -515.29041 -515.29041 -542.92155 108.28203 -231.87044 -1505.1762 -515.29041 0 50700 -515.29805 -515.29805 12.938844 -51.676496 93.351486 -2.858458 -515.29805 0 50800 -515.29923 -515.29923 37.920365 30.004235 64.761908 18.994954 -515.29923 0 50900 -515.29925 -515.29925 0.027034746 -0.15357071 -0.17155391 0.40622886 -515.29925 0 51000 -515.29925 -515.29925 -0.24332455 -0.013895913 -0.49442402 -0.22165372 -515.29925 0 51100 -515.29925 -515.29925 -0.0043389938 -0.0021096502 -0.0064963824 -0.0044109487 -515.29925 0 51200 -515.29925 -515.29925 3.7740783e-06 3.5431675e-06 3.5048664e-06 4.274201e-06 -515.29925 0 51237 -515.29925 -515.29925 -1.6492545e-08 -1.2429286e-07 1.2263767e-07 -4.782245e-08 -515.29925 0 Loop time of 0.643756 on 1 procs for 560 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 = -515.29041447 -515.299251294 -515.299251294 Force two-norm initial, final = 1.2648 7.06808e-10 Force max component initial, final = 1.1937 1.60755e-10 Final line search alpha, max atom move = 1 1.60755e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54076 | 0.54076 | 0.54076 | 0.0 | 84.00 Neigh | 0.038005 | 0.038005 | 0.038005 | 0.0 | 5.90 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 2.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.04678 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51237 -515.42155 -515.42155 -521.78369 127.10685 -159.19264 -1533.2653 -515.42155 0 51300 -515.43031 -515.43031 61.63812 81.959758 94.81102 8.1435834 -515.43031 0 51400 -515.43063 -515.43063 12.328988 -1.1450754 8.7689354 29.363104 -515.43063 0 51500 -515.43063 -515.43063 -1.4057924 -1.443462 -1.4118201 -1.3620951 -515.43063 0 51600 -515.43064 -515.43064 0.12954367 -0.20894208 0.47261859 0.12495451 -515.43064 0 51700 -515.43064 -515.43064 0.00078228717 0.0022250793 -0.0012871116 0.0014088938 -515.43064 0 51800 -515.43064 -515.43064 0.00014312728 -0.00033497398 0.00052429562 0.00024006019 -515.43064 0 51853 -515.43064 -515.43064 -1.8116079e-06 -1.1001578e-06 -1.7774054e-06 -2.5572604e-06 -515.43064 0 Loop time of 0.634516 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.421550389 -515.430635028 -515.430635028 Force two-norm initial, final = 1.28311 5.38039e-09 Force max component initial, final = 1.2153 2.02715e-09 Final line search alpha, max atom move = 1 2.02715e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52176 | 0.52176 | 0.52176 | 0.0 | 82.23 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 5.75 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 3.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05559 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 51853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51853 -515.55395 -515.55395 -612.3884 23.291844 -69.042967 -1791.4141 -515.55395 0 51900 -515.56468 -515.56468 29.147421 48.692257 17.005372 21.744636 -515.56468 0 52000 -515.56536 -515.56536 2.377249 3.7714744 1.3040096 2.0562631 -515.56536 0 52100 -515.56537 -515.56537 -0.3401264 -0.46105224 -0.80615729 0.24683033 -515.56537 0 52200 -515.56537 -515.56537 -0.057062696 -0.12570975 -0.056096676 0.01061834 -515.56537 0 52300 -515.56537 -515.56537 -0.00076664222 0.00030401247 -0.0036930235 0.0010890844 -515.56537 0 52400 -515.56537 -515.56537 9.7716906e-06 -0.00050904251 -4.200087e-05 0.00058035846 -515.56537 0 52403 -515.56537 -515.56537 -0.00011806553 -0.00027316326 0.00032294263 -0.00040397596 -515.56537 0 Loop time of 0.682658 on 1 procs for 550 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 = -515.55394966 -515.565368004 -515.565368004 Force two-norm initial, final = 1.47496 1.05078e-06 Force max component initial, final = 1.41916 3.20084e-07 Final line search alpha, max atom move = 1 3.20084e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56812 | 0.56812 | 0.56812 | 0.0 | 83.22 Neigh | 0.03351 | 0.03351 | 0.03351 | 0.0 | 4.91 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 4.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.04732 | | | 6.93 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 52403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52403 -515.69138 -515.69138 -780.88646 -290.30883 -84.358246 -1967.9923 -515.69138 0 52500 -515.70394 -515.70394 80.595773 138.14606 11.971296 91.669962 -515.70394 0 52600 -515.70404 -515.70404 -2.7760898 -5.9358327 -8.8072521 6.4148154 -515.70404 0 52700 -515.70404 -515.70404 1.9884293 -0.20080126 2.8146916 3.3513976 -515.70404 0 52800 -515.70404 -515.70404 -0.063331133 0.62523299 -0.1421087 -0.67311769 -515.70404 0 52900 -515.70404 -515.70404 -0.22959431 -0.23750478 -0.076117547 -0.37516061 -515.70404 0 53000 -515.70404 -515.70404 -0.02606114 0.0025193718 -0.049866291 -0.030836502 -515.70404 0 53100 -515.70404 -515.70404 -0.0073290886 0.01261882 -0.0061684344 -0.028437652 -515.70404 0 53175 -515.70404 -515.70404 -5.9487939e-05 -0.00076914623 -0.0019543913 0.0025450737 -515.70404 0 Loop time of 0.89667 on 1 procs for 772 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 = -515.691380742 -515.70404247 -515.70404247 Force two-norm initial, final = 1.63148 2.78223e-06 Force max component initial, final = 1.55806 2.01514e-06 Final line search alpha, max atom move = 1 2.01514e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74446 | 0.74446 | 0.74446 | 0.0 | 83.02 Neigh | 0.06124 | 0.06124 | 0.06124 | 0.0 | 6.83 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 2.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.06506 | | | 7.26 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53175 -515.83141 -515.83141 -808.18398 -532.40415 -86.406369 -1805.7414 -515.83141 0 53200 -515.84013 -515.84013 -44.15196 -58.670665 -79.606292 5.8210775 -515.84013 0 53300 -515.84141 -515.84141 -1.7405271 -4.0435896 -4.9157672 3.7377756 -515.84141 0 53400 -515.84142 -515.84142 0.96191337 -1.7863512 6.6305889 -1.9584977 -515.84142 0 53500 -515.84142 -515.84142 1.0513463 2.4978082 -0.30325592 0.95948659 -515.84142 0 53600 -515.84142 -515.84142 -0.40171493 -0.67599448 -0.35554757 -0.17360272 -515.84142 0 53700 -515.84142 -515.84142 -0.037876319 -0.090287996 -0.0068040135 -0.016536947 -515.84142 0 53771 -515.84142 -515.84142 0.030913934 -0.005362683 0.031391699 0.066712787 -515.84142 0 Loop time of 0.723226 on 1 procs for 596 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 = -515.831406814 -515.841418804 -515.841418804 Force two-norm initial, final = 1.54482 6.63761e-05 Force max component initial, final = 1.4286 5.27812e-05 Final line search alpha, max atom move = 1 5.27812e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56702 | 0.56702 | 0.56702 | 0.0 | 78.40 Neigh | 0.060879 | 0.060879 | 0.060879 | 0.0 | 8.42 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 4.36 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.08 Other | | 0.06308 | | | 8.72 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53771 -515.95752 -515.95752 -620.03933 -523.16566 74.394783 -1411.3471 -515.95752 0 53800 -515.96302 -515.96302 -25.428106 -28.831 -87.717559 40.264241 -515.96302 0 53900 -515.96351 -515.96351 2.4444983 3.1683278 2.0727035 2.0924636 -515.96351 0 54000 -515.96351 -515.96351 0.69772138 1.1506195 -0.041168198 0.98371279 -515.96351 0 54100 -515.96351 -515.96351 -0.31696328 0.15666487 -0.94945763 -0.15809707 -515.96351 0 54200 -515.96351 -515.96351 -0.24557393 -0.33486931 -0.24599374 -0.15585875 -515.96351 0 54300 -515.96351 -515.96351 -0.081192573 0.015796359 -0.2959334 0.036559318 -515.96351 0 54400 -515.96351 -515.96351 -0.044178606 -0.099693635 -0.082737615 0.049895432 -515.96351 0 54500 -515.96351 -515.96351 -0.13634639 -0.090762504 -0.25238675 -0.06588992 -515.96351 0 54600 -515.96351 -515.96351 -9.0509592e-05 -0.00030198264 2.1952173e-05 8.5016863e-06 -515.96351 0 54700 -515.96351 -515.96351 -1.4534971e-05 1.0031209e-05 -0.00011793402 6.4297903e-05 -515.96351 0 54800 -515.96351 -515.96351 -9.1050253e-08 -4.0442922e-07 -6.4836889e-09 1.3776215e-07 -515.96351 0 54828 -515.96351 -515.96351 1.6992138e-06 1.8260795e-06 1.6630134e-06 1.6085486e-06 -515.96351 0 Loop time of 1.06381 on 1 procs for 1057 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 = -515.957522125 -515.963507127 -515.963507127 Force two-norm initial, final = 1.23697 2.33287e-09 Force max component initial, final = 1.1159 1.4433e-09 Final line search alpha, max atom move = 1 1.4433e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91265 | 0.91265 | 0.91265 | 0.0 | 85.79 Neigh | 0.030885 | 0.030885 | 0.030885 | 0.0 | 2.90 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.87 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.10 Other | | 0.08848 | | | 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: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 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 : 54828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54828 -516.05319 -516.05319 -407.25459 -503.30156 253.73723 -972.19943 -516.05319 0 54900 -516.05596 -516.05596 9.209443 -12.026327 48.30657 -8.651914 -516.05596 0 55000 -516.05602 -516.05602 -1.7073186 -7.0050782 1.3083978 0.57472453 -516.05602 0 55100 -516.05602 -516.05602 -0.24089842 -0.59055055 -0.60248289 0.47033819 -516.05602 0 55200 -516.05602 -516.05602 1.5559398e-05 0.0023347994 0.0024575327 -0.0047456538 -516.05602 0 55242 -516.05602 -516.05602 -0.0075713787 0.013894791 -0.020523935 -0.016084992 -516.05602 0 Loop time of 0.618332 on 1 procs for 414 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 = -516.053187247 -516.056015895 -516.056015895 Force two-norm initial, final = 0.919018 2.39199e-05 Force max component initial, final = 0.768362 1.62136e-05 Final line search alpha, max atom move = 1 1.62136e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 81.88 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 4.63 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.06988 | | | 11.30 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 55242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55242 -516.10984 -516.10984 -223.5043 -519.64991 395.39073 -546.25372 -516.10984 0 55300 -516.11076 -516.11076 -2.8322885 -19.904815 9.9740908 1.4338583 -516.11076 0 55400 -516.11079 -516.11079 0.022404381 -0.35151854 -1.1757271 1.5944588 -516.11079 0 55500 -516.11079 -516.11079 0.14036088 0.24683248 0.096967638 0.077282528 -516.11079 0 55600 -516.11079 -516.11079 0.0018395597 0.051023372 -0.054226886 0.0087221937 -516.11079 0 55634 -516.11079 -516.11079 0.0026492134 0.010792084 -0.0083531637 0.0055087201 -516.11079 0 Loop time of 0.36162 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.109841612 -516.110788969 -516.110788969 Force two-norm initial, final = 0.686098 1.16713e-05 Force max component initial, final = 0.431615 8.52782e-06 Final line search alpha, max atom move = 1 8.52782e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30378 | 0.30378 | 0.30378 | 0.0 | 84.01 Neigh | 0.015293 | 0.015293 | 0.015293 | 0.0 | 4.23 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 3.05 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03108 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55634 -516.1265 -516.1265 -66.467006 -532.98499 490.26367 -156.6797 -516.1265 0 55700 -516.12667 -516.12667 4.8905191 -2.2597232 6.5987244 10.332556 -516.12667 0 55800 -516.12667 -516.12667 0.21836936 -0.16249007 0.48190881 0.33568934 -516.12667 0 55900 -516.12667 -516.12667 0.38305832 0.97348963 0.00035635565 0.17532897 -516.12667 0 56000 -516.12667 -516.12667 0.0085908501 0.007013786 0.0051525182 0.013606246 -516.12667 0 56038 -516.12667 -516.12667 0.00032268164 0.00017690883 0.00086916038 -7.8024277e-05 -516.12667 0 Loop time of 0.511075 on 1 procs for 404 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 = -516.126498042 -516.126672502 -516.126672502 Force two-norm initial, final = 0.586657 3.06546e-06 Force max component initial, final = 0.421077 8.22133e-07 Final line search alpha, max atom move = 1 8.22133e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45361 | 0.45361 | 0.45361 | 0.0 | 88.76 Neigh | 0.011061 | 0.011061 | 0.011061 | 0.0 | 2.16 Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 2.31 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.08 Other | | 0.03411 | | | 6.68 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: 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 : 56038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56038 -516.10923 -516.10923 72.206294 22.686336 21.540624 172.39192 -516.10923 0 56100 -516.10931 -516.10931 2.4073444 2.2404122 3.7729756 1.2086453 -516.10931 0 56200 -516.10931 -516.10931 -0.651101 -1.5301839 0.17111614 -0.59423527 -516.10931 0 56300 -516.10931 -516.10931 -0.18978378 0.32372327 1.2308289 -2.1239035 -516.10931 0 56400 -516.10931 -516.10931 -0.027684148 0.083711314 -0.33858421 0.17182045 -516.10931 0 56500 -516.10931 -516.10931 8.1849363e-05 0.0023276538 0.0010204863 -0.003102592 -516.10931 0 56600 -516.10931 -516.10931 3.7086548e-05 2.1898742e-05 4.5978592e-05 4.3382311e-05 -516.10931 0 56700 -516.10931 -516.10931 2.1604906e-08 -2.9684204e-07 3.3261372e-07 2.9043044e-08 -516.10931 0 56731 -516.10931 -516.10931 1.3437928e-08 -8.0557439e-08 1.1159487e-07 9.2763477e-09 -516.10931 0 Loop time of 0.613172 on 1 procs for 693 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 = -516.109225203 -516.109311183 -516.109311183 Force two-norm initial, final = 0.144965 1.19258e-10 Force max component initial, final = 0.136191 8.81648e-11 Final line search alpha, max atom move = 1 8.81648e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 86.64 Neigh | 0.0093679 | 0.0093679 | 0.0093679 | 0.0 | 1.53 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 2.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.11 Other | | 0.05382 | | | 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 = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56731 -516.08778 -516.08778 80.341182 -486.40157 518.68713 208.73799 -516.08778 0 56800 -516.088 -516.088 -2.5771055 -1.9344416 -4.1249904 -1.6718845 -516.088 0 56900 -516.088 -516.088 0.024511247 -0.019483734 -0.0469546 0.13997207 -516.088 0 57000 -516.088 -516.088 0.013016973 -0.017440256 0.021009245 0.035481929 -516.088 0 57057 -516.088 -516.088 -0.0011932173 -0.012627117 0.0026151745 0.0064322903 -516.088 0 Loop time of 0.465798 on 1 procs for 326 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 = -516.087779454 -516.088003603 -516.088003603 Force two-norm initial, final = 0.587813 1.44437e-05 Force max component initial, final = 0.409783 9.97894e-06 Final line search alpha, max atom move = 1 9.97894e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38599 | 0.38599 | 0.38599 | 0.0 | 82.87 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.71 Comm | 0.040693 | 0.040693 | 0.040693 | 0.0 | 8.74 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.07 Other | | 0.02611 | | | 5.61 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: 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 = 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 : 57057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57057 -516.04226 -516.04226 228.44905 -340.94161 537.30961 488.97914 -516.04226 0 57100 -516.04297 -516.04297 -44.024122 -11.652306 -63.951171 -56.468888 -516.04297 0 57200 -516.04301 -516.04301 -0.01195725 0.19538538 0.16950698 -0.40076411 -516.04301 0 57300 -516.04301 -516.04301 0.26148529 0.70822477 0.2227728 -0.14654169 -516.04301 0 57400 -516.04301 -516.04301 0.094309021 0.04793947 0.22991682 0.0050707753 -516.04301 0 57500 -516.04301 -516.04301 -0.19974147 -0.21917797 -0.15980536 -0.22024108 -516.04301 0 57600 -516.04301 -516.04301 -0.014498985 0.047075964 -0.068835415 -0.021737505 -516.04301 0 57700 -516.04301 -516.04301 -0.02150903 -0.018848651 -0.037689254 -0.0079891838 -516.04301 0 57707 -516.04301 -516.04301 0.0084199146 0.036353077 -0.024494503 0.01340117 -516.04301 0 Loop time of 0.761165 on 1 procs for 650 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 = -516.042262995 -516.043012118 -516.043012118 Force two-norm initial, final = 0.645371 3.73252e-05 Force max component initial, final = 0.424515 2.87314e-05 Final line search alpha, max atom move = 1 2.87314e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 87.39 Neigh | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.61 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 2.48 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.05646 | | | 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: 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 = 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 : 57707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57707 -515.98549 -515.98549 389.79776 -71.528345 528.82605 712.09558 -515.98549 0 57800 -515.98694 -515.98694 -0.67930026 -0.32592811 20.151646 -21.863618 -515.98694 0 57900 -515.98695 -515.98695 0.2258578 0.47290622 0.30709503 -0.10242785 -515.98695 0 58000 -515.98695 -515.98695 -0.19216629 -0.46558825 -0.22467069 0.11376006 -515.98695 0 58100 -515.98695 -515.98695 0.0074118598 0.0049627196 -0.0038330143 0.021105874 -515.98695 0 58169 -515.98695 -515.98695 0.019315421 0.021388113 0.015643421 0.020914729 -515.98695 0 Loop time of 0.487843 on 1 procs for 462 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 = -515.985492009 -515.986952386 -515.986952386 Force two-norm initial, final = 0.723647 2.80416e-05 Force max component initial, final = 0.562684 1.6906e-05 Final line search alpha, max atom move = 1 1.6906e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41408 | 0.41408 | 0.41408 | 0.0 | 84.88 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 4.08 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 2.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.03944 | | | 8.08 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: 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 = 45 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 : 58169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58169 -515.93139 -515.93139 534.4979 247.66355 492.30084 863.5293 -515.93139 0 58200 -515.93333 -515.93333 56.139893 68.871544 25.087231 74.460903 -515.93333 0 58300 -515.93349 -515.93349 -1.0503835 -2.5672182 -0.91780453 0.33387223 -515.93349 0 58400 -515.93349 -515.93349 -0.36040116 0.5535007 -0.20691035 -1.4277938 -515.93349 0 58500 -515.93349 -515.93349 -0.23389136 -0.067329122 -0.1579343 -0.47641066 -515.93349 0 58600 -515.93349 -515.93349 0.0001230482 -0.0020070447 0.0027372676 -0.00036107835 -515.93349 0 58700 -515.93349 -515.93349 2.7459267e-07 1.3648947e-05 7.8720079e-06 -2.0697177e-05 -515.93349 0 58793 -515.93349 -515.93349 1.1662017e-08 1.2364938e-08 6.8115487e-09 1.5809565e-08 -515.93349 0 Loop time of 0.802736 on 1 procs for 624 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 = -515.931394615 -515.93349224 -515.93349224 Force two-norm initial, final = 0.833798 4.73592e-11 Force max component initial, final = 0.682506 1.24965e-11 Final line search alpha, max atom move = 1 1.24965e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66023 | 0.66023 | 0.66023 | 0.0 | 82.25 Neigh | 0.055342 | 0.055342 | 0.055342 | 0.0 | 6.89 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 2.37 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.08 Other | | 0.06736 | | | 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: 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 : 58793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58793 -515.88983 -515.88983 509.22247 257.82223 402.23266 867.61252 -515.88983 0 58800 -515.89103 -515.89103 -29.571218 229.67769 2.5987271 -320.99007 -515.89103 0 58900 -515.89181 -515.89181 -20.9902 -7.9353772 -12.683867 -42.351357 -515.89181 0 59000 -515.89182 -515.89182 1.1416983 2.827139 2.2731038 -1.6751478 -515.89182 0 59100 -515.89182 -515.89182 0.29236849 0.36842566 0.3272255 0.18145431 -515.89182 0 59200 -515.89182 -515.89182 -0.87037462 -1.1642931 -0.45315209 -0.99367864 -515.89182 0 59300 -515.89182 -515.89182 -0.0056880117 -0.027802448 0.0068453443 0.0038930687 -515.89182 0 59400 -515.89182 -515.89182 -6.2075474e-06 0.00026414573 2.5196579e-05 -0.00030796495 -515.89182 0 59427 -515.89182 -515.89182 2.381552e-06 0.0001234312 -6.6728038e-05 -4.9558508e-05 -515.89182 0 Loop time of 0.886286 on 1 procs for 634 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 = -515.889830451 -515.891819431 -515.891819431 Force two-norm initial, final = 0.804395 1.20328e-07 Force max component initial, final = 0.685966 9.76157e-08 Final line search alpha, max atom move = 1 9.76157e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 80.19 Neigh | 0.075059 | 0.075059 | 0.075059 | 0.0 | 8.47 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 3.14 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Other | | 0.07173 | | | 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: 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 = 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 : 59427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59427 -515.85896 -515.85896 294.30213 -128.00598 274.12323 736.78913 -515.85896 0 59500 -515.86016 -515.86016 10.88348 48.624581 -10.346096 -5.6280453 -515.86016 0 59600 -515.8602 -515.8602 -1.7056247 -0.15472278 -0.71905925 -4.2430922 -515.8602 0 59700 -515.8602 -515.8602 0.57323771 1.6266468 0.51021246 -0.41714611 -515.8602 0 59800 -515.8602 -515.8602 -0.011508811 -0.13057257 -0.094313998 0.19036014 -515.8602 0 59891 -515.8602 -515.8602 0.00051418203 0.00050908347 0.0010891821 -5.5719522e-05 -515.8602 0 Loop time of 0.596029 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85896067 -515.86020149 -515.86020149 Force two-norm initial, final = 0.64316 1.90506e-06 Force max component initial, final = 0.582726 8.61599e-07 Final line search alpha, max atom move = 1 8.61599e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48263 | 0.48263 | 0.48263 | 0.0 | 80.97 Neigh | 0.038684 | 0.038684 | 0.038684 | 0.0 | 6.49 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 3.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05523 | | | 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: 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 = 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 : 59891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59891 -515.83512 -515.83512 236.63253 -160.00785 184.14961 685.75583 -515.83512 0 59900 -515.83568 -515.83568 -63.831128 -365.53869 193.70278 -19.657479 -515.83568 0 60000 -515.83607 -515.83607 23.956531 21.221194 27.827356 22.821041 -515.83607 0 60100 -515.83607 -515.83607 0.56961658 0.93377149 1.4593742 -0.68429594 -515.83607 0 60200 -515.83607 -515.83607 1.0018953 1.8653373 1.9704063 -0.83005766 -515.83607 0 60300 -515.83607 -515.83607 -0.45255086 -0.36976529 -1.357723 0.36983571 -515.83607 0 60400 -515.83607 -515.83607 -0.10987349 -0.12045583 -0.22080461 0.011639966 -515.83607 0 60500 -515.83607 -515.83607 -0.087132068 0.025585971 -0.092724739 -0.19425744 -515.83607 0 60600 -515.83607 -515.83607 -0.0069743227 -0.015566256 -0.0055705035 0.00021379154 -515.83607 0 60620 -515.83607 -515.83607 -0.012113204 -0.001900176 -0.008492183 -0.025947252 -515.83607 0 Loop time of 1.09932 on 1 procs for 729 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835122375 -515.836071849 -515.836071849 Force two-norm initial, final = 0.583828 2.18487e-05 Force max component initial, final = 0.542477 2.05241e-05 Final line search alpha, max atom move = 1 2.05241e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93465 | 0.93465 | 0.93465 | 0.0 | 85.02 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 2.36 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 3.51 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.08 Other | | 0.09903 | | | 9.01 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 = 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 : 60620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60620 -515.8207 -515.8207 248.46942 -27.386717 107.32911 665.46588 -515.8207 0 60700 -515.82147 -515.82147 -7.6553446 5.2120138 3.065517 -31.243565 -515.82147 0 60800 -515.8215 -515.8215 1.5393469 0.097686 2.996611 1.5237439 -515.8215 0 60900 -515.8215 -515.8215 -0.057069107 0.010822271 -0.71069267 0.52866307 -515.8215 0 61000 -515.8215 -515.8215 -0.047856491 -0.056331247 -0.056678159 -0.030560069 -515.8215 0 61041 -515.8215 -515.8215 0.0088229566 -0.0033157693 -0.021332221 0.05111686 -515.8215 0 Loop time of 0.58826 on 1 procs for 421 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 = -515.820696405 -515.821499963 -515.821499963 Force two-norm initial, final = 0.538823 7.66481e-05 Force max component initial, final = 0.526525 4.0441e-05 Final line search alpha, max atom move = 1 4.0441e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48994 | 0.48994 | 0.48994 | 0.0 | 83.29 Neigh | 0.031564 | 0.031564 | 0.031564 | 0.0 | 5.37 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.04956 | | | 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: 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 : 61041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61041 -515.81718 -515.81718 255.95324 106.45231 33.353572 628.05385 -515.81718 0 61100 -515.81775 -515.81775 -40.732537 -54.355955 -32.137246 -35.704412 -515.81775 0 61200 -515.81779 -515.81779 -3.4811031 -9.4721562 -1.6636431 0.69248981 -515.81779 0 61300 -515.81779 -515.81779 -0.73784687 0.20002917 -1.5573714 -0.85619841 -515.81779 0 61400 -515.81779 -515.81779 -0.14208031 -0.18829072 -0.22438289 -0.013567326 -515.81779 0 61464 -515.81779 -515.81779 0.00069649482 -0.012810337 -0.0011124062 0.016012228 -515.81779 0 Loop time of 0.587463 on 1 procs for 423 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 = -515.817180458 -515.817794278 -515.817794278 Force two-norm initial, final = 0.507882 1.97361e-05 Force max component initial, final = 0.497022 1.26707e-05 Final line search alpha, max atom move = 1 1.26707e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 82.60 Neigh | 0.037149 | 0.037149 | 0.037149 | 0.0 | 6.32 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.92 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.04728 | | | 8.05 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 = 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 : 61464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61464 -515.82416 -515.82416 242.998 228.93549 -38.534315 538.59283 -515.82416 0 61500 -515.82454 -515.82454 -8.7867714 -18.9199 -8.8158645 1.3754505 -515.82454 0 61600 -515.82461 -515.82461 3.1001032 5.7479344 7.0776815 -3.5253063 -515.82461 0 61700 -515.82461 -515.82461 2.1554989 0.63218183 3.1855916 2.6487232 -515.82461 0 61800 -515.82461 -515.82461 -1.5124768 -0.32169279 -2.3300483 -1.8856894 -515.82461 0 61900 -515.82461 -515.82461 0.0053601842 -0.017742954 0.01353567 0.020287837 -515.82461 0 62000 -515.82461 -515.82461 0.00030248322 0.00032663825 0.00055156154 2.9249879e-05 -515.82461 0 62100 -515.82461 -515.82461 1.6380874e-05 2.8806655e-05 7.5822315e-06 1.2753735e-05 -515.82461 0 62200 -515.82461 -515.82461 -1.3327414e-08 -3.2917317e-08 -1.6592363e-08 9.5274378e-09 -515.82461 0 62223 -515.82461 -515.82461 2.6802341e-07 5.7104239e-07 -1.054107e-07 3.3843854e-07 -515.82461 0 Loop time of 1.11468 on 1 procs for 759 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 = -515.824159311 -515.824614156 -515.824614156 Force two-norm initial, final = 0.466726 5.67655e-10 Force max component initial, final = 0.426306 4.52047e-10 Final line search alpha, max atom move = 1 4.52047e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91618 | 0.91618 | 0.91618 | 0.0 | 82.19 Neigh | 0.030913 | 0.030913 | 0.030913 | 0.0 | 2.77 Comm | 0.039745 | 0.039745 | 0.039745 | 0.0 | 3.57 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.1266 | | | 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 = 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 : 62223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62223 -515.83948 -515.83948 172.28065 290.14547 -112.40816 339.10463 -515.83948 0 62300 -515.83968 -515.83968 -35.089444 -46.98347 -10.126687 -48.158173 -515.83968 0 62400 -515.83968 -515.83968 -1.2329301 -1.9749747 -0.90320235 -0.82061323 -515.83968 0 62500 -515.83968 -515.83968 -0.016887136 -0.066946884 0.005021163 0.011264314 -515.83968 0 62600 -515.83968 -515.83968 0.0053234104 0.0055555629 0.0050071846 0.0054074836 -515.83968 0 62700 -515.83968 -515.83968 -3.2436998e-07 9.8980827e-07 -4.9511605e-07 -1.4678022e-06 -515.83968 0 62703 -515.83968 -515.83968 1.3010194e-07 1.1143075e-07 -3.3909099e-07 6.1796608e-07 -515.83968 0 Loop time of 0.577181 on 1 procs for 480 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 = -515.839477475 -515.839681372 -515.839681372 Force two-norm initial, final = 0.368512 5.70172e-10 Force max component initial, final = 0.268463 4.8923e-10 Final line search alpha, max atom move = 1 4.8923e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48384 | 0.48384 | 0.48384 | 0.0 | 83.83 Neigh | 0.019609 | 0.019609 | 0.019609 | 0.0 | 3.40 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.05543 | | | 9.60 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 = 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 : 62703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62703 -515.86147 -515.86147 -90.606331 -4.0763182 -225.66472 -42.077956 -515.86147 0 62800 -515.86179 -515.86179 0.39225381 0.42581871 0.53940226 0.21154047 -515.86179 0 62900 -515.86179 -515.86179 0.010931128 0.0046328919 0.010543552 0.017616939 -515.86179 0 63000 -515.86179 -515.86179 0.0011258913 0.00013613602 0.002624797 0.00061674082 -515.86179 0 63100 -515.86179 -515.86179 2.9478927e-06 -3.5960051e-06 1.0393634e-05 2.0460493e-06 -515.86179 0 63126 -515.86179 -515.86179 -1.2257209e-08 5.1970306e-07 -6.4645512e-07 8.998044e-08 -515.86179 0 Loop time of 0.511048 on 1 procs for 423 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 = -515.861473437 -515.861790815 -515.861790815 Force two-norm initial, final = 0.20673 6.74111e-10 Force max component initial, final = 0.178676 5.11844e-10 Final line search alpha, max atom move = 1 5.11844e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4449 | 0.4449 | 0.4449 | 0.0 | 87.06 Neigh | 0.0036983 | 0.0036983 | 0.0036983 | 0.0 | 0.72 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.0475 | | | 9.30 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 = 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 : 63126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63126 -515.89327 -515.89327 -359.09971 -345.02187 -337.74182 -394.53544 -515.89327 0 63200 -515.89428 -515.89428 -6.017723 -4.4258672 11.594823 -25.222124 -515.89428 0 63300 -515.89429 -515.89429 -0.3421831 0.75556392 -0.68215294 -1.0999603 -515.89429 0 63400 -515.89429 -515.89429 -0.090605727 -0.21318842 0.15437943 -0.2130082 -515.89429 0 63500 -515.89429 -515.89429 -0.0058450447 -0.0065961266 -0.0060778946 -0.004861113 -515.89429 0 63525 -515.89429 -515.89429 0.0029591198 0.0030173991 0.0029777678 0.0028821926 -515.89429 0 Loop time of 0.817056 on 1 procs for 399 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893274272 -515.894286197 -515.894286197 Force two-norm initial, final = 0.515736 5.69063e-06 Force max component initial, final = 0.312361 2.38861e-06 Final line search alpha, max atom move = 1 2.38861e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64912 | 0.64912 | 0.64912 | 0.0 | 79.45 Neigh | 0.056126 | 0.056126 | 0.056126 | 0.0 | 6.87 Comm | 0.042101 | 0.042101 | 0.042101 | 0.0 | 5.15 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.06916 | | | 8.46 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 = 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 : 63525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63525 -515.93336 -515.93336 -361.12925 -205.8215 -385.15923 -492.40701 -515.93336 0 63600 -515.93446 -515.93446 -3.1262453 2.2965451 -4.3929633 -7.2823177 -515.93446 0 63700 -515.93447 -515.93447 0.29003575 0.44379666 0.27792519 0.1483854 -515.93447 0 63800 -515.93447 -515.93447 -0.052882013 -0.21567327 0.016527327 0.040499905 -515.93447 0 63900 -515.93447 -515.93447 0.0025905887 0.018064852 -0.011109689 0.00081660257 -515.93447 0 63956 -515.93447 -515.93447 -1.0101251e-06 -0.00017006535 -1.8378473e-05 0.00018541345 -515.93447 0 Loop time of 0.465521 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 = -515.933360345 -515.934466318 -515.934466318 Force two-norm initial, final = 0.542148 2.02737e-07 Force max component initial, final = 0.38975 1.46742e-07 Final line search alpha, max atom move = 1 1.46742e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38062 | 0.38062 | 0.38062 | 0.0 | 81.76 Neigh | 0.029116 | 0.029116 | 0.029116 | 0.0 | 6.25 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.04091 | | | 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: 19494 ave 19494 max 19494 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 : 63956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63956 -515.97088 -515.97088 -251.94995 74.20814 -403.46582 -426.59215 -515.97088 0 64000 -515.97154 -515.97154 19.022871 -5.6212787 48.356394 14.333497 -515.97154 0 64100 -515.97156 -515.97156 -4.3068334 -2.8343436 -6.5432184 -3.5429382 -515.97156 0 64200 -515.97156 -515.97156 -0.057970322 0.54873805 -0.86318069 0.14053167 -515.97156 0 64300 -515.97156 -515.97156 0.017215897 -0.035432354 -0.034833674 0.12191372 -515.97156 0 64400 -515.97156 -515.97156 0.001227183 0.0059357057 -0.00026923704 -0.0019849196 -515.97156 0 64415 -515.97156 -515.97156 -0.010617118 0.0016334659 0.00067826443 -0.034163086 -515.97156 0 Loop time of 0.497952 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970877599 -515.971561782 -515.971561782 Force two-norm initial, final = 0.482602 2.76273e-05 Force max component initial, final = 0.337574 2.70333e-05 Final line search alpha, max atom move = 1 2.70333e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41643 | 0.41643 | 0.41643 | 0.0 | 83.63 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 4.01 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 3.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.04581 | | | 9.20 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 = 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 : 64415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64415 -515.99362 -515.99362 -115.38084 284.45658 -393.29237 -237.30675 -515.99362 0 64500 -515.99385 -515.99385 -2.6109842 -7.1433208 4.5909906 -5.2806222 -515.99385 0 64600 -515.99385 -515.99385 0.4739102 1.0574096 -0.012834296 0.37715528 -515.99385 0 64700 -515.99385 -515.99385 0.43131676 0.39226252 2.0799842 -1.1782964 -515.99385 0 64800 -515.99385 -515.99385 -0.01079431 0.0010256255 0.013862337 -0.047270892 -515.99385 0 64812 -515.99385 -515.99385 -0.00036355085 -0.0057807011 0.0073510892 -0.0026610407 -515.99385 0 Loop time of 0.680522 on 1 procs for 397 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 = -515.993622019 -515.993852852 -515.993852852 Force two-norm initial, final = 0.431938 1.08125e-05 Force max component initial, final = 0.311176 5.81685e-06 Final line search alpha, max atom move = 1 5.81685e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56473 | 0.56473 | 0.56473 | 0.0 | 82.99 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 4.20 Comm | 0.013607 | 0.013607 | 0.013607 | 0.0 | 2.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.07305 | | | 10.74 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 = 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 : 64812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64812 -515.99206 -515.99206 29.700862 404.42895 -348.78081 33.454448 -515.99206 0 64900 -515.99212 -515.99212 0.0043597138 0.11376519 -0.074081135 -0.02660491 -515.99212 0 64965 -515.99212 -515.99212 -0.028363039 -0.034779977 -0.023740126 -0.026569015 -515.99212 0 Loop time of 0.139817 on 1 procs for 153 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.992063706 -515.992123425 -515.992123425 Force two-norm initial, final = 0.423438 5.22764e-05 Force max component initial, final = 0.319968 2.75117e-05 Final line search alpha, max atom move = 1 2.75117e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1224 | 0.1224 | 0.1224 | 0.0 | 87.54 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.54 Comm | 0.0040286 | 0.0040286 | 0.0040286 | 0.0 | 2.88 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.10 Other | | 0.01247 | | | 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: 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 : 64965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64965 -515.96046 -515.96046 175.33918 454.5894 -270.96868 342.39681 -515.96046 0 65000 -515.96088 -515.96088 -13.430535 -13.587847 9.885631 -36.589388 -515.96088 0 65100 -515.9609 -515.9609 0.46204409 0.97007611 1.1889072 -0.77285106 -515.9609 0 65200 -515.9609 -515.9609 0.56321242 0.59686152 0.045237597 1.0475381 -515.9609 0 65300 -515.9609 -515.9609 -0.36642331 -0.33772171 -0.78040947 0.018861248 -515.9609 0 65400 -515.9609 -515.9609 0.057590203 0.027291051 0.078652431 0.066827128 -515.9609 0 65428 -515.9609 -515.9609 -0.0077966871 -0.01135451 -0.0015643349 -0.010471216 -515.9609 0 Loop time of 0.625012 on 1 procs for 463 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 = -515.960462491 -515.960904027 -515.960904027 Force two-norm initial, final = 0.506929 1.24561e-05 Force max component initial, final = 0.359659 8.98271e-06 Final line search alpha, max atom move = 1 8.98271e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 84.04 Neigh | 0.023041 | 0.023041 | 0.023041 | 0.0 | 3.69 Comm | 0.031213 | 0.031213 | 0.031213 | 0.0 | 4.99 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.04488 | | | 7.18 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: 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 : 65428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65428 -515.89807 -515.89807 306.96273 462.05863 -161.44608 620.27565 -515.89807 0 65500 -515.89956 -515.89956 -21.115423 -22.792419 -36.334283 -4.2195668 -515.89956 0 65600 -515.89959 -515.89959 0.16597957 -0.21636214 0.13963729 0.57466357 -515.89959 0 65700 -515.89959 -515.89959 -0.24086913 0.32157989 -0.20073571 -0.84345156 -515.89959 0 65733 -515.89959 -515.89959 0.065787894 0.030261684 0.13793265 0.029169343 -515.89959 0 Loop time of 0.470671 on 1 procs for 305 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 = -515.898071029 -515.899588088 -515.899588088 Force two-norm initial, final = 0.649666 0.000118872 Force max component initial, final = 0.490792 0.000109175 Final line search alpha, max atom move = 1 0.000109175 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 85.04 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 4.01 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 2.16 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.07 Other | | 0.04102 | | | 8.72 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 = 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 : 65733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65733 -515.80963 -515.80963 404.69496 434.22507 -50.779072 830.63889 -515.80963 0 65800 -515.81278 -515.81278 -64.686404 -60.291805 -159.6094 25.841999 -515.81278 0 65900 -515.81286 -515.81286 -2.5543159 3.2524388 -6.4737439 -4.4416425 -515.81286 0 66000 -515.81287 -515.81287 -1.3257606 -1.7918817 -0.1151896 -2.0702105 -515.81287 0 66100 -515.81287 -515.81287 -0.16463347 -0.12037923 -0.41257816 0.039056986 -515.81287 0 66200 -515.81287 -515.81287 0.042032531 -0.020845739 0.13987975 0.0070635821 -515.81287 0 66300 -515.81287 -515.81287 0.006947879 -0.020149328 0.0075168438 0.033476122 -515.81287 0 66330 -515.81287 -515.81287 -0.0097035536 -0.069262752 -0.0067740045 0.046926095 -515.81287 0 Loop time of 0.858106 on 1 procs for 597 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 = -515.809631104 -515.812866149 -515.812866149 Force two-norm initial, final = 0.785924 7.00016e-05 Force max component initial, final = 0.657377 5.48282e-05 Final line search alpha, max atom move = 1 5.48282e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66994 | 0.66994 | 0.66994 | 0.0 | 78.07 Neigh | 0.09136 | 0.09136 | 0.09136 | 0.0 | 10.65 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 3.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.06203 | | | 7.23 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 = 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 : 66330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66330 -515.70354 -515.70354 479.39176 375.09223 52.159511 1010.9235 -515.70354 0 66400 -515.70839 -515.70839 -15.995732 -26.350434 -2.7635744 -18.873188 -515.70839 0 66500 -515.70852 -515.70852 5.0879715 9.198579 5.0867087 0.97862686 -515.70852 0 66600 -515.70852 -515.70852 0.13846259 0.19315435 0.11945779 0.10277565 -515.70852 0 66700 -515.70852 -515.70852 -0.0089238401 0.0032764094 -0.01856446 -0.01148347 -515.70852 0 66744 -515.70852 -515.70852 -0.011486281 0.0018487084 0.031232684 -0.067540235 -515.70852 0 Loop time of 0.515409 on 1 procs for 414 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 = -515.703542442 -515.7085179 -515.7085179 Force two-norm initial, final = 0.912451 5.92088e-05 Force max component initial, final = 0.80032 5.34714e-05 Final line search alpha, max atom move = 1 5.34714e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38016 | 0.38016 | 0.38016 | 0.0 | 73.76 Neigh | 0.071877 | 0.071877 | 0.071877 | 0.0 | 13.95 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04776 | | | 9.27 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 = 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 : 66744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66744 -515.58684 -515.58684 442.03741 169.62079 62.141531 1094.3499 -515.58684 0 66800 -515.59274 -515.59274 24.484323 49.845595 -28.497427 52.1048 -515.59274 0 66900 -515.59291 -515.59291 -3.3456049 -2.9843403 11.743098 -18.795572 -515.59291 0 67000 -515.59292 -515.59292 7.6624794 1.9957459 10.104305 10.887387 -515.59292 0 67100 -515.59293 -515.59293 0.31196815 1.23817 -1.6178282 1.3155627 -515.59293 0 67200 -515.59293 -515.59293 0.037624365 -0.37643897 -0.38079739 0.87010945 -515.59293 0 67300 -515.59293 -515.59293 -0.00028117816 0.00059305164 -0.00030366409 -0.001132922 -515.59293 0 67313 -515.59293 -515.59293 0.00034246305 0.0010332471 -6.5532568e-05 5.9674579e-05 -515.59293 0 Loop time of 0.690457 on 1 procs for 569 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 = -515.586841665 -515.592926875 -515.592926875 Force two-norm initial, final = 0.945619 1.69864e-06 Force max component initial, final = 0.866709 8.18703e-07 Final line search alpha, max atom move = 1 8.18703e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55467 | 0.55467 | 0.55467 | 0.0 | 80.33 Neigh | 0.065551 | 0.065551 | 0.065551 | 0.0 | 9.49 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 2.95 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.04911 | | | 7.11 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: 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 = 140 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 : 67313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67313 -515.46366 -515.46366 375.60772 -63.044149 62.30874 1127.5586 -515.46366 0 67400 -515.47019 -515.47019 1.7821001 0.23599846 0.15800424 4.9522975 -515.47019 0 67500 -515.47021 -515.47021 1.2587904 1.778035 0.8681202 1.1302161 -515.47021 0 67600 -515.47021 -515.47021 -1.0376243 -0.50841638 -0.79289834 -1.8115582 -515.47021 0 67700 -515.47021 -515.47021 0.26819689 2.080611 -1.9421837 0.66616342 -515.47021 0 67800 -515.47021 -515.47021 0.045178083 0.078478139 0.0035160887 0.053540022 -515.47021 0 67900 -515.47021 -515.47021 0.16852598 0.16276128 0.19413935 0.14867731 -515.47021 0 68000 -515.47021 -515.47021 0.043108176 0.03148514 0.036043274 0.061796115 -515.47021 0 68100 -515.47021 -515.47021 -0.00023966069 -0.0002856642 -0.00046841336 3.5095488e-05 -515.47021 0 68127 -515.47021 -515.47021 9.4942497e-05 0.00011730045 7.0492776e-05 9.7034263e-05 -515.47021 0 Loop time of 1.04407 on 1 procs for 814 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 = -515.463655054 -515.470212617 -515.470212617 Force two-norm initial, final = 0.965543 2.32835e-07 Force max component initial, final = 0.89338 9.29901e-08 Final line search alpha, max atom move = 1 9.29901e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88993 | 0.88993 | 0.88993 | 0.0 | 85.24 Neigh | 0.051493 | 0.051493 | 0.051493 | 0.0 | 4.93 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 3.00 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.07029 | | | 6.73 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: 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 = 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 : 68127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68127 -515.33727 -515.33727 335.22211 -218.27689 82.953572 1140.9897 -515.33727 0 68200 -515.34388 -515.34388 -12.817348 -14.668141 -3.5363173 -20.247585 -515.34388 0 68300 -515.34401 -515.34401 -15.116211 -0.6443225 -24.398003 -20.306307 -515.34401 0 68400 -515.34401 -515.34401 -1.1413552 1.2788781 -6.3570359 1.6540923 -515.34401 0 68500 -515.34401 -515.34401 0.68627403 1.267491 2.0532417 -1.2619106 -515.34401 0 68600 -515.34401 -515.34401 -0.0052521281 -0.028460406 -0.016341014 0.029045036 -515.34401 0 68614 -515.34401 -515.34401 -0.00025498578 -1.2659259e-05 0.00059909128 -0.0013513894 -515.34401 0 Loop time of 0.93843 on 1 procs for 487 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 = -515.337267156 -515.344012891 -515.344012891 Force two-norm initial, final = 0.990088 2.11426e-06 Force max component initial, final = 0.904387 1.07106e-06 Final line search alpha, max atom move = 1 1.07106e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7176 | 0.7176 | 0.7176 | 0.0 | 76.47 Neigh | 0.070354 | 0.070354 | 0.070354 | 0.0 | 7.50 Comm | 0.058793 | 0.058793 | 0.058793 | 0.0 | 6.27 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.09111 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 68614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68614 -515.21372 -515.21372 361.13764 -209.8645 133.18219 1160.0952 -515.21372 0 68700 -515.22049 -515.22049 14.816409 19.268576 10.644759 14.535892 -515.22049 0 68800 -515.22057 -515.22057 -0.0070278753 0.42905944 -0.87781269 0.42766962 -515.22057 0 68900 -515.22057 -515.22057 0.032118455 0.065952266 -0.18283605 0.21323915 -515.22057 0 69000 -515.22057 -515.22057 -0.15037468 -0.14541837 -0.12658157 -0.17912409 -515.22057 0 69100 -515.22057 -515.22057 -0.00019061546 -0.0019804722 -0.00044924121 0.001857867 -515.22057 0 69200 -515.22057 -515.22057 -1.2795403e-05 -0.00019418936 -0.00026479074 0.0004205939 -515.22057 0 69300 -515.22057 -515.22057 -2.9937902e-06 2.1871415e-07 -4.9796166e-06 -4.220468e-06 -515.22057 0 69301 -515.22057 -515.22057 5.1928507e-06 5.0622165e-06 4.8460552e-06 5.6702806e-06 -515.22057 0 Loop time of 0.800649 on 1 procs for 687 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 = -515.213721986 -515.220573788 -515.220573788 Force two-norm initial, final = 1.00466 8.97413e-09 Force max component initial, final = 0.91991 4.49602e-09 Final line search alpha, max atom move = 1 4.49602e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68397 | 0.68397 | 0.68397 | 0.0 | 85.43 Neigh | 0.035104 | 0.035104 | 0.035104 | 0.0 | 4.38 Comm | 0.020866 | 0.020866 | 0.020866 | 0.0 | 2.61 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.05986 | | | 7.48 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: 19510 ave 19510 max 19510 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 = 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 : 69301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69301 -515.09945 -515.09945 375.61149 -153.31308 139.64859 1140.499 -515.09945 0 69400 -515.10582 -515.10582 -11.301755 -22.691707 -10.593283 -0.62027419 -515.10582 0 69500 -515.10589 -515.10589 -3.4811444 10.649929 -3.8702562 -17.223106 -515.10589 0 69600 -515.1059 -515.1059 0.17152267 0.91650015 1.3713855 -1.7733177 -515.1059 0 69700 -515.1059 -515.1059 -0.0037059643 -0.0044491733 -0.0087182444 0.0020495249 -515.1059 0 69800 -515.1059 -515.1059 -4.3206063e-05 0.00086905868 -0.00062575819 -0.00037291868 -515.1059 0 69820 -515.1059 -515.1059 -3.3320272e-06 -2.3194842e-05 -0.00011644794 0.00012964671 -515.1059 0 Loop time of 0.644157 on 1 procs for 519 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 = -515.099447804 -515.105898414 -515.105898414 Force two-norm initial, final = 0.977846 1.53308e-07 Force max component initial, final = 0.904783 1.02847e-07 Final line search alpha, max atom move = 1 1.02847e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50958 | 0.50958 | 0.50958 | 0.0 | 79.11 Neigh | 0.065776 | 0.065776 | 0.065776 | 0.0 | 10.21 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.04874 | | | 7.57 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: 19510 ave 19510 max 19510 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 = 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 : 69820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69820 -514.99912 -514.99912 399.42009 -39.36555 132.14405 1105.4818 -514.99912 0 69900 -515.00485 -515.00485 -11.414539 24.965074 -28.939463 -30.26923 -515.00485 0 70000 -515.00502 -515.00502 -7.1943767 -18.007563 -0.38908035 -3.1864864 -515.00502 0 70100 -515.00502 -515.00502 -2.0400827 -3.2758341 -2.2019627 -0.64245138 -515.00502 0 70200 -515.00502 -515.00502 0.40080891 0.53695392 -1.285999 1.9514718 -515.00502 0 70300 -515.00502 -515.00502 0.044423794 0.011904911 0.035705393 0.085661078 -515.00502 0 70309 -515.00502 -515.00502 -0.0010734925 0.008263277 -0.0095089231 -0.0019748314 -515.00502 0 Loop time of 0.547214 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.999121372 -515.005024554 -515.005024554 Force two-norm initial, final = 0.935274 1.32684e-05 Force max component initial, final = 0.877423 7.55065e-06 Final line search alpha, max atom move = 1 7.55065e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43229 | 0.43229 | 0.43229 | 0.0 | 79.00 Neigh | 0.050044 | 0.050044 | 0.050044 | 0.0 | 9.15 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 3.38 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04579 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 70309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70309 -514.91765 -514.91765 458.39585 146.80738 145.20296 1083.1772 -514.91765 0 70400 -514.92307 -514.92307 152.53676 234.65364 100.44244 122.5142 -514.92307 0 70500 -514.92315 -514.92315 -1.3408984 2.8169643 -4.6511584 -2.1885012 -514.92315 0 70600 -514.92315 -514.92315 -0.36628318 0.89574213 -8.8072745 6.8126828 -514.92315 0 70700 -514.92315 -514.92315 -0.90497448 -1.5057297 -0.64812073 -0.56107304 -514.92315 0 70800 -514.92315 -514.92315 -0.00017283637 0.012914611 -0.050218175 0.036785055 -514.92315 0 70900 -514.92315 -514.92315 -0.028459163 0.19138769 0.14097744 -0.41774262 -514.92315 0 71000 -514.92315 -514.92315 -0.17557257 -0.23710904 -0.07469388 -0.21491479 -514.92315 0 71084 -514.92315 -514.92315 0.0027606654 0.0072836545 0.008423862 -0.0074255203 -514.92315 0 Loop time of 0.805555 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.917649788 -514.923151702 -514.923151702 Force two-norm initial, final = 0.918332 1.10866e-05 Force max component initial, final = 0.860159 6.69312e-06 Final line search alpha, max atom move = 1 6.69312e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65999 | 0.65999 | 0.65999 | 0.0 | 81.93 Neigh | 0.050331 | 0.050331 | 0.050331 | 0.0 | 6.25 Comm | 0.025072 | 0.025072 | 0.025072 | 0.0 | 3.11 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.0692 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 71084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71084 -514.85995 -514.85995 499.34581 339.03374 117.14887 1041.8548 -514.85995 0 71100 -514.86367 -514.86367 20.569687 36.030143 20.839178 4.8397385 -514.86367 0 71200 -514.86478 -514.86478 0.32686755 2.2508665 11.595268 -12.865532 -514.86478 0 71300 -514.86478 -514.86478 -0.92971718 -0.63731706 -1.944575 -0.20725953 -514.86478 0 71400 -514.86478 -514.86478 -1.1836453 -0.4860456 -0.97477234 -2.0901178 -514.86478 0 71500 -514.86478 -514.86478 -0.35007626 -0.50873683 0.23740013 -0.77889207 -514.86478 0 71600 -514.86478 -514.86478 -0.20655294 -0.35070514 -0.38018067 0.11122698 -514.86478 0 71700 -514.86479 -514.86479 -0.13465681 -0.12000282 -0.15385087 -0.13011675 -514.86479 0 71800 -514.86479 -514.86479 -0.1103799 -0.080196497 -0.19366612 -0.057277086 -514.86479 0 71900 -514.86479 -514.86479 1.2222068e-05 -0.00035142431 0.00028570933 0.00010238118 -514.86479 0 72000 -514.86479 -514.86479 -1.5671725e-07 1.9010656e-07 -2.1008316e-07 -4.5017514e-07 -514.86479 0 72100 -514.86479 -514.86479 2.8276082e-08 8.0540158e-08 -5.8769739e-08 6.3057826e-08 -514.86479 0 72130 -514.86479 -514.86479 2.1966298e-09 -6.2265136e-10 4.4643181e-09 2.7482227e-09 -514.86479 0 Loop time of 1.0139 on 1 procs for 1046 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 = -514.859948194 -514.864785027 -514.864785027 Force two-norm initial, final = 0.908029 7.25725e-12 Force max component initial, final = 0.827818 3.54942e-12 Final line search alpha, max atom move = 1 3.54942e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86553 | 0.86553 | 0.86553 | 0.0 | 85.37 Neigh | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.76 Comm | 0.030117 | 0.030117 | 0.030117 | 0.0 | 2.97 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.10 Other | | 0.089 | | | 8.78 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: 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 : 72130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72130 -514.82603 -514.82603 389.90625 252.02925 43.671379 874.01812 -514.82603 0 72200 -514.82896 -514.82896 -9.2320078 7.3675094 -12.42007 -22.643463 -514.82896 0 72300 -514.82905 -514.82905 1.1775215 1.0780834 2.3452826 0.10919836 -514.82905 0 72400 -514.82905 -514.82905 -1.5242703 -2.8821324 -1.9942151 0.30353667 -514.82905 0 72500 -514.82905 -514.82905 0.049455744 -0.0078802137 -0.16807256 0.32432001 -514.82905 0 72574 -514.82905 -514.82905 -0.00051909953 0.0060670836 -6.0624501e-05 -0.0075637576 -514.82905 0 Loop time of 0.449253 on 1 procs for 444 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 = -514.826032283 -514.829052341 -514.829052341 Force two-norm initial, final = 0.745424 2.46257e-05 Force max component initial, final = 0.694877 6.0135e-06 Final line search alpha, max atom move = 1 6.0135e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37289 | 0.37289 | 0.37289 | 0.0 | 83.00 Neigh | 0.023423 | 0.023423 | 0.023423 | 0.0 | 5.21 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 3.03 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.13 Other | | 0.03868 | | | 8.61 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: 19518 ave 19518 max 19518 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 : 72574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72574 -514.80675 -514.80675 204.17727 -1.8215041 8.1909098 606.16239 -514.80675 0 72600 -514.80771 -514.80771 56.705593 31.031944 63.243678 75.841157 -514.80771 0 72700 -514.80798 -514.80798 -6.5522885 -27.626596 -0.88136213 8.8510928 -514.80798 0 72800 -514.80799 -514.80799 0.017568558 0.96323291 -1.5724687 0.6619415 -514.80799 0 72900 -514.80799 -514.80799 -0.00060086848 0.14954337 -0.015720352 -0.13562562 -514.80799 0 73000 -514.80799 -514.80799 0.023496791 0.013854098 0.02114902 0.035487257 -514.80799 0 73100 -514.80799 -514.80799 0.00047665635 0.0002779853 0.00033574194 0.00081624179 -514.80799 0 73110 -514.80799 -514.80799 0.00018059607 0.00026039024 0.00051167903 -0.00023028106 -514.80799 0 Loop time of 0.545793 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806746212 -514.807989336 -514.807989336 Force two-norm initial, final = 0.493679 1.06887e-06 Force max component initial, final = 0.482144 4.07111e-07 Final line search alpha, max atom move = 1 4.07111e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44953 | 0.44953 | 0.44953 | 0.0 | 82.36 Neigh | 0.032354 | 0.032354 | 0.032354 | 0.0 | 5.93 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 3.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.04647 | | | 8.51 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 = 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 : 73110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73110 -514.79732 -514.79732 117.0108 3.5833334 0.70482622 346.74423 -514.79732 0 73200 -514.79768 -514.79768 -0.93331637 2.5433545 -2.5511965 -2.7921071 -514.79768 0 73300 -514.79769 -514.79769 0.40470659 1.1757981 -0.42171631 0.46003803 -514.79769 0 73400 -514.79769 -514.79769 0.19305727 0.33042785 -0.076839278 0.32558323 -514.79769 0 73500 -514.79769 -514.79769 0.058393912 0.054599072 0.073090242 0.047492422 -514.79769 0 73581 -514.79769 -514.79769 -0.00078617565 -0.00089158595 -0.00067931852 -0.00078762248 -514.79769 0 Loop time of 0.463812 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797321998 -514.797685911 -514.797685911 Force two-norm initial, final = 0.281603 1.23919e-06 Force max component initial, final = 0.275875 7.09468e-07 Final line search alpha, max atom move = 1 7.09468e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39236 | 0.39236 | 0.39236 | 0.0 | 84.59 Neigh | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.66 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.04014 | | | 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: 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 = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73581 -514.79687 -514.79687 9.5440655 10.321061 -8.5545745 26.86571 -514.79687 0 73600 -514.79688 -514.79688 -2.3914962 -2.145589 -3.7874915 -1.2414082 -514.79688 0 73700 -514.79688 -514.79688 -0.20034099 -0.31611183 -0.3210654 0.036154269 -514.79688 0 73800 -514.79688 -514.79688 0.030727636 -0.0046130258 0.33433891 -0.23754298 -514.79688 0 73900 -514.79688 -514.79688 0.099026136 0.12114875 0.11149487 0.06443478 -514.79688 0 74000 -514.79688 -514.79688 4.9330488e-05 3.8625276e-05 4.2504549e-05 6.6861638e-05 -514.79688 0 74050 -514.79688 -514.79688 5.7077633e-06 6.4688184e-06 -6.3997254e-06 1.7054197e-05 -514.79688 0 Loop time of 0.488659 on 1 procs for 469 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 = -514.796873904 -514.796876471 -514.796876471 Force two-norm initial, final = 0.0244536 2.67466e-08 Force max component initial, final = 0.0213778 1.35705e-08 Final line search alpha, max atom move = 1 1.35705e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43084 | 0.43084 | 0.43084 | 0.0 | 88.17 Neigh | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.49 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.70 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.11 Other | | 0.04163 | | | 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: 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 : 74050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74050 -514.80481 -514.80481 -94.387174 13.488549 -19.376637 -277.27343 -514.80481 0 74100 -514.80501 -514.80501 30.158454 33.686831 17.872285 38.916246 -514.80501 0 74200 -514.80503 -514.80503 -1.4620057 -2.6128358 2.3001081 -4.0732895 -514.80503 0 74300 -514.80503 -514.80503 -0.35693024 -1.6676544 0.12012329 0.47674035 -514.80503 0 74400 -514.80503 -514.80503 0.98302759 0.74425441 0.64460374 1.5602246 -514.80503 0 74500 -514.80503 -514.80503 0.070372553 -0.014441861 0.088428448 0.13713107 -514.80503 0 74600 -514.80503 -514.80503 -0.00031827534 0.0092179187 -0.0022737379 -0.0078990068 -514.80503 0 74700 -514.80503 -514.80503 0.0008372009 0.001302559 -0.0030334405 0.0042424843 -514.80503 0 74800 -514.80503 -514.80503 4.8759764e-08 -0.00014731626 0.00039608704 -0.00024862451 -514.80503 0 74900 -514.80503 -514.80503 7.4942447e-09 -1.1243687e-08 1.6045185e-08 1.7681237e-08 -514.80503 0 74957 -514.80503 -514.80503 1.4329191e-08 1.6035491e-08 2.1980279e-08 4.9718023e-09 -514.80503 0 Loop time of 1.11692 on 1 procs for 907 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 = -514.804807476 -514.805032255 -514.805032255 Force two-norm initial, final = 0.225778 2.44979e-11 Force max component initial, final = 0.220637 1.74886e-11 Final line search alpha, max atom move = 1 1.74886e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92526 | 0.92526 | 0.92526 | 0.0 | 82.84 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 1.93 Comm | 0.054848 | 0.054848 | 0.054848 | 0.0 | 4.91 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.08 Other | | 0.1141 | | | 10.22 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 = 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 : 74957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74957 -514.82157 -514.82157 -178.76132 20.277111 -30.233736 -526.32733 -514.82157 0 75000 -514.82234 -514.82234 -21.162978 52.251109 -45.513369 -70.226676 -514.82234 0 75100 -514.82249 -514.82249 0.11398762 3.0297726 -2.3734137 -0.31439603 -514.82249 0 75200 -514.8225 -514.8225 -0.65255316 -0.88947161 0.056221862 -1.1244097 -514.8225 0 75300 -514.8225 -514.8225 -0.46851217 -0.64676678 -0.63730263 -0.12146711 -514.8225 0 75400 -514.8225 -514.8225 -0.19373504 -0.26572381 0.68567425 -1.0011556 -514.8225 0 75500 -514.8225 -514.8225 -0.034589172 0.083406635 -0.083705396 -0.10346875 -514.8225 0 75600 -514.8225 -514.8225 -0.00054404322 -0.012770759 0.0016258405 0.0095127892 -514.8225 0 75700 -514.8225 -514.8225 -2.722849e-05 0.00057357224 -0.00011125951 -0.0005439982 -514.8225 0 75718 -514.8225 -514.8225 -0.0015139167 -0.0018011194 -0.0013451334 -0.0013954972 -514.8225 0 Loop time of 0.745545 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821566849 -514.822496941 -514.822496941 Force two-norm initial, final = 0.429189 2.13202e-06 Force max component initial, final = 0.418772 1.43267e-06 Final line search alpha, max atom move = 1 1.43267e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62341 | 0.62341 | 0.62341 | 0.0 | 83.62 Neigh | 0.032981 | 0.032981 | 0.032981 | 0.0 | 4.42 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 3.06 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.10 Other | | 0.06536 | | | 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: 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 : 75718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75718 -514.84924 -514.84924 -325.24808 -129.54429 -49.458115 -796.74184 -514.84924 0 75800 -514.85179 -514.85179 -5.03361 27.543692 -59.22304 16.578518 -514.85179 0 75900 -514.8518 -514.8518 0.49896708 -1.8723578 5.8931076 -2.5238486 -514.8518 0 76000 -514.8518 -514.8518 0.048329559 0.19236126 0.37712509 -0.42449767 -514.8518 0 76100 -514.8518 -514.8518 -0.55331455 -0.47472966 -0.75084056 -0.43437344 -514.8518 0 76200 -514.8518 -514.8518 -0.056563041 0.26153063 -0.38034615 -0.050873605 -514.8518 0 76234 -514.8518 -514.8518 -0.024677936 -0.025103699 -0.045186623 -0.0037434878 -514.8518 0 Loop time of 0.508892 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.849236957 -514.851801695 -514.851801695 Force two-norm initial, final = 0.659903 4.51616e-05 Force max component initial, final = 0.633779 3.59274e-05 Final line search alpha, max atom move = 1 3.59274e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42114 | 0.42114 | 0.42114 | 0.0 | 82.76 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 5.11 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 3.12 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.04518 | | | 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: 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 = 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 : 76234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76234 -514.89645 -514.89645 -532.15949 -377.56515 -114.65595 -1104.2574 -514.89645 0 76300 -514.90155 -514.90155 27.972085 104.94589 33.214591 -54.244223 -514.90155 0 76400 -514.90195 -514.90195 -1.2887834 -9.6549634 10.986823 -5.19821 -514.90195 0 76500 -514.90195 -514.90195 0.66225673 6.7699894 1.3593337 -6.1425529 -514.90195 0 76600 -514.90195 -514.90195 -0.28976113 -0.26548761 -0.30493059 -0.29886518 -514.90195 0 76700 -514.90195 -514.90195 0.010572258 -0.045412117 -0.018989614 0.096118505 -514.90195 0 76800 -514.90195 -514.90195 -0.0031861733 -0.0038832596 -5.4094486e-05 -0.0056211659 -514.90195 0 76855 -514.90195 -514.90195 8.5922668e-05 0.00025156841 0.0012867325 -0.0012805329 -514.90195 0 Loop time of 0.744725 on 1 procs for 621 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 = -514.896453479 -514.901954428 -514.901954428 Force two-norm initial, final = 0.958166 1.74206e-06 Force max component initial, final = 0.878006 1.02235e-06 Final line search alpha, max atom move = 1 1.02235e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 82.20 Neigh | 0.050876 | 0.050876 | 0.050876 | 0.0 | 6.83 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.06109 | | | 8.20 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 = 109 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 : 76855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76855 -514.97032 -514.97032 -567.27894 -264.07706 -173.92682 -1263.8329 -514.97032 0 76900 -514.97667 -514.97667 -24.654106 51.778942 -72.060798 -53.680461 -514.97667 0 77000 -514.97729 -514.97729 -3.1004524 -0.46723248 -8.3474052 -0.48671938 -514.97729 0 77100 -514.97731 -514.97731 0.56719514 -1.7283914 1.2001947 2.2297821 -514.97731 0 77200 -514.97731 -514.97731 0.13462477 -0.57156695 0.65743147 0.31800981 -514.97731 0 77300 -514.97731 -514.97731 0.37529569 0.31246654 0.37221347 0.44120707 -514.97731 0 77400 -514.97731 -514.97731 -0.00092649371 -0.0017339061 -0.014231026 0.013185451 -514.97731 0 77445 -514.97731 -514.97731 0.00059250997 0.00045225663 0.00057375745 0.00075151583 -514.97731 0 Loop time of 0.634082 on 1 procs for 590 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 = -514.970322169 -514.977307122 -514.977307122 Force two-norm initial, final = 1.06941 9.45738e-07 Force max component initial, final = 1.00418 5.97104e-07 Final line search alpha, max atom move = 1 5.97104e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50217 | 0.50217 | 0.50217 | 0.0 | 79.20 Neigh | 0.06137 | 0.06137 | 0.06137 | 0.0 | 9.68 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 3.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.05054 | | | 7.97 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: 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 = 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 : 77445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77445 -515.06687 -515.06687 -529.09825 -70.101442 -172.68556 -1344.5077 -515.06687 0 77500 -515.07392 -515.07392 -25.997432 -34.599621 -59.198806 15.806131 -515.07392 0 77600 -515.07431 -515.07431 -21.45714 -12.499418 -12.42071 -39.451293 -515.07431 0 77700 -515.07431 -515.07431 -0.36499093 -0.1799254 -0.44327532 -0.47177206 -515.07431 0 77800 -515.07431 -515.07431 -0.21516707 -0.23130246 -0.22418921 -0.19000954 -515.07431 0 77882 -515.07431 -515.07431 7.055674e-06 0.00048451895 -3.8241575e-05 -0.00042511035 -515.07431 0 Loop time of 0.467365 on 1 procs for 437 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 = -515.066868147 -515.074313918 -515.074313918 Force two-norm initial, final = 1.11918 5.1698e-07 Force max component initial, final = 1.06753 3.84425e-07 Final line search alpha, max atom move = 1 3.84425e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3705 | 0.3705 | 0.3705 | 0.0 | 79.27 Neigh | 0.044966 | 0.044966 | 0.044966 | 0.0 | 9.62 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 3.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.0367 | | | 7.85 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: 19518 ave 19518 max 19518 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 = 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 : 77882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77882 -515.17965 -515.17965 -508.31486 58.634279 -168.47977 -1415.0991 -515.17965 0 77900 -515.18613 -515.18613 64.474318 106.81412 38.051683 48.557148 -515.18613 0 78000 -515.18756 -515.18756 -8.2497592 -14.886228 -4.7535484 -5.1095016 -515.18756 0 78100 -515.1876 -515.1876 2.6185707 6.0750962 -0.54782443 2.3284403 -515.1876 0 78200 -515.1876 -515.1876 -0.82984317 -2.6666395 -3.4308368 3.6079468 -515.1876 0 78300 -515.1876 -515.1876 0.028801313 -0.018708752 0.034815825 0.070296865 -515.1876 0 78396 -515.1876 -515.1876 -0.00091398526 -0.00092702703 0.0053768287 -0.0071917575 -515.1876 0 Loop time of 0.542194 on 1 procs for 514 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 = -515.1796522 -515.187602527 -515.187602527 Force two-norm initial, final = 1.17948 1.07089e-05 Force max component initial, final = 1.12287 5.70695e-06 Final line search alpha, max atom move = 1 5.70695e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43523 | 0.43523 | 0.43523 | 0.0 | 80.27 Neigh | 0.042605 | 0.042605 | 0.042605 | 0.0 | 7.86 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 3.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04623 | | | 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 = 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 : 78396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78396 -515.30344 -515.30344 -509.38062 120.41181 -174.85047 -1473.7032 -515.30344 0 78400 -515.30765 -515.30765 -1429.3609 -1907.9943 -650.03248 -1730.0559 -515.30765 0 78500 -515.31181 -515.31181 7.650642 5.9220153 7.8440374 9.1858732 -515.31181 0 78600 -515.31186 -515.31186 0.50428372 0.77411823 -0.044369021 0.78310197 -515.31186 0 78700 -515.31187 -515.31187 -0.51165475 -0.44397983 -0.57259191 -0.51839251 -515.31187 0 78800 -515.31187 -515.31187 0.0021603135 -0.016553506 0.030963233 -0.007928787 -515.31187 0 78875 -515.31187 -515.31187 -0.00067726745 -0.00088470508 -0.0008735115 -0.00027358576 -515.31187 0 Loop time of 0.490852 on 1 procs for 479 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 = -515.303442838 -515.311865383 -515.311865383 Force two-norm initial, final = 1.23391 1.01008e-06 Force max component initial, final = 1.16871 7.01092e-07 Final line search alpha, max atom move = 1 7.01092e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37709 | 0.37709 | 0.37709 | 0.0 | 76.82 Neigh | 0.057872 | 0.057872 | 0.057872 | 0.0 | 11.79 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.15 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.03982 | | | 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: 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 : 78875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78875 -515.43238 -515.43238 -505.69976 130.10201 -138.07127 -1509.13 -515.43238 0 78900 -515.44001 -515.44001 -298.8346 59.585177 -596.23623 -359.85275 -515.44001 0 79000 -515.44115 -515.44115 -2.932528 -7.3852934 -19.124088 17.711797 -515.44115 0 79100 -515.44119 -515.44119 2.0217755 -0.70752022 3.2441338 3.5287131 -515.44119 0 79200 -515.44119 -515.44119 0.7651795 0.4985548 2.1350241 -0.33804041 -515.44119 0 79300 -515.44119 -515.44119 -0.15686104 0.50012272 -0.23469958 -0.73600625 -515.44119 0 79400 -515.44119 -515.44119 -0.13761656 -0.2268043 -0.0031036887 -0.1829417 -515.44119 0 79500 -515.44119 -515.44119 -0.12602431 -0.13623656 -0.056757477 -0.1850789 -515.44119 0 79600 -515.44119 -515.44119 0.12591425 0.48602277 -0.0061879274 -0.1020921 -515.44119 0 79700 -515.44119 -515.44119 0.016516265 -0.0025576118 -0.032650587 0.084756994 -515.44119 0 79764 -515.44119 -515.44119 0.011521867 0.016725987 0.0061523367 0.011687277 -515.44119 0 Loop time of 0.90802 on 1 procs for 889 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 = -515.432376883 -515.441193898 -515.441193898 Force two-norm initial, final = 1.26185 1.70678e-05 Force max component initial, final = 1.19617 1.32476e-05 Final line search alpha, max atom move = 1 1.32476e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75726 | 0.75726 | 0.75726 | 0.0 | 83.40 Neigh | 0.048036 | 0.048036 | 0.048036 | 0.0 | 5.29 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 3.02 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.07421 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 79764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79764 -515.56237 -515.56237 -637.91651 -28.658042 -94.590008 -1790.5015 -515.56237 0 79800 -515.57278 -515.57278 -15.694577 -20.569732 -51.712496 25.198497 -515.57278 0 79900 -515.57379 -515.57379 11.022143 32.523854 25.799347 -25.256771 -515.57379 0 80000 -515.57386 -515.57386 -9.9588117 2.6010193 -20.468808 -12.008646 -515.57386 0 80100 -515.57387 -515.57387 1.8405973 2.783336 2.0077726 0.73068349 -515.57387 0 80200 -515.57387 -515.57387 1.8281983 0.89890348 3.4931635 1.0925278 -515.57387 0 80263 -515.57387 -515.57387 -0.0007519023 -0.012915674 0.044901663 -0.034241696 -515.57387 0 Loop time of 0.591187 on 1 procs for 499 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 = -515.562373237 -515.573867632 -515.573867632 Force two-norm initial, final = 1.47517 4.6243e-05 Force max component initial, final = 1.41846 3.555e-05 Final line search alpha, max atom move = 1 3.555e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44576 | 0.44576 | 0.44576 | 0.0 | 75.40 Neigh | 0.069218 | 0.069218 | 0.069218 | 0.0 | 11.71 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 3.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.08 Other | | 0.05663 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 158 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 : 80263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80263 -515.69878 -515.69878 -770.7658 -285.82356 -85.698779 -1940.7751 -515.69878 0 80300 -515.71003 -515.71003 241.94802 185.4006 361.65525 178.7882 -515.71003 0 80400 -515.71098 -515.71098 27.705575 28.898115 45.264105 8.954506 -515.71098 0 80500 -515.71106 -515.71106 -3.6770604 2.1023706 6.5505371 -19.684089 -515.71106 0 80600 -515.71106 -515.71106 0.40503402 2.1219854 -1.0621074 0.15522412 -515.71106 0 80700 -515.71106 -515.71106 -0.069260137 -0.074139866 0.053123126 -0.18676367 -515.71106 0 80800 -515.71106 -515.71106 -0.0025730482 -0.0041176346 -0.0043748712 0.00077336111 -515.71106 0 80829 -515.71106 -515.71106 0.0031702274 -0.0018424816 -0.0034487393 0.014801903 -515.71106 0 Loop time of 0.65534 on 1 procs for 566 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 = -515.698776116 -515.71106427 -515.71106427 Force two-norm initial, final = 1.60887 1.32708e-05 Force max component initial, final = 1.5365 1.17198e-05 Final line search alpha, max atom move = 1 1.17198e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51464 | 0.51464 | 0.51464 | 0.0 | 78.53 Neigh | 0.066257 | 0.066257 | 0.066257 | 0.0 | 10.11 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.05259 | | | 8.02 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80829 -515.83519 -515.83519 -764.22097 -476.02282 -66.029516 -1750.6106 -515.83519 0 80900 -515.84438 -515.84438 -38.735262 -171.62675 57.066505 -1.6455422 -515.84438 0 81000 -515.84457 -515.84457 0.49445201 2.0965999 0.65803685 -1.2712808 -515.84457 0 81100 -515.84458 -515.84458 2.6528455 1.7985911 3.83877 2.3211754 -515.84458 0 81200 -515.84458 -515.84458 0.055950475 0.027786572 0.082106154 0.0579587 -515.84458 0 81300 -515.84458 -515.84458 0.00017819883 0.00030157967 4.7540903e-05 0.00018547592 -515.84458 0 81400 -515.84458 -515.84458 5.9324194e-07 -1.0199949e-06 1.9889913e-06 8.1072941e-07 -515.84458 0 81500 -515.84458 -515.84458 1.3840804e-08 6.7421696e-08 -6.7139799e-10 -2.5227885e-08 -515.84458 0 81546 -515.84458 -515.84458 -4.9562179e-10 7.3199217e-09 -4.313091e-09 -4.4936961e-09 -515.84458 0 Loop time of 0.695281 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835190578 -515.844576645 -515.844576645 Force two-norm initial, final = 1.48837 9.01636e-12 Force max component initial, final = 1.38499 5.78775e-12 Final line search alpha, max atom move = 1 5.78775e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57547 | 0.57547 | 0.57547 | 0.0 | 82.77 Neigh | 0.036517 | 0.036517 | 0.036517 | 0.0 | 5.25 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 3.14 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06058 | | | 8.71 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 81546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81546 -515.95571 -515.95571 -607.85887 -513.92259 61.948384 -1371.6024 -515.95571 0 81600 -515.96115 -515.96115 111.6087 298.93747 86.711353 -50.822729 -515.96115 0 81700 -515.96136 -515.96136 -2.6817112 -3.175078 0.8785691 -5.7486245 -515.96136 0 81800 -515.96136 -515.96136 -1.8428974 -3.3403536 -3.1414897 0.95315116 -515.96136 0 81900 -515.96136 -515.96136 0.14706393 0.14914249 0.19746994 0.094579362 -515.96136 0 82000 -515.96136 -515.96136 -0.089032615 -0.39645442 -0.25255077 0.38190734 -515.96136 0 82100 -515.96136 -515.96136 -0.35945685 -0.50134725 -0.48650321 -0.09052008 -515.96136 0 82200 -515.96136 -515.96136 -0.035856649 -0.086266332 -0.17327254 0.15196893 -515.96136 0 82300 -515.96136 -515.96136 -0.17732146 -0.27524312 -0.060333835 -0.19638743 -515.96136 0 82368 -515.96136 -515.96136 -0.12930865 -0.13923312 -0.16763023 -0.081062586 -515.96136 0 Loop time of 0.960969 on 1 procs for 822 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 = -515.955711699 -515.961361127 -515.961361127 Force two-norm initial, final = 1.20294 0.000184438 Force max component initial, final = 1.08451 0.000132475 Final line search alpha, max atom move = 1 0.000132475 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80221 | 0.80221 | 0.80221 | 0.0 | 83.48 Neigh | 0.044206 | 0.044206 | 0.044206 | 0.0 | 4.60 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.59 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.08868 | | | 9.23 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: 19576 ave 19576 max 19576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19576 Ave neighs/atom = 168.759 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 : 82368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82368 -516.04571 -516.04571 -405.68683 -509.40357 229.61742 -937.27433 -516.04571 0 82400 -516.0481 -516.0481 92.606469 -47.917772 227.24461 98.492563 -516.0481 0 82500 -516.04833 -516.04833 1.6047796 3.1443284 -4.4264425 6.0964529 -516.04833 0 82600 -516.04833 -516.04833 -0.89140175 -0.99386656 -0.48978859 -1.1905501 -516.04833 0 82700 -516.04833 -516.04833 -0.17439003 -0.14513757 0.11581768 -0.49385021 -516.04833 0 82800 -516.04833 -516.04833 0.19019311 0.25803096 0.14569197 0.1668564 -516.04833 0 82900 -516.04833 -516.04833 0.059903676 0.16277541 -0.015476153 0.032411768 -516.04833 0 83000 -516.04833 -516.04833 0.11876256 0.024127003 0.21235088 0.1198098 -516.04833 0 83083 -516.04833 -516.04833 -0.0018418579 0.024059104 0.037461438 -0.067046116 -516.04833 0 Loop time of 0.874854 on 1 procs for 715 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 = -516.04570697 -516.048332984 -516.048332984 Force two-norm initial, final = 0.891733 6.81061e-05 Force max component initial, final = 0.740789 5.29936e-05 Final line search alpha, max atom move = 1 5.29936e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75317 | 0.75317 | 0.75317 | 0.0 | 86.09 Neigh | 0.02421 | 0.02421 | 0.02421 | 0.0 | 2.77 Comm | 0.036731 | 0.036731 | 0.036731 | 0.0 | 4.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.08 Other | | 0.0599 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 83083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83083 -516.09705 -516.09705 -222.18986 -524.7279 370.03536 -511.87705 -516.09705 0 83100 -516.09777 -516.09777 14.158471 12.656757 14.635165 15.183492 -516.09777 0 83200 -516.09788 -516.09788 2.0922194 0.21368452 -1.2644737 7.3274475 -516.09788 0 83300 -516.09789 -516.09789 -0.36929055 1.3066914 -0.16648928 -2.2480738 -516.09789 0 83400 -516.09789 -516.09789 -0.0658627 -0.93466763 -0.29518956 1.0322691 -516.09789 0 83500 -516.09789 -516.09789 -0.14446225 -0.18150187 -0.092395822 -0.15948906 -516.09789 0 83560 -516.09789 -516.09789 0.0037946895 -0.032279491 -0.002253853 0.045917412 -516.09789 0 Loop time of 0.476154 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 = -516.097052335 -516.097886563 -516.097886563 Force two-norm initial, final = 0.660928 4.47123e-05 Force max component initial, final = 0.414623 3.62836e-05 Final line search alpha, max atom move = 1 3.62836e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39588 | 0.39588 | 0.39588 | 0.0 | 83.14 Neigh | 0.022991 | 0.022991 | 0.022991 | 0.0 | 4.83 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 3.09 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.04197 | | | 8.81 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 83560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83560 -516.10907 -516.10907 -63.138202 -532.46399 466.0057 -122.95631 -516.10907 0 83600 -516.1092 -516.1092 -0.24574224 2.0877809 -4.4233321 1.5983244 -516.1092 0 83700 -516.10921 -516.10921 -1.29662 0.11418907 -1.9114736 -2.0925755 -516.10921 0 83800 -516.10921 -516.10921 -0.2333957 -0.22197876 -0.13503192 -0.34317643 -516.10921 0 83900 -516.10921 -516.10921 -0.15056564 -0.29455119 -0.038827805 -0.11831793 -516.10921 0 84000 -516.10921 -516.10921 -0.0018990314 -0.0017548454 -0.0019073493 -0.0020348995 -516.10921 0 84065 -516.10921 -516.10921 0.0001291268 0.00017405615 0.00019066167 2.2662576e-05 -516.10921 0 Loop time of 0.877492 on 1 procs for 505 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 = -516.109065861 -516.109207261 -516.109207261 Force two-norm initial, final = 0.568212 2.05013e-07 Force max component initial, final = 0.420682 1.50592e-07 Final line search alpha, max atom move = 1 1.50592e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78418 | 0.78418 | 0.78418 | 0.0 | 89.37 Neigh | 0.0059593 | 0.0059593 | 0.0059593 | 0.0 | 0.68 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.061 | | | 6.95 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 = 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 : 84065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84065 -516.08082 -516.08082 123.13528 38.938981 43.397135 287.06973 -516.08082 0 84100 -516.08104 -516.08104 2.307984 18.292161 -8.7740037 -2.5942053 -516.08104 0 84200 -516.08106 -516.08106 0.86694533 1.3486943 -0.13911491 1.3912566 -516.08106 0 84300 -516.08106 -516.08106 -0.25378242 0.014225926 -0.76162193 -0.013951272 -516.08106 0 84400 -516.08106 -516.08106 -0.0038432473 -0.037205368 0.026308143 -0.0006325175 -516.08106 0 84500 -516.08106 -516.08106 0.0027754263 -0.01247163 0.0047066639 0.016091245 -516.08106 0 84600 -516.08106 -516.08106 3.4774831e-05 2.6384991e-05 5.6576839e-05 2.1362662e-05 -516.08106 0 84669 -516.08106 -516.08106 -4.1273831e-06 2.3580847e-06 -1.1976573e-06 -1.3542577e-05 -516.08106 0 Loop time of 0.597037 on 1 procs for 604 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.080819048 -516.081057199 -516.081057199 Force two-norm initial, final = 0.242198 1.09337e-08 Force max component initial, final = 0.226796 1.0699e-08 Final line search alpha, max atom move = 1 1.0699e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50814 | 0.50814 | 0.50814 | 0.0 | 85.11 Neigh | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.86 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 2.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.05336 | | | 8.94 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 = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84669 -516.0539 -516.0539 88.294332 -474.18697 481.62983 257.44013 -516.0539 0 84700 -516.05417 -516.05417 -1.7090424 -0.01776244 -0.63512431 -4.4742405 -516.05417 0 84800 -516.05418 -516.05418 -1.4672658 -0.9931606 -2.9706519 -0.43798482 -516.05418 0 84900 -516.05418 -516.05418 0.064094039 0.41192785 -0.45898308 0.23933734 -516.05418 0 85000 -516.05418 -516.05418 0.13369041 0.292016 -0.017469843 0.12652507 -516.05418 0 85100 -516.05418 -516.05418 0.00063738987 0.00037864197 0.00086242778 0.00067109986 -516.05418 0 85200 -516.05418 -516.05418 7.1414586e-07 -1.2440299e-05 1.1633188e-05 2.9495485e-06 -516.05418 0 85212 -516.05418 -516.05418 1.2311435e-06 -6.6944262e-07 1.7641877e-08 4.3452311e-06 -516.05418 0 Loop time of 0.845841 on 1 procs for 543 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 = -516.053901534 -516.054184703 -516.054184703 Force two-norm initial, final = 0.57509 3.5341e-09 Force max component initial, final = 0.380533 3.43303e-09 Final line search alpha, max atom move = 1 3.43303e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72717 | 0.72717 | 0.72717 | 0.0 | 85.97 Neigh | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 0.97 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 1.71 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.0953 | | | 11.27 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: 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 : 85212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85212 -516.00446 -516.00446 240.6798 -317.4107 504.85485 534.59526 -516.00446 0 85300 -516.00533 -516.00533 -17.202248 -21.950097 -2.9719444 -26.684702 -516.00533 0 85400 -516.00533 -516.00533 -0.005033727 -0.054801901 0.03668419 0.0030165299 -516.00533 0 85489 -516.00533 -516.00533 0.082539879 0.11127452 0.088957451 0.047387663 -516.00533 0 Loop time of 0.297255 on 1 procs for 277 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00445542 -516.005334109 -516.005334109 Force two-norm initial, final = 0.646263 0.000120906 Force max component initial, final = 0.422403 8.79519e-05 Final line search alpha, max atom move = 1 8.79519e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23901 | 0.23901 | 0.23901 | 0.0 | 80.41 Neigh | 0.022691 | 0.022691 | 0.022691 | 0.0 | 7.63 Comm | 0.0095308 | 0.0095308 | 0.0095308 | 0.0 | 3.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.10 Other | | 0.02568 | | | 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: 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 = 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 : 85489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85489 -515.94558 -515.94558 402.8578 -44.709975 500.70256 752.58081 -515.94558 0 85500 -515.94683 -515.94683 -39.572145 -24.040069 -62.622325 -32.054042 -515.94683 0 85600 -515.94721 -515.94721 -2.0696448 2.7832036 -5.6163585 -3.3757794 -515.94721 0 85700 -515.94721 -515.94721 -0.77058143 -1.4242316 0.65483881 -1.5423515 -515.94721 0 85800 -515.94721 -515.94721 0.017876463 0.046247037 0.0011608044 0.0062215473 -515.94721 0 85900 -515.94721 -515.94721 0.00027922399 -0.056295187 0.030158874 0.026973986 -515.94721 0 85951 -515.94721 -515.94721 -2.2473539e-05 -2.1483104e-05 -1.62905e-05 -2.9647012e-05 -515.94721 0 Loop time of 0.462971 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.945577959 -515.947208826 -515.947208826 Force two-norm initial, final = 0.73741 1.29374e-07 Force max component initial, final = 0.594727 2.87704e-08 Final line search alpha, max atom move = 1 2.87704e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38012 | 0.38012 | 0.38012 | 0.0 | 82.10 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 5.99 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 3.14 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.04009 | | | 8.66 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: 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 = 59 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 : 85951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85951 -515.89083 -515.89083 532.23341 241.78372 464.28139 890.63513 -515.89083 0 86000 -515.89291 -515.89291 19.280806 -89.551178 146.46155 0.93205041 -515.89291 0 86100 -515.89305 -515.89305 2.364436 2.1015849 2.3279306 2.6637923 -515.89305 0 86200 -515.89306 -515.89306 0.65846127 1.4733432 0.99273286 -0.49069221 -515.89306 0 86300 -515.89306 -515.89306 0.042206743 0.029412991 0.069899739 0.027307501 -515.89306 0 86400 -515.89306 -515.89306 -0.00010629642 -0.00033766762 -0.00049153666 0.00051031501 -515.89306 0 86452 -515.89306 -515.89306 0.00083543566 -0.00028862993 0.0018062966 0.00098864034 -515.89306 0 Loop time of 0.500874 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890826855 -515.893056282 -515.893056282 Force two-norm initial, final = 0.841507 1.64662e-06 Force max component initial, final = 0.704002 1.42824e-06 Final line search alpha, max atom move = 1 1.42824e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41281 | 0.41281 | 0.41281 | 0.0 | 82.42 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 5.52 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.13 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.04411 | | | 8.81 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 = 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 : 86452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86452 -515.84873 -515.84873 483.03204 199.76349 371.11903 878.21361 -515.84873 0 86500 -515.85067 -515.85067 7.6196814 8.7984579 -23.770169 37.830756 -515.85067 0 86600 -515.85076 -515.85076 16.428548 28.174583 19.210713 1.9003482 -515.85076 0 86700 -515.85076 -515.85076 1.0828582 0.37928839 1.833943 1.0353432 -515.85076 0 86800 -515.85076 -515.85076 1.0574835 0.4992932 1.3227844 1.350373 -515.85076 0 86900 -515.85076 -515.85076 0.022342222 0.024796131 0.028665021 0.013565515 -515.85076 0 86952 -515.85076 -515.85076 0.00075368386 0.0013266935 0.0002749917 0.00065936641 -515.85076 0 Loop time of 0.546797 on 1 procs for 500 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 = -515.848732942 -515.85075761 -515.85075761 Force two-norm initial, final = 0.791628 1.68922e-06 Force max component initial, final = 0.694424 1.04935e-06 Final line search alpha, max atom move = 1 1.04935e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 82.64 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 4.33 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 5.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.04302 | | | 7.87 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: 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 = 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 : 86952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86952 -515.81768 -515.81768 313.02444 -92.581052 260.96527 770.6891 -515.81768 0 87000 -515.81895 -515.81895 25.221326 30.961644 60.304451 -15.602115 -515.81895 0 87100 -515.81904 -515.81904 -0.74642689 -2.7252397 0.77171954 -0.28576055 -515.81904 0 87200 -515.81904 -515.81904 -0.3753722 0.36183852 -0.71274872 -0.77520639 -515.81904 0 87300 -515.81904 -515.81904 0.45304558 0.70412518 0.20614434 0.44886721 -515.81904 0 87400 -515.81904 -515.81904 0.091776473 0.075890614 0.0061552887 0.19328352 -515.81904 0 87442 -515.81904 -515.81904 -0.0030103626 -0.0051950729 -0.004183526 0.00034751097 -515.81904 0 Loop time of 0.600841 on 1 procs for 490 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 = -515.817678136 -515.819043675 -515.819043675 Force two-norm initial, final = 0.661517 7.33205e-06 Force max component initial, final = 0.6096 4.11042e-06 Final line search alpha, max atom move = 1 4.11042e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46834 | 0.46834 | 0.46834 | 0.0 | 77.95 Neigh | 0.039716 | 0.039716 | 0.039716 | 0.0 | 6.61 Comm | 0.016293 | 0.016293 | 0.016293 | 0.0 | 2.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.07589 | | | 12.63 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: 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 = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87442 -515.79483 -515.79483 245.49884 -147.27471 175.31641 708.45481 -515.79483 0 87500 -515.7958 -515.7958 -11.835594 -45.978224 16.001865 -5.5304224 -515.7958 0 87600 -515.79586 -515.79586 -3.6672103 -4.7893619 -5.3130329 -0.89923625 -515.79586 0 87700 -515.79586 -515.79586 0.12168323 -0.016212846 0.42062884 -0.039366286 -515.79586 0 87800 -515.79586 -515.79586 -0.18232758 -0.052389515 -0.0075130872 -0.48708015 -515.79586 0 87893 -515.79586 -515.79586 0.00013878483 0.00012658502 0.0022683136 -0.0019785442 -515.79586 0 Loop time of 0.504109 on 1 procs for 451 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 = -515.794830577 -515.795860581 -515.795860581 Force two-norm initial, final = 0.597246 2.39329e-06 Force max component initial, final = 0.560503 1.79499e-06 Final line search alpha, max atom move = 1 1.79499e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 83.88 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 5.07 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 2.86 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.0408 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 87893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87893 -515.78198 -515.78198 255.77119 -16.668967 106.06764 677.9149 -515.78198 0 87900 -515.78235 -515.78235 -44.790644 -53.805893 -73.636679 -6.9293597 -515.78235 0 88000 -515.78278 -515.78278 18.546354 32.338778 4.3354871 18.964796 -515.78278 0 88100 -515.78278 -515.78278 -0.17235808 -0.018863187 -0.25633948 -0.24187156 -515.78278 0 88200 -515.78278 -515.78278 -0.0041204071 -0.0041188517 -0.0016476301 -0.0065947396 -515.78278 0 88255 -515.78278 -515.78278 -0.00012972672 0.0027216541 0.0049368035 -0.0080476377 -515.78278 0 Loop time of 0.387042 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7819776 -515.782778253 -515.782778253 Force two-norm initial, final = 0.548208 1.00354e-05 Force max component initial, final = 0.536448 6.36769e-06 Final line search alpha, max atom move = 1 6.36769e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31082 | 0.31082 | 0.31082 | 0.0 | 80.31 Neigh | 0.030023 | 0.030023 | 0.030023 | 0.0 | 7.76 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 3.24 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.0332 | | | 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: 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 = 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 : 88255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88255 -515.78025 -515.78025 250.84018 109.30966 33.958289 609.25257 -515.78025 0 88300 -515.78078 -515.78078 -12.54515 26.725199 -96.035479 31.67483 -515.78078 0 88400 -515.78086 -515.78086 -0.90270741 -2.8746773 0.71830557 -0.55175045 -515.78086 0 88500 -515.78086 -515.78086 -1.5588984 -3.7909309 0.72091905 -1.6066834 -515.78086 0 88600 -515.78086 -515.78086 -0.50916934 -1.2896554 -0.23744002 -0.00041261149 -515.78086 0 88700 -515.78086 -515.78086 -0.050493265 0.0068980823 -0.074806472 -0.083571406 -515.78086 0 88730 -515.78086 -515.78086 -0.01206829 0.01721398 -0.041329163 -0.012089686 -515.78086 0 Loop time of 0.476836 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 = -515.780251313 -515.780859739 -515.780859739 Force two-norm initial, final = 0.493581 3.7464e-05 Force max component initial, final = 0.482205 3.27204e-05 Final line search alpha, max atom move = 1 3.27204e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 84.07 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 4.12 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 2.99 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.11 Other | | 0.04139 | | | 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: 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 = 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 : 88730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88730 -515.78903 -515.78903 221.29487 224.30228 -34.120703 473.70302 -515.78903 0 88800 -515.78935 -515.78935 -30.586039 0.084381875 -14.995514 -76.846985 -515.78935 0 88900 -515.78937 -515.78937 -2.5481455 -1.9907172 -1.9699358 -3.6837836 -515.78937 0 89000 -515.78937 -515.78937 -0.35142714 -0.63943677 -0.11220444 -0.30264021 -515.78937 0 89100 -515.78937 -515.78937 0.0028512802 0.0028896872 0.0029947177 0.0026694358 -515.78937 0 89163 -515.78937 -515.78937 -9.0647391e-05 -0.00012394745 -7.8604283e-05 -6.9390436e-05 -515.78937 0 Loop time of 0.446667 on 1 procs for 433 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789034437 -515.789371201 -515.789371201 Force two-norm initial, final = 0.418157 1.29177e-07 Force max component initial, final = 0.375003 9.81315e-08 Final line search alpha, max atom move = 1 9.81315e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37451 | 0.37451 | 0.37451 | 0.0 | 83.85 Neigh | 0.018751 | 0.018751 | 0.018751 | 0.0 | 4.20 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 3.01 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03947 | | | 8.84 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: 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 = 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 : 89163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89163 -515.80568 -515.80568 118.98283 246.68239 -117.51955 227.78564 -515.80568 0 89200 -515.80581 -515.80581 4.8955807 1.8554414 2.1980802 10.633221 -515.80581 0 89300 -515.80582 -515.80582 0.051925006 0.41648679 0.50478206 -0.76549382 -515.80582 0 89400 -515.80582 -515.80582 0.073024267 0.054228942 0.054717089 0.11012677 -515.80582 0 89500 -515.80582 -515.80582 -0.050610275 -0.020558881 -0.047895256 -0.083376689 -515.80582 0 89600 -515.80582 -515.80582 -0.0009561058 -0.00082533163 -0.00074130338 -0.0013016824 -515.80582 0 89665 -515.80582 -515.80582 2.941652e-05 -1.7937997e-05 1.6017708e-05 9.016985e-05 -515.80582 0 Loop time of 0.634979 on 1 procs for 502 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 = -515.805679449 -515.805817066 -515.805817066 Force two-norm initial, final = 0.287479 7.96593e-08 Force max component initial, final = 0.195318 7.13943e-08 Final line search alpha, max atom move = 1 7.13943e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54304 | 0.54304 | 0.54304 | 0.0 | 85.52 Neigh | 0.010582 | 0.010582 | 0.010582 | 0.0 | 1.67 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.39 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.06546 | | | 10.31 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 = 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 : 89665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89665 -515.8293 -515.8293 -113.30622 -17.37814 -216.62469 -105.91584 -515.8293 0 89700 -515.82967 -515.82967 3.8958774 2.0881119 5.8421054 3.757415 -515.82967 0 89800 -515.82967 -515.82967 0.19083101 0.51481806 -0.11760521 0.17528018 -515.82967 0 89900 -515.82967 -515.82967 0.096650511 0.023991234 0.29804706 -0.032086765 -515.82967 0 90000 -515.82967 -515.82967 0.00072321271 9.7591451e-05 0.002199478 -0.00012743134 -515.82967 0 90033 -515.82967 -515.82967 -0.00028746305 -0.00019100236 -0.00021694371 -0.00045444307 -515.82967 0 Loop time of 0.351809 on 1 procs for 368 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 = -515.829301067 -515.829674972 -515.829674972 Force two-norm initial, final = 0.217541 6.72622e-07 Force max component initial, final = 0.171531 3.59825e-07 Final line search alpha, max atom move = 1 3.59825e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30072 | 0.30072 | 0.30072 | 0.0 | 85.48 Neigh | 0.0045028 | 0.0045028 | 0.0045028 | 0.0 | 1.28 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 4.48 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.10 Other | | 0.03039 | | | 8.64 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: 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 = 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 : 90033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90033 -515.86254 -515.86254 -332.53101 -297.38726 -314.9141 -385.29167 -515.86254 0 90100 -515.86352 -515.86352 -12.073548 -34.901107 7.7317733 -9.0513093 -515.86352 0 90200 -515.86352 -515.86352 0.77932656 1.4080001 0.74518327 0.18479635 -515.86352 0 90297 -515.86352 -515.86352 -0.021743993 -0.033149584 -0.015078633 -0.017003761 -515.86352 0 Loop time of 0.263348 on 1 procs for 264 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 = -515.862538909 -515.863523598 -515.863523598 Force two-norm initial, final = 0.482367 4.52556e-05 Force max component initial, final = 0.305061 2.62432e-05 Final line search alpha, max atom move = 1 2.62432e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21663 | 0.21663 | 0.21663 | 0.0 | 82.26 Neigh | 0.015417 | 0.015417 | 0.015417 | 0.0 | 5.85 Comm | 0.008323 | 0.008323 | 0.008323 | 0.0 | 3.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.10 Other | | 0.02269 | | | 8.61 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 = 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 : 90297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90297 -515.90415 -515.90415 -349.66004 -202.19683 -361.35031 -485.43298 -515.90415 0 90300 -515.90453 -515.90453 530.48361 -81.992816 950.09808 723.34556 -515.90453 0 90400 -515.90527 -515.90527 -3.9928219 -5.4631655 -2.5673307 -3.9479695 -515.90527 0 90500 -515.90528 -515.90528 -0.54037451 -0.39194006 0.054780511 -1.283964 -515.90528 0 90600 -515.90528 -515.90528 -0.33754712 -0.68302139 -0.55179762 0.22217763 -515.90528 0 90700 -515.90528 -515.90528 -0.29466391 -0.28204482 -0.37055124 -0.23139566 -515.90528 0 90800 -515.90528 -515.90528 -0.03588292 -0.032844628 -0.052181021 -0.02262311 -515.90528 0 90900 -515.90528 -515.90528 0.00049894661 0.00074094996 0.00068886788 6.7021992e-05 -515.90528 0 90946 -515.90528 -515.90528 -0.00011521906 0.00074722733 -0.00036114717 -0.00073173735 -515.90528 0 Loop time of 0.948673 on 1 procs for 649 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904149616 -515.905275926 -515.905275926 Force two-norm initial, final = 0.527621 1.25584e-06 Force max component initial, final = 0.384262 5.91373e-07 Final line search alpha, max atom move = 1 5.91373e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81285 | 0.81285 | 0.81285 | 0.0 | 85.68 Neigh | 0.025222 | 0.025222 | 0.025222 | 0.0 | 2.66 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.94 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09147 | | | 9.64 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: 19494 ave 19494 max 19494 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 : 90946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90946 -515.94426 -515.94426 -244.81709 68.285544 -368.53858 -434.19825 -515.94426 0 91000 -515.94498 -515.94498 -13.507024 -7.9235855 -8.1929218 -24.404566 -515.94498 0 91100 -515.94501 -515.94501 -1.8530889 -1.8908751 -4.5632634 0.89487167 -515.94501 0 91200 -515.94501 -515.94501 -0.23578781 -0.31857434 0.60518764 -0.99397674 -515.94501 0 91300 -515.94501 -515.94501 -0.026549443 -0.023773464 -0.03353966 -0.022335204 -515.94501 0 91362 -515.94501 -515.94501 -0.0027638111 -0.0014686342 -0.013777302 0.0069545033 -515.94501 0 Loop time of 0.572675 on 1 procs for 416 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 = -515.944256629 -515.945009263 -515.945009263 Force two-norm initial, final = 0.470008 3.23178e-05 Force max component initial, final = 0.343621 1.09028e-05 Final line search alpha, max atom move = 1 1.09028e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50328 | 0.50328 | 0.50328 | 0.0 | 87.88 Neigh | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.59 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 2.24 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.07 Other | | 0.03553 | | | 6.20 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: 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 = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91362 -515.97083 -515.97083 -114.33493 277.18785 -356.23474 -263.95789 -515.97083 0 91400 -515.97109 -515.97109 11.059697 0.39321994 20.217142 12.568728 -515.97109 0 91500 -515.97111 -515.97111 -1.324518 -0.31534144 4.0755223 -7.7337349 -515.97111 0 91600 -515.97111 -515.97111 -0.043364869 0.32233072 -1.2675761 0.81515076 -515.97111 0 91700 -515.97111 -515.97111 0.61375328 0.5623968 0.86097849 0.41788455 -515.97111 0 91800 -515.97111 -515.97111 0.47938156 0.58264486 0.27578547 0.57971434 -515.97111 0 91900 -515.97111 -515.97111 0.010878994 0.025360066 -0.0021129984 0.0093899155 -515.97111 0 92000 -515.97111 -515.97111 0.0020221261 0.0049893094 -0.0023069675 0.0033840363 -515.97111 0 92072 -515.97111 -515.97111 0.0057820775 0.0032805538 0.0025654486 0.01150023 -515.97111 0 Loop time of 1.50118 on 1 procs for 710 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 = -515.970834699 -515.971112974 -515.971112974 Force two-norm initial, final = 0.419531 1.06658e-05 Force max component initial, final = 0.281876 9.09986e-06 Final line search alpha, max atom move = 1 9.09986e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 85.53 Neigh | 0.060345 | 0.060345 | 0.060345 | 0.0 | 4.02 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 2.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.05 Other | | 0.1213 | | | 8.08 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: 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 = 62 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92072 -515.97422 -515.97422 31.464917 402.44816 -308.73552 0.68210228 -515.97422 0 92100 -515.97427 -515.97427 -0.015042789 -0.022810381 -0.017097418 -0.0052205678 -515.97427 0 92120 -515.97427 -515.97427 -0.0090064789 -0.026221679 -0.0085922848 0.0077945273 -515.97427 0 Loop time of 0.0520759 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.974218953 -515.974269622 -515.974269622 Force two-norm initial, final = 0.401327 2.6424e-05 Force max component initial, final = 0.318422 2.07433e-05 Final line search alpha, max atom move = 1 2.07433e-05 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045485 | 0.045485 | 0.045485 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 2.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.12 Other | | 0.005023 | | | 9.65 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: 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 : 92120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92120 -515.94854 -515.94854 175.31209 457.11078 -227.62906 296.45456 -515.94854 0 92200 -515.94889 -515.94889 19.347687 13.044834 32.140887 12.857341 -515.94889 0 92300 -515.94889 -515.94889 -0.093987729 1.2744727 -0.77514948 -0.78128636 -515.94889 0 92400 -515.94889 -515.94889 0.66515926 1.0313358 1.26598 -0.30183807 -515.94889 0 92500 -515.94889 -515.94889 0.0425407 -0.077603566 -0.18559635 0.39082202 -515.94889 0 92600 -515.94889 -515.94889 0.0050862519 0.0096803798 -0.0011837453 0.0067621213 -515.94889 0 92632 -515.94889 -515.94889 0.00010032374 7.7561607e-05 -0.00012101701 0.00034442663 -515.94889 0 Loop time of 0.634387 on 1 procs for 512 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 = -515.948537037 -515.948891876 -515.948891876 Force two-norm initial, final = 0.474149 1.05872e-06 Force max component initial, final = 0.361678 2.72524e-07 Final line search alpha, max atom move = 1 2.72524e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52045 | 0.52045 | 0.52045 | 0.0 | 82.04 Neigh | 0.022167 | 0.022167 | 0.022167 | 0.0 | 3.49 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.09 Other | | 0.0752 | | | 11.85 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: 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 = 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 : 92632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92632 -515.89291 -515.89291 288.62246 454.40412 -126.0476 537.51087 -515.89291 0 92700 -515.89419 -515.89419 -5.0277858 -8.7142239 -36.725316 30.356183 -515.89419 0 92800 -515.8942 -515.8942 1.5959602 4.0755608 -0.74616506 1.4584847 -515.8942 0 92900 -515.8942 -515.8942 0.72606698 1.1747677 -0.047937363 1.0513706 -515.8942 0 93000 -515.8942 -515.8942 0.71525738 0.10737073 1.2886045 0.74979686 -515.8942 0 93100 -515.8942 -515.8942 0.028625304 0.026189443 -0.062751789 0.12243826 -515.8942 0 93183 -515.8942 -515.8942 -8.8954086e-05 -2.8144268e-05 -7.8533981e-05 -0.00016018401 -515.8942 0 Loop time of 0.625441 on 1 procs for 551 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 = -515.892911475 -515.89419841 -515.89419841 Force two-norm initial, final = 0.588931 2.62925e-07 Force max component initial, final = 0.425335 1.26759e-07 Final line search alpha, max atom move = 1 1.26759e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52759 | 0.52759 | 0.52759 | 0.0 | 84.36 Neigh | 0.032155 | 0.032155 | 0.032155 | 0.0 | 5.14 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 2.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.04859 | | | 7.77 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: 19518 ave 19518 max 19518 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 : 93183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93183 -515.81137 -515.81137 366.08823 401.61929 -35.486783 732.13219 -515.81137 0 93200 -515.81372 -515.81372 69.645067 135.04367 56.254235 17.637299 -515.81372 0 93300 -515.81413 -515.81413 0.74146429 -0.40919934 2.07573 0.55786223 -515.81413 0 93400 -515.81413 -515.81413 0.64010723 -2.4709703 4.129273 0.26201897 -515.81413 0 93500 -515.81413 -515.81413 -0.42608305 -0.17828467 -0.46141563 -0.63854885 -515.81413 0 93600 -515.81413 -515.81413 -0.0038810591 -0.010368074 -0.01460506 0.013329957 -515.81413 0 93700 -515.81413 -515.81413 -8.468812e-07 1.4200889e-05 -5.6328886e-06 -1.1108644e-05 -515.81413 0 93740 -515.81413 -515.81413 -7.8987721e-08 1.8881391e-08 8.1921776e-08 -3.3776633e-07 -515.81413 0 Loop time of 0.563962 on 1 procs for 557 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 = -515.811366917 -515.814133488 -515.814133488 Force two-norm initial, final = 0.703665 4.72056e-10 Force max component initial, final = 0.57946 2.67343e-10 Final line search alpha, max atom move = 1 2.67343e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46958 | 0.46958 | 0.46958 | 0.0 | 83.26 Neigh | 0.026492 | 0.026492 | 0.026492 | 0.0 | 4.70 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.10 Other | | 0.04994 | | | 8.86 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 = 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 : 93740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93740 -515.71039 -515.71039 410.35909 289.9824 28.395557 912.69932 -515.71039 0 93800 -515.71453 -515.71453 8.9895713 45.064464 -10.339567 -7.7561833 -515.71453 0 93900 -515.71463 -515.71463 6.1059759 0.87200958 6.2537832 11.192135 -515.71463 0 94000 -515.71464 -515.71464 -0.83799274 -0.56156425 -0.48895064 -1.4634633 -515.71464 0 94100 -515.71464 -515.71464 -0.11954575 -0.25706573 0.082681807 -0.18425334 -515.71464 0 94200 -515.71464 -515.71464 0.00081101505 -5.4613062e-05 0.0014857889 0.0010018693 -515.71464 0 94269 -515.71464 -515.71464 -0.0024826994 -0.0047853005 -0.0010873956 -0.0015754021 -515.71464 0 Loop time of 0.599146 on 1 procs for 529 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 = -515.710387322 -515.714638139 -515.714638139 Force two-norm initial, final = 0.815188 4.15178e-06 Force max component initial, final = 0.722593 3.78984e-06 Final line search alpha, max atom move = 1 3.78984e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46348 | 0.46348 | 0.46348 | 0.0 | 77.36 Neigh | 0.066019 | 0.066019 | 0.066019 | 0.0 | 11.02 Comm | 0.024309 | 0.024309 | 0.024309 | 0.0 | 4.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.04468 | | | 7.46 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 = 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 : 94269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94269 -515.59579 -515.59579 410.57984 135.56828 57.443855 1038.7274 -515.59579 0 94300 -515.601 -515.601 -3.2385984 37.010015 -17.15632 -29.56949 -515.601 0 94400 -515.60139 -515.60139 21.828021 10.435478 32.757753 22.290832 -515.60139 0 94500 -515.6014 -515.6014 0.7491805 -0.54407705 1.5139599 1.2776586 -515.6014 0 94600 -515.6014 -515.6014 -0.06891523 0.014894927 -0.14152242 -0.080118198 -515.6014 0 94694 -515.6014 -515.6014 -0.010355473 -0.042899584 0.01537164 -0.0035384761 -515.6014 0 Loop time of 0.558933 on 1 procs for 425 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 = -515.595791591 -515.601396848 -515.601396848 Force two-norm initial, final = 0.896899 3.62811e-05 Force max component initial, final = 0.822652 3.39911e-05 Final line search alpha, max atom move = 1 3.39911e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44907 | 0.44907 | 0.44907 | 0.0 | 80.34 Neigh | 0.030756 | 0.030756 | 0.030756 | 0.0 | 5.50 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 4.63 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.05267 | | | 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: 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 : 94694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94694 -515.47474 -515.47474 405.72394 1.2451417 93.561624 1122.3651 -515.47474 0 94700 -515.47907 -515.47907 9.0051499 31.840382 73.421442 -78.246374 -515.47907 0 94800 -515.48118 -515.48118 -49.810426 -77.93418 -41.240486 -30.256611 -515.48118 0 94900 -515.48122 -515.48122 -5.3832657 -10.419861 -5.6473516 -0.082584697 -515.48122 0 95000 -515.48122 -515.48122 -1.4477727 0.36662318 -4.6664409 -0.043500371 -515.48122 0 95100 -515.48122 -515.48122 -0.15545374 -0.72427916 0.14283142 0.11508651 -515.48122 0 95152 -515.48122 -515.48122 0.0014467507 0.041105282 -0.0050870336 -0.031677996 -515.48122 0 Loop time of 0.695784 on 1 procs for 458 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 = -515.474735227 -515.481219664 -515.481219664 Force two-norm initial, final = 0.961727 4.53992e-05 Force max component initial, final = 0.88924 3.25849e-05 Final line search alpha, max atom move = 1 3.25849e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55809 | 0.55809 | 0.55809 | 0.0 | 80.21 Neigh | 0.067115 | 0.067115 | 0.067115 | 0.0 | 9.65 Comm | 0.028781 | 0.028781 | 0.028781 | 0.0 | 4.14 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.04123 | | | 5.93 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: 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 = 109 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95152 -515.35142 -515.35142 323.33579 -206.50697 61.170822 1115.3435 -515.35142 0 95200 -515.35755 -515.35755 -16.22073 -37.059581 2.4147239 -14.017333 -515.35755 0 95300 -515.35777 -515.35777 -6.1539075 -10.084237 -2.3965578 -5.9809277 -515.35777 0 95400 -515.35779 -515.35779 2.3406119 2.015585 3.0472458 1.9590049 -515.35779 0 95500 -515.35779 -515.35779 -0.36907975 -0.55059571 -0.32081113 -0.23583241 -515.35779 0 95600 -515.35779 -515.35779 -0.12936386 0.16027613 -0.015769929 -0.53259779 -515.35779 0 95700 -515.35779 -515.35779 -0.017466027 0.018626269 -0.12412245 0.053098099 -515.35779 0 95800 -515.35779 -515.35779 0.073207532 0.055221724 0.1005364 0.063864469 -515.35779 0 95900 -515.35779 -515.35779 5.6686004e-05 -0.0002514054 -0.00026209935 0.00068356277 -515.35779 0 95981 -515.35779 -515.35779 -4.4539661e-06 -0.00015401712 6.978736e-05 7.0867859e-05 -515.35779 0 Loop time of 0.853514 on 1 procs for 829 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 = -515.351419328 -515.35779014 -515.35779014 Force two-norm initial, final = 0.966284 1.45886e-07 Force max component initial, final = 0.884046 1.22147e-07 Final line search alpha, max atom move = 1 1.22147e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69597 | 0.69597 | 0.69597 | 0.0 | 81.54 Neigh | 0.056369 | 0.056369 | 0.056369 | 0.0 | 6.60 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 3.13 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.11 Other | | 0.07341 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 119 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 : 95981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95981 -515.22928 -515.22928 319.60997 -223.67159 63.590587 1118.9109 -515.22928 0 96000 -515.2347 -515.2347 218.14028 755.71458 -121.23761 19.943874 -515.2347 0 96100 -515.23556 -515.23556 -1.1728859 -8.3566197 -4.7877566 9.6257185 -515.23556 0 96200 -515.23557 -515.23557 -0.57286869 -0.47070013 -0.86118894 -0.38671699 -515.23557 0 96300 -515.23557 -515.23557 1.5894728 2.6311726 1.1013164 1.0359294 -515.23557 0 96400 -515.23557 -515.23557 0.0054123602 0.047338064 0.014649382 -0.045750365 -515.23557 0 96484 -515.23557 -515.23557 0.0017336209 0.0082128973 0.01143757 -0.014449605 -515.23557 0 Loop time of 0.516365 on 1 procs for 503 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.229276373 -515.235570776 -515.235570776 Force two-norm initial, final = 0.968648 1.77599e-05 Force max component initial, final = 0.887217 1.14564e-05 Final line search alpha, max atom move = 1 1.14564e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41947 | 0.41947 | 0.41947 | 0.0 | 81.24 Neigh | 0.036108 | 0.036108 | 0.036108 | 0.0 | 6.99 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04409 | | | 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: 19510 ave 19510 max 19510 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 : 96484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96484 -515.11433 -515.11433 329.64301 -173.53884 65.531018 1096.9368 -515.11433 0 96500 -515.11905 -515.11905 -18.010787 -27.274201 -76.130637 49.372477 -515.11905 0 96600 -515.12027 -515.12027 -4.9966352 -18.199189 13.645899 -10.436616 -515.12027 0 96700 -515.12028 -515.12028 0.80104641 -0.42855855 1.9838646 0.84783323 -515.12028 0 96800 -515.12028 -515.12028 0.35219296 -0.18092468 0.22672411 1.0107794 -515.12028 0 96900 -515.12028 -515.12028 0.10110172 0.10165919 0.0020043387 0.19964164 -515.12028 0 96947 -515.12028 -515.12028 -0.027638403 -0.036840355 -0.024183586 -0.021891269 -515.12028 0 Loop time of 0.486614 on 1 procs for 463 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 = -515.114331117 -515.120277752 -515.120277752 Force two-norm initial, final = 0.939983 3.95036e-05 Force max component initial, final = 0.870144 2.924e-05 Final line search alpha, max atom move = 1 2.924e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38604 | 0.38604 | 0.38604 | 0.0 | 79.33 Neigh | 0.043983 | 0.043983 | 0.043983 | 0.0 | 9.04 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 3.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.04009 | | | 8.24 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 = 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 : 96947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96947 -515.01195 -515.01195 374.02621 -56.406984 104.92873 1073.5569 -515.01195 0 97000 -515.01727 -515.01727 47.322745 97.988198 -0.77971234 44.75975 -515.01727 0 97100 -515.01756 -515.01756 0.99357397 1.1038579 0.69159409 1.1852699 -515.01756 0 97200 -515.01756 -515.01756 0.32270315 -0.74799097 2.5155987 -0.7994983 -515.01756 0 97274 -515.01756 -515.01756 0.0053204618 0.032617395 -0.079259693 0.062603683 -515.01756 0 Loop time of 0.451973 on 1 procs for 327 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 = -515.011945437 -515.017561981 -515.017561981 Force two-norm initial, final = 0.908618 9.48329e-05 Force max component initial, final = 0.851964 6.29272e-05 Final line search alpha, max atom move = 1 6.29272e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34796 | 0.34796 | 0.34796 | 0.0 | 76.99 Neigh | 0.030742 | 0.030742 | 0.030742 | 0.0 | 6.80 Comm | 0.015351 | 0.015351 | 0.015351 | 0.0 | 3.40 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.004281 | 0.004281 | 0.004281 | 0.0 | 0.95 Other | | 0.05357 | | | 11.85 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: 19510 ave 19510 max 19510 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 : 97274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97274 -514.92799 -514.92799 445.26893 134.01677 147.09935 1054.6907 -514.92799 0 97300 -514.93265 -514.93265 -29.025268 -122.06897 -11.282551 46.275713 -514.93265 0 97400 -514.93331 -514.93331 -2.8463108 -0.59174332 -17.768273 9.821084 -514.93331 0 97500 -514.93334 -514.93334 -0.88435809 -4.3665723 2.0900084 -0.37651046 -514.93334 0 97600 -514.93334 -514.93334 1.0916197 1.8864885 0.37126955 1.017101 -514.93334 0 97700 -514.93334 -514.93334 0.061805386 0.066815312 -0.44100864 0.55960949 -514.93334 0 97725 -514.93334 -514.93334 -0.026751251 -0.021834915 -0.028918503 -0.029500334 -514.93334 0 Loop time of 0.560875 on 1 procs for 451 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 = -514.927994524 -514.933337602 -514.933337602 Force two-norm initial, final = 0.895802 4.1166e-05 Force max component initial, final = 0.837398 2.34234e-05 Final line search alpha, max atom move = 1 2.34234e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46419 | 0.46419 | 0.46419 | 0.0 | 82.76 Neigh | 0.04157 | 0.04157 | 0.04157 | 0.0 | 7.41 Comm | 0.015192 | 0.015192 | 0.015192 | 0.0 | 2.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.03935 | | | 7.02 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 = 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 : 97725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97725 -514.868 -514.868 506.78436 338.45467 160.56533 1021.3331 -514.868 0 97800 -514.8727 -514.8727 12.62743 -9.239119 25.589976 21.531433 -514.8727 0 97900 -514.87289 -514.87289 0.29868654 -5.2571825 2.4833084 3.6699337 -514.87289 0 98000 -514.87289 -514.87289 -1.6083979 -3.1819962 1.7423684 -3.3855659 -514.87289 0 98100 -514.87289 -514.87289 -1.9560943 -2.1175379 -1.6792312 -2.0715137 -514.87289 0 98200 -514.87289 -514.87289 -0.007419858 -0.005818045 -0.010185173 -0.0062563564 -514.87289 0 98235 -514.87289 -514.87289 0.006503422 0.0076862938 0.0086896863 0.0031342861 -514.87289 0 Loop time of 0.523591 on 1 procs for 510 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 = -514.86800095 -514.872888862 -514.872888862 Force two-norm initial, final = 0.897999 9.61817e-06 Force max component initial, final = 0.811371 6.90766e-06 Final line search alpha, max atom move = 1 6.90766e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.42201 | 0.42201 | 0.0 | 80.60 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 7.73 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.10 Other | | 0.04387 | | | 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: 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 = 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 : 98235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98235 -514.83304 -514.83304 415.48566 267.61798 115.8325 863.0065 -514.83304 0 98300 -514.83612 -514.83612 -84.954952 -28.34575 -185.05694 -41.462164 -514.83612 0 98400 -514.83622 -514.83622 0.88683648 1.6358397 7.6466049 -6.6219352 -514.83622 0 98500 -514.83622 -514.83622 -0.1313378 -0.26299291 -0.089576782 -0.041443696 -514.83622 0 98528 -514.83622 -514.83622 -0.031507679 -0.019778639 0.020153548 -0.094897945 -514.83622 0 Loop time of 0.328956 on 1 procs for 293 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.833043472 -514.836218504 -514.836218504 Force two-norm initial, final = 0.746837 9.9541e-05 Force max component initial, final = 0.686019 7.54385e-05 Final line search alpha, max atom move = 1 7.54385e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25209 | 0.25209 | 0.25209 | 0.0 | 76.63 Neigh | 0.039131 | 0.039131 | 0.039131 | 0.0 | 11.90 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 3.34 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.09 Other | | 0.0264 | | | 8.02 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 = 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 : 98528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98528 -514.81387 -514.81387 206.19727 3.3972934 34.180302 581.0142 -514.81387 0 98600 -514.81506 -514.81506 -65.245776 6.8085679 -143.47322 -59.072679 -514.81506 0 98700 -514.8151 -514.8151 1.158073 0.93792685 -2.6566453 5.1929376 -514.8151 0 98800 -514.8151 -514.8151 0.52924696 2.6340653 -1.7682094 0.72188505 -514.8151 0 98900 -514.8151 -514.8151 -0.036434322 -0.03136438 0.036025475 -0.11396406 -514.8151 0 98995 -514.8151 -514.8151 -0.0010905766 0.010912475 0.011474177 -0.025658381 -514.8151 0 Loop time of 0.478215 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 = -514.813865241 -514.815101811 -514.815101811 Force two-norm initial, final = 0.474899 2.63558e-05 Force max component initial, final = 0.46209 2.04056e-05 Final line search alpha, max atom move = 1 2.04056e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39519 | 0.39519 | 0.39519 | 0.0 | 82.64 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 5.59 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04102 | | | 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: 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 : 98995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98995 -514.80469 -514.80469 109.05308 3.7362901 0.61828261 322.80467 -514.80469 0 99000 -514.80484 -514.80484 -178.46917 -205.38028 -202.83576 -127.19147 -514.80484 0 99100 -514.80503 -514.80503 0.14332841 0.65359824 0.55895088 -0.78256389 -514.80503 0 99200 -514.80503 -514.80503 1.0818652 1.3855559 1.4205157 0.439524 -514.80503 0 99300 -514.80503 -514.80503 0.0095234651 -0.22045373 -0.014684975 0.2637091 -514.80503 0 99400 -514.80503 -514.80503 -0.00038693108 0.00027334058 -0.0010531494 -0.00038098444 -514.80503 0 99416 -514.80503 -514.80503 -3.6010444e-05 -5.0206211e-05 -1.8427118e-05 -3.9398002e-05 -514.80503 0 Loop time of 0.431201 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.804688421 -514.805027899 -514.805027899 Force two-norm initial, final = 0.262544 1.88182e-07 Force max component initial, final = 0.256803 3.99469e-08 Final line search alpha, max atom move = 1 3.99469e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36295 | 0.36295 | 0.36295 | 0.0 | 84.17 Neigh | 0.01712 | 0.01712 | 0.01712 | 0.0 | 3.97 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03762 | | | 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: 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 : 99416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99416 -514.80468 -514.80468 6.1126456 12.524664 -9.1576258 14.970898 -514.80468 0 99500 -514.80468 -514.80468 -0.22098052 -0.27015091 -0.19832842 -0.19446223 -514.80468 0 99529 -514.80468 -514.80468 0.0096908564 0.01002729 -0.027992704 0.047037983 -514.80468 0 Loop time of 0.0951781 on 1 procs for 113 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 = -514.804680381 -514.804681597 -514.804681597 Force two-norm initial, final = 0.0176104 4.95598e-05 Force max component initial, final = 0.0119115 3.74256e-05 Final line search alpha, max atom move = 1 3.74256e-05 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083573 | 0.083573 | 0.083573 | 0.0 | 87.81 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.81 Comm | 0.0027022 | 0.0027022 | 0.0027022 | 0.0 | 2.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.11 Other | | 0.00801 | | | 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: 19518 ave 19518 max 19518 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 : 99529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99529 -514.81329 -514.81329 -95.035558 16.935664 -19.668548 -282.37379 -514.81329 0 99600 -514.81352 -514.81352 -0.72869709 -3.5632267 0.82482236 0.55231306 -514.81352 0 99700 -514.81353 -514.81353 -1.9664619 -0.30942216 -2.148883 -3.4410805 -514.81353 0 99800 -514.81353 -514.81353 0.012785812 0.19582482 -0.34035838 0.182891 -514.81353 0 99898 -514.81353 -514.81353 0.041689358 0.051747068 0.037916664 0.035404343 -514.81353 0 Loop time of 0.359641 on 1 procs for 369 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 = -514.813292309 -514.813528312 -514.813528312 Force two-norm initial, final = 0.230086 8.9745e-05 Force max component initial, final = 0.224671 4.11671e-05 Final line search alpha, max atom move = 1 4.11671e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29879 | 0.29879 | 0.29879 | 0.0 | 83.08 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 5.19 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.12 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.10 Other | | 0.03054 | | | 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 = 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 : 99898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99898 -514.83093 -514.83093 -184.17026 20.576051 -41.018046 -532.06878 -514.83093 0 99900 -514.83097 -514.83097 -42.455969 -64.897356 -64.947269 2.4767166 -514.83097 0 100000 -514.83186 -514.83186 -12.441161 -23.348315 -10.770852 -3.2043163 -514.83186 0 100100 -514.83188 -514.83188 1.5644489 0.43174408 0.55754679 3.7040557 -514.83188 0 100200 -514.83188 -514.83188 -0.18250642 0.080873402 -0.37674599 -0.25164669 -514.83188 0 100300 -514.83188 -514.83188 0.00071774179 0.00063190072 0.00082953127 0.00069179337 -514.83188 0 100373 -514.83188 -514.83188 9.9531919e-08 -5.837842e-06 4.3621393e-06 1.7742985e-06 -514.83188 0 Loop time of 0.473632 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.830930215 -514.831882892 -514.831882892 Force two-norm initial, final = 0.434616 7.78379e-09 Force max component initial, final = 0.423294 4.64308e-09 Final line search alpha, max atom move = 1 4.64308e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38144 | 0.38144 | 0.38144 | 0.0 | 80.53 Neigh | 0.036505 | 0.036505 | 0.036505 | 0.0 | 7.71 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 3.24 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.10 Other | | 0.03982 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 100373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100373 -514.86008 -514.86008 -361.6612 -152.64148 -108.87523 -823.4669 -514.86008 0 100400 -514.86223 -514.86223 -102.13641 -45.251715 -241.35222 -19.805283 -514.86223 0 100500 -514.8628 -514.8628 -73.664735 -105.87036 -23.540438 -91.583408 -514.8628 0 100600 -514.86282 -514.86282 0.17606494 0.98145993 -0.13311483 -0.32015028 -514.86282 0 100700 -514.86282 -514.86282 0.27072726 -0.063422897 0.42018023 0.45542446 -514.86282 0 100800 -514.86282 -514.86282 0.0024592059 -0.016425238 0.0049501095 0.018852747 -514.86282 0 100900 -514.86282 -514.86282 5.7026046e-05 0.0012230797 -0.00016638686 -0.00088561469 -514.86282 0 101000 -514.86282 -514.86282 5.468969e-06 6.5365893e-06 -7.6559854e-06 1.7526303e-05 -514.86282 0 101100 -514.86282 -514.86282 6.7981897e-07 4.9416087e-06 -3.0575233e-06 1.5537159e-07 -514.86282 0 101161 -514.86282 -514.86282 -5.6660849e-09 2.1178539e-09 -2.3348639e-08 4.2325307e-09 -514.86282 0 Loop time of 0.81463 on 1 procs for 788 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 = -514.86007907 -514.862821706 -514.862821706 Force two-norm initial, final = 0.68941 3.71403e-11 Force max component initial, final = 0.654965 1.85622e-11 Final line search alpha, max atom move = 1 1.85622e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66996 | 0.66996 | 0.66996 | 0.0 | 82.24 Neigh | 0.046897 | 0.046897 | 0.046897 | 0.0 | 5.76 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.13 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07128 | | | 8.75 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 = 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 : 101161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101161 -514.91016 -514.91016 -565.31014 -387.23981 -179.72885 -1128.9618 -514.91016 0 101200 -514.91506 -514.91506 215.78729 241.89492 97.730253 307.7367 -514.91506 0 101300 -514.9158 -514.9158 -1.7680474 1.0056627 -24.626124 18.316319 -514.9158 0 101400 -514.91581 -514.91581 -0.57591182 -0.8277179 -1.0729367 0.17291913 -514.91581 0 101500 -514.91581 -514.91581 0.54904679 0.33930017 0.52344974 0.78439047 -514.91581 0 101600 -514.91581 -514.91581 0.0049408969 0.0077630459 0.0074452083 -0.00038556362 -514.91581 0 101700 -514.91581 -514.91581 3.8160534e-05 2.9750747e-05 3.8411974e-05 4.6318881e-05 -514.91581 0 101800 -514.91581 -514.91581 6.6647289e-07 -8.6757509e-06 -3.6307652e-06 1.4305935e-05 -514.91581 0 101830 -514.91581 -514.91581 2.4187211e-06 4.2537376e-06 3.2567586e-06 -2.5433301e-07 -514.91581 0 Loop time of 0.66438 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910161484 -514.915810017 -514.915810017 Force two-norm initial, final = 0.986504 4.27122e-09 Force max component initial, final = 0.897525 3.37956e-09 Final line search alpha, max atom move = 1 3.37956e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54478 | 0.54478 | 0.54478 | 0.0 | 82.00 Neigh | 0.040303 | 0.040303 | 0.040303 | 0.0 | 6.07 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 3.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.11 Other | | 0.05757 | | | 8.67 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 = 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 : 101830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101830 -514.98731 -514.98731 -570.3964 -251.79943 -192.42948 -1266.9603 -514.98731 0 101900 -514.99396 -514.99396 4.7595651 8.9902615 20.330563 -15.042129 -514.99396 0 102000 -514.99416 -514.99416 5.4086903 8.5189886 3.7093128 3.9977694 -514.99416 0 102100 -514.99417 -514.99417 2.8875456 2.0448771 4.1169212 2.5008386 -514.99417 0 102200 -514.99417 -514.99417 -0.1599589 -0.17766269 -0.19356415 -0.10864985 -514.99417 0 102300 -514.99417 -514.99417 1.3012813e-05 1.4964059e-05 -1.0035985e-05 3.4110366e-05 -514.99417 0 102400 -514.99417 -514.99417 2.0238728e-06 -9.5507054e-07 1.4974887e-06 5.5292001e-06 -514.99417 0 102480 -514.99417 -514.99417 2.8913578e-09 4.3241107e-09 2.818637e-09 1.5313256e-09 -514.99417 0 Loop time of 0.823602 on 1 procs for 650 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 = -514.987307374 -514.994167108 -514.994167108 Force two-norm initial, final = 1.07245 1.04075e-11 Force max component initial, final = 1.00652 3.43282e-12 Final line search alpha, max atom move = 1 3.43282e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64556 | 0.64556 | 0.64556 | 0.0 | 78.38 Neigh | 0.053632 | 0.053632 | 0.053632 | 0.0 | 6.51 Comm | 0.022515 | 0.022515 | 0.022515 | 0.0 | 2.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.1011 | | | 12.27 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: 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 = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102480 -515.08628 -515.08628 -514.6676 -52.248013 -158.19691 -1333.5579 -515.08628 0 102500 -515.0918 -515.0918 -69.380589 104.35776 -121.45146 -191.04807 -515.0918 0 102600 -515.09343 -515.09343 5.1238808 -6.2197503 -7.3813439 28.972737 -515.09343 0 102700 -515.09347 -515.09347 -0.13406428 -0.24146175 -0.058803402 -0.10192769 -515.09347 0 102800 -515.09347 -515.09347 1.0336069 0.97576737 0.42228609 1.7027674 -515.09347 0 102900 -515.09347 -515.09347 0.0040340274 -0.0081505957 0.0021651458 0.018087532 -515.09347 0 103000 -515.09347 -515.09347 -0.0017662034 0.00082448122 -0.0016092531 -0.0045138383 -515.09347 0 103041 -515.09347 -515.09347 6.9940217e-06 -3.1187463e-06 0.00017809597 -0.00015399516 -515.09347 0 Loop time of 0.635383 on 1 procs for 561 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 = -515.086276512 -515.093467563 -515.093467563 Force two-norm initial, final = 1.10848 2.8735e-07 Force max component initial, final = 1.0587 1.41313e-07 Final line search alpha, max atom move = 1 1.41313e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50481 | 0.50481 | 0.50481 | 0.0 | 79.45 Neigh | 0.045303 | 0.045303 | 0.045303 | 0.0 | 7.13 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.06595 | | | 10.38 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: 19518 ave 19518 max 19518 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 = 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 : 103041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103041 -515.20017 -515.20017 -471.40721 79.787017 -109.63867 -1384.37 -515.20017 0 103100 -515.20728 -515.20728 64.446197 25.410842 118.54437 49.383376 -515.20728 0 103200 -515.20763 -515.20763 -9.6790983 -13.384256 -7.7570226 -7.8960165 -515.20763 0 103300 -515.20764 -515.20764 -1.2627726 -2.2968872 -1.7798196 0.28838912 -515.20764 0 103400 -515.20764 -515.20764 -0.4517326 -0.56399799 -0.32322732 -0.46797248 -515.20764 0 103500 -515.20764 -515.20764 -0.038579659 -0.089954449 0.074173181 -0.09995771 -515.20764 0 103576 -515.20764 -515.20764 0.0043486834 0.024146686 -0.086223414 0.075122778 -515.20764 0 Loop time of 0.57269 on 1 procs for 535 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 = -515.200165635 -515.207638772 -515.207638772 Force two-norm initial, final = 1.15068 9.69411e-05 Force max component initial, final = 1.09838 6.838e-05 Final line search alpha, max atom move = 1 6.838e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45533 | 0.45533 | 0.45533 | 0.0 | 79.51 Neigh | 0.042997 | 0.042997 | 0.042997 | 0.0 | 7.51 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 3.21 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.05531 | | | 9.66 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: 19518 ave 19518 max 19518 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 = 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 : 103576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103576 -515.32289 -515.32289 -460.80819 138.78544 -93.911131 -1427.2989 -515.32289 0 103600 -515.32947 -515.32947 39.324833 -61.936366 53.860848 126.05002 -515.32947 0 103700 -515.33066 -515.33066 71.516934 150.94703 119.7491 -56.145326 -515.33066 0 103800 -515.33071 -515.33071 -1.9341752 -3.0007378 -0.13475526 -2.6670326 -515.33071 0 103900 -515.33071 -515.33071 -3.3966787 -1.1582567 -6.6022239 -2.4295557 -515.33071 0 104000 -515.33071 -515.33071 -0.010534052 -0.42342666 0.4549948 -0.063170295 -515.33071 0 104100 -515.33071 -515.33071 -0.086356341 -0.34698764 0.14667719 -0.058758579 -515.33071 0 104200 -515.33071 -515.33071 -0.20923838 -0.18917015 -0.2578216 -0.1807234 -515.33071 0 104300 -515.33071 -515.33071 0.013499426 -0.016186375 -0.021528122 0.078212775 -515.33071 0 104400 -515.33071 -515.33071 0.029952117 0.051981205 0.0028214226 0.035053725 -515.33071 0 104500 -515.33071 -515.33071 8.5332666e-05 -5.4743343e-05 0.00030271009 8.0312502e-06 -515.33071 0 104534 -515.33071 -515.33071 0.00032909694 0.00019730479 0.00048034219 0.00030964385 -515.33071 0 Loop time of 0.911559 on 1 procs for 958 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322890301 -515.330711633 -515.330711633 Force two-norm initial, final = 1.19141 5.37843e-07 Force max component initial, final = 1.13185 3.80762e-07 Final line search alpha, max atom move = 1 3.80762e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75317 | 0.75317 | 0.75317 | 0.0 | 82.62 Neigh | 0.049357 | 0.049357 | 0.049357 | 0.0 | 5.41 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 3.20 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.10 Other | | 0.07875 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104534 -515.44869 -515.44869 -475.58076 133.78981 -92.738489 -1467.7936 -515.44869 0 104600 -515.45676 -515.45676 -55.673873 -42.933502 -144.8562 20.76808 -515.45676 0 104700 -515.45704 -515.45704 0.12352561 -0.92091804 0.44520742 0.84628745 -515.45704 0 104800 -515.45704 -515.45704 0.84476466 0.89080127 0.43910078 1.2043919 -515.45704 0 104900 -515.45704 -515.45704 0.20951994 0.7264758 0.91085887 -1.0087749 -515.45704 0 105000 -515.45704 -515.45704 0.0013086667 -0.0047396739 -0.0083307401 0.016996414 -515.45704 0 105066 -515.45704 -515.45704 0.0026682116 0.0053083884 0.0031633699 -0.00046712343 -515.45704 0 Loop time of 0.526674 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.448691533 -515.457043243 -515.457043243 Force two-norm initial, final = 1.22535 8.80871e-06 Force max component initial, final = 1.1634 4.20457e-06 Final line search alpha, max atom move = 1 4.20457e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4379 | 0.4379 | 0.4379 | 0.0 | 83.14 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 4.96 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.08 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.04576 | | | 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: 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 = 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 : 105066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105066 -515.57528 -515.57528 -665.88368 -100.0991 -117.76093 -1779.791 -515.57528 0 105100 -515.58571 -515.58571 -81.305043 207.81866 -303.33518 -148.39861 -515.58571 0 105200 -515.5867 -515.5867 12.925011 -45.157251 -12.515445 96.447731 -515.5867 0 105300 -515.58671 -515.58671 1.5289122 2.0040891 0.65634072 1.9263067 -515.58671 0 105400 -515.58671 -515.58671 1.6869279 2.6075474 1.8853345 0.56790175 -515.58671 0 105500 -515.58671 -515.58671 0.39418394 0.81439378 0.53233793 -0.1641799 -515.58671 0 105600 -515.58671 -515.58671 0.32640325 0.30938003 0.73839876 -0.068569031 -515.58671 0 105700 -515.58671 -515.58671 0.27125458 0.072303508 0.069226787 0.67223344 -515.58671 0 105800 -515.58671 -515.58671 -0.054944517 -0.011627518 -0.063329875 -0.089876159 -515.58671 0 105802 -515.58671 -515.58671 -0.0020026857 -0.011873041 -0.0018406398 0.0077056238 -515.58671 0 Loop time of 0.763224 on 1 procs for 736 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 = -515.575276945 -515.586712711 -515.586712711 Force two-norm initial, final = 1.46941 2.0772e-05 Force max component initial, final = 1.41001 9.39827e-06 Final line search alpha, max atom move = 1 9.39827e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62734 | 0.62734 | 0.62734 | 0.0 | 82.20 Neigh | 0.046145 | 0.046145 | 0.046145 | 0.0 | 6.05 Comm | 0.023612 | 0.023612 | 0.023612 | 0.0 | 3.09 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.0652 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105802 -515.70923 -515.70923 -754.90933 -279.9636 -88.58053 -1896.1839 -515.70923 0 105900 -515.72085 -515.72085 -20.651922 64.971125 -93.008027 -33.918865 -515.72085 0 106000 -515.72093 -515.72093 -5.0548748 4.8473204 -2.0956 -17.916345 -515.72093 0 106100 -515.72093 -515.72093 -0.47878823 0.42069816 -0.84191447 -1.0151484 -515.72093 0 106200 -515.72093 -515.72093 -0.92214514 -0.20183086 -1.9931646 -0.57143989 -515.72093 0 106300 -515.72094 -515.72094 -0.20650622 -0.45050236 0.0091213429 -0.17813765 -515.72094 0 106400 -515.72094 -515.72094 -0.1329317 0.038273713 -0.25659065 -0.18047817 -515.72094 0 106500 -515.72094 -515.72094 -0.13112364 -0.24025765 0.035083613 -0.18819688 -515.72094 0 106600 -515.72094 -515.72094 3.598954e-05 4.1512845e-05 2.6870982e-05 3.9584794e-05 -515.72094 0 106691 -515.72094 -515.72094 -4.9898313e-08 4.5552285e-07 4.6499128e-07 -1.0702091e-06 -515.72094 0 Loop time of 1.01356 on 1 procs for 889 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 = -515.709227886 -515.720935155 -515.720935155 Force two-norm initial, final = 1.57194 1.96239e-09 Force max component initial, final = 1.50119 8.47368e-10 Final line search alpha, max atom move = 1 8.47368e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 78.41 Neigh | 0.065308 | 0.065308 | 0.065308 | 0.0 | 6.44 Comm | 0.041671 | 0.041671 | 0.041671 | 0.0 | 4.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.10 Other | | 0.1106 | | | 10.92 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 106691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106691 -515.83988 -515.83988 -698.49777 -392.6531 -35.766045 -1667.0742 -515.83988 0 106700 -515.8456 -515.8456 -865.6346 -484.35375 -702.89975 -1409.6503 -515.8456 0 106800 -515.84832 -515.84832 -6.2049209 -10.418171 -5.5969407 -2.5996506 -515.84832 0 106900 -515.84835 -515.84835 0.69733766 -6.0265532 2.084694 6.0338722 -515.84835 0 107000 -515.84835 -515.84835 0.36891919 -0.69582311 4.4283854 -2.6258047 -515.84835 0 107100 -515.84835 -515.84835 0.0099657182 0.015883962 0.019919309 -0.0059061171 -515.84835 0 107125 -515.84835 -515.84835 -0.0013663963 -0.00022153164 -4.9071104e-05 -0.0038285862 -515.84835 0 Loop time of 0.509495 on 1 procs for 434 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 = -515.839881283 -515.84834689 -515.84834689 Force two-norm initial, final = 1.40466 3.05442e-06 Force max component initial, final = 1.31892 3.02925e-06 Final line search alpha, max atom move = 1 3.02925e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35878 | 0.35878 | 0.35878 | 0.0 | 70.42 Neigh | 0.099032 | 0.099032 | 0.099032 | 0.0 | 19.44 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.03603 | | | 7.07 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 107125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107125 -515.95165 -515.95165 -585.17711 -493.11678 45.599495 -1308.014 -515.95165 0 107200 -515.95669 -515.95669 -28.455524 -62.825834 -22.998808 0.4580696 -515.95669 0 107300 -515.95678 -515.95678 -8.3598065 -2.1907428 -13.639918 -9.2487592 -515.95678 0 107400 -515.95678 -515.95678 -0.37411684 -0.94010954 -0.534067 0.35182603 -515.95678 0 107500 -515.95678 -515.95678 -2.2963261 -2.5649549 -2.5693195 -1.7547039 -515.95678 0 107600 -515.95678 -515.95678 0.022547442 0.036469976 0.013038404 0.018133944 -515.95678 0 107700 -515.95678 -515.95678 1.4660233e-05 4.0024407e-05 1.6622369e-05 -1.2666078e-05 -515.95678 0 107800 -515.95678 -515.95678 1.6383558e-05 2.2904413e-05 9.3537563e-06 1.6892506e-05 -515.95678 0 107896 -515.95678 -515.95678 -3.8073347e-08 -2.5964253e-08 -7.5148934e-08 -1.3106855e-08 -515.95678 0 Loop time of 1.02643 on 1 procs for 771 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 = -515.951653071 -515.956781218 -515.956781218 Force two-norm initial, final = 1.14706 6.63978e-11 Force max component initial, final = 1.03429 5.93936e-11 Final line search alpha, max atom move = 1 5.93936e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87175 | 0.87175 | 0.87175 | 0.0 | 84.93 Neigh | 0.04253 | 0.04253 | 0.04253 | 0.0 | 4.14 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.50 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.08556 | | | 8.34 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: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 107896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107896 -516.03274 -516.03274 -403.0052 -516.54601 190.89118 -883.36077 -516.03274 0 107900 -516.0336 -516.0336 -901.37486 -198.0817 -1228.6718 -1277.3711 -516.0336 0 108000 -516.03506 -516.03506 -23.556483 3.561973 -39.077406 -35.154014 -516.03506 0 108100 -516.03507 -516.03507 -0.26712035 1.5702034 -2.081052 -0.2905124 -516.03507 0 108200 -516.03507 -516.03507 0.098337096 -1.8344985 0.81378222 1.3157276 -516.03507 0 108300 -516.03507 -516.03507 0.02199229 0.089781207 0.11092542 -0.13472976 -516.03507 0 108384 -516.03507 -516.03507 0.0003513648 0.0055635115 0.0039376947 -0.0084471118 -516.03507 0 Loop time of 0.592781 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.032741605 -516.035070105 -516.035070105 Force two-norm initial, final = 0.849651 8.72505e-06 Force max component initial, final = 0.698228 6.67698e-06 Final line search alpha, max atom move = 1 6.67698e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48359 | 0.48359 | 0.48359 | 0.0 | 81.58 Neigh | 0.033834 | 0.033834 | 0.033834 | 0.0 | 5.71 Comm | 0.018916 | 0.018916 | 0.018916 | 0.0 | 3.19 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.11 Other | | 0.05571 | | | 9.40 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: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 108384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108384 -516.07585 -516.07585 -221.49809 -532.14661 327.38994 -459.73759 -516.07585 0 108400 -516.07642 -516.07642 35.316422 -136.11099 95.292507 146.76775 -516.07642 0 108500 -516.07652 -516.07652 0.66718369 4.7975785 -6.0841635 3.2881361 -516.07652 0 108600 -516.07653 -516.07653 -0.18410072 -0.15442206 -0.21315663 -0.18472347 -516.07653 0 108685 -516.07653 -516.07653 0.0020837556 -0.038164542 0.032471482 0.011944326 -516.07653 0 Loop time of 0.352397 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.075849335 -516.076526018 -516.076526018 Force two-norm initial, final = 0.623071 4.14558e-05 Force max component initial, final = 0.420515 3.01607e-05 Final line search alpha, max atom move = 1 3.01607e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28163 | 0.28163 | 0.28163 | 0.0 | 79.92 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 7.53 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03211 | | | 9.11 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 108685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108685 -516.08074 -516.08074 -59.373983 -531.33849 425.32842 -72.111881 -516.08074 0 108700 -516.08084 -516.08084 10.587684 16.100457 -4.506156 20.16875 -516.08084 0 108800 -516.08085 -516.08085 -0.049799337 0.089715143 -0.10699376 -0.13211939 -516.08085 0 108900 -516.08085 -516.08085 -0.02919949 -0.064445857 -0.062914569 0.039761956 -516.08085 0 109000 -516.08085 -516.08085 -0.012054399 -0.00830834 -0.012700369 -0.015154487 -516.08085 0 109005 -516.08085 -516.08085 0.0021223202 0.0014909199 0.014072253 -0.0091962127 -516.08085 0 Loop time of 0.372289 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.080742443 -516.080846928 -516.080846928 Force two-norm initial, final = 0.541025 1.54492e-05 Force max component initial, final = 0.419822 1.11158e-05 Final line search alpha, max atom move = 1 1.11158e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31721 | 0.31721 | 0.31721 | 0.0 | 85.20 Neigh | 0.0070174 | 0.0070174 | 0.0070174 | 0.0 | 1.88 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 3.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03633 | | | 9.76 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 = 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 : 109005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109005 -516.04269 -516.04269 178.08048 56.985464 76.568279 400.68769 -516.04269 0 109100 -516.04315 -516.04315 20.591183 26.67812 31.977859 3.11757 -516.04315 0 109200 -516.04315 -516.04315 -0.33414085 -0.20156595 -0.72451919 -0.076337415 -516.04315 0 109300 -516.04315 -516.04315 -0.0090539465 -0.0014648461 -0.0016837079 -0.024013285 -516.04315 0 109400 -516.04315 -516.04315 0.013401993 0.0068035076 0.020366603 0.013035869 -516.04315 0 109420 -516.04315 -516.04315 0.00069996676 0.00030981112 0.00020828711 0.0015818021 -516.04315 0 Loop time of 0.497274 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 = -516.042690466 -516.043154159 -516.043154159 Force two-norm initial, final = 0.340151 1.95507e-06 Force max component initial, final = 0.316581 1.24975e-06 Final line search alpha, max atom move = 1 1.24975e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41269 | 0.41269 | 0.41269 | 0.0 | 82.99 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 4.68 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 2.99 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.11 Other | | 0.04579 | | | 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: 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 = 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 : 109420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109420 -516.00871 -516.00871 98.066705 -457.59059 430.7974 320.9933 -516.00871 0 109500 -516.00909 -516.00909 -1.9471619 -7.0104136 0.9895146 0.17941322 -516.00909 0 109600 -516.0091 -516.0091 -0.98043337 -2.3957544 -0.33526649 -0.21027923 -516.0091 0 109700 -516.0091 -516.0091 -0.11476846 -0.17047804 0.011468108 -0.18529543 -516.0091 0 109782 -516.0091 -516.0091 -0.019735939 -0.019268675 -0.020484503 -0.019454641 -516.0091 0 Loop time of 0.435717 on 1 procs for 362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.008711311 -516.009095156 -516.009095156 Force two-norm initial, final = 0.563435 3.69031e-05 Force max component initial, final = 0.361578 1.61842e-05 Final line search alpha, max atom move = 1 1.61842e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36544 | 0.36544 | 0.36544 | 0.0 | 83.87 Neigh | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.74 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.97 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.11 Other | | 0.04051 | | | 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: 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 = 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 : 109782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109782 -515.95431 -515.95431 255.92504 -286.71839 460.48805 594.00544 -515.95431 0 109800 -515.95521 -515.95521 30.557272 35.352045 59.80094 -3.4811697 -515.95521 0 109900 -515.95537 -515.95537 -4.3198191 1.1600962 3.7432017 -17.862755 -515.95537 0 110000 -515.95538 -515.95538 -0.38445002 -0.26615856 -0.50290575 -0.38428575 -515.95538 0 110100 -515.95538 -515.95538 -0.12079123 -0.1961883 -0.10218206 -0.064003342 -515.95538 0 110200 -515.95538 -515.95538 -0.13103024 -0.15403157 -0.085193483 -0.15386567 -515.95538 0 110300 -515.95538 -515.95538 -0.00082519133 -0.0033353461 0.00043515196 0.00042462013 -515.95538 0 110400 -515.95538 -515.95538 -0.00046570049 -0.00045617173 -0.00093201038 -8.919353e-06 -515.95538 0 110430 -515.95538 -515.95538 -0.00074994643 -0.0014948908 -0.0010745454 0.00031959687 -515.95538 0 Loop time of 0.77252 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.954309498 -515.955380194 -515.955380194 Force two-norm initial, final = 0.652021 2.69838e-06 Force max component initial, final = 0.469399 1.18171e-06 Final line search alpha, max atom move = 1 1.18171e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64408 | 0.64408 | 0.64408 | 0.0 | 83.37 Neigh | 0.033353 | 0.033353 | 0.033353 | 0.0 | 4.32 Comm | 0.023092 | 0.023092 | 0.023092 | 0.0 | 2.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.07104 | | | 9.20 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: 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 = 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 : 110430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110430 -515.89289 -515.89289 417.32073 -14.189893 461.79213 804.35995 -515.89289 0 110500 -515.89472 -515.89472 31.066642 10.645443 38.825763 43.728719 -515.89472 0 110600 -515.89476 -515.89476 -1.1483274 -5.0207208 2.2416434 -0.66590498 -515.89476 0 110700 -515.89476 -515.89476 0.059253241 -0.048535694 0.30633134 -0.080035922 -515.89476 0 110800 -515.89476 -515.89476 0.00017797375 0.0002027439 0.00017293025 0.00015824711 -515.89476 0 110900 -515.89476 -515.89476 -5.6210616e-07 4.5287497e-07 -1.8246974e-06 -3.1449607e-07 -515.89476 0 110936 -515.89476 -515.89476 -2.1629392e-08 4.1447473e-08 7.545997e-08 -1.8179562e-07 -515.89476 0 Loop time of 0.678217 on 1 procs for 506 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 = -515.892889124 -515.894757848 -515.894757848 Force two-norm initial, final = 0.757428 1.60025e-10 Force max component initial, final = 0.635729 1.43686e-10 Final line search alpha, max atom move = 1 1.43686e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5702 | 0.5702 | 0.5702 | 0.0 | 84.07 Neigh | 0.032071 | 0.032071 | 0.032071 | 0.0 | 4.73 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 2.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.05649 | | | 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: 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 = 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 : 110936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110936 -515.83734 -515.83734 521.88917 219.25886 424.18434 922.22431 -515.83734 0 111000 -515.83967 -515.83967 -8.3604669 8.4882348 -15.634897 -17.934738 -515.83967 0 111100 -515.83973 -515.83973 -0.0098605732 -0.30254574 -0.92205231 1.1950163 -515.83973 0 111200 -515.83973 -515.83973 -1.9680358 -3.0469607 -1.9027041 -0.95444253 -515.83973 0 111300 -515.83973 -515.83973 0.016341022 -0.042476772 0.056930769 0.03456907 -515.83973 0 111400 -515.83973 -515.83973 -0.049753889 -0.086369482 -0.00011906183 -0.062773125 -515.83973 0 111500 -515.83973 -515.83973 -0.2711308 -0.16785824 -0.51492742 -0.13060675 -515.83973 0 111600 -515.83973 -515.83973 -0.029105373 -0.014704942 -0.059724749 -0.012886427 -515.83973 0 111700 -515.83973 -515.83973 0.044141311 0.039088628 0.063117525 0.03021778 -515.83973 0 111800 -515.83973 -515.83973 2.4830356e-07 4.7944392e-07 -1.9720027e-06 2.2374695e-06 -515.83973 0 111831 -515.83973 -515.83973 1.6954622e-07 1.0704063e-06 1.6566778e-06 -2.2184455e-06 -515.83973 0 Loop time of 1.02796 on 1 procs for 895 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 = -515.837338457 -515.839728638 -515.839728638 Force two-norm initial, final = 0.846756 2.57045e-09 Force max component initial, final = 0.729082 1.75395e-09 Final line search alpha, max atom move = 1 1.75395e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86544 | 0.86544 | 0.86544 | 0.0 | 84.19 Neigh | 0.037303 | 0.037303 | 0.037303 | 0.0 | 3.63 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 2.94 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.10 Other | | 0.09372 | | | 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: 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 = 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 : 111831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111831 -515.79449 -515.79449 458.76253 144.40962 333.17234 898.70562 -515.79449 0 111900 -515.79653 -515.79653 -4.658166 -3.3380767 -0.1261456 -10.510276 -515.79653 0 112000 -515.79659 -515.79659 -1.5928199 5.1681707 -4.2259942 -5.7206362 -515.79659 0 112100 -515.7966 -515.7966 -0.21011345 -0.269979 -0.14254007 -0.21782128 -515.7966 0 112198 -515.7966 -515.7966 0.00022279423 0.0037926161 0.0032598539 -0.0063840873 -515.7966 0 Loop time of 0.434158 on 1 procs for 367 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 = -515.794487037 -515.796595063 -515.796595063 Force two-norm initial, final = 0.788002 1.25853e-05 Force max component initial, final = 0.71074 5.04891e-06 Final line search alpha, max atom move = 1 5.04891e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34956 | 0.34956 | 0.34956 | 0.0 | 80.51 Neigh | 0.031533 | 0.031533 | 0.031533 | 0.0 | 7.26 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 3.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.10 Other | | 0.03884 | | | 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: 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 : 112198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112198 -515.76351 -515.76351 332.80829 -53.690668 241.63064 810.48491 -515.76351 0 112200 -515.76362 -515.76362 -15.424451 35.818151 18.308044 -100.39955 -515.76362 0 112300 -515.76505 -515.76505 -28.33705 9.3779906 -52.171224 -42.217916 -515.76505 0 112400 -515.76505 -515.76505 4.9894959 2.1250627 7.9200449 4.9233803 -515.76505 0 112500 -515.76505 -515.76505 0.052173667 0.11696198 0.013812157 0.025746862 -515.76505 0 112564 -515.76505 -515.76505 5.2175878e-05 0.00014019645 1.6449455e-05 -1.182737e-07 -515.76505 0 Loop time of 0.429306 on 1 procs for 366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76351168 -515.765054968 -515.765054968 Force two-norm initial, final = 0.684758 1.48432e-06 Force max component initial, final = 0.641178 4.72453e-07 Final line search alpha, max atom move = 1 4.72453e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34272 | 0.34272 | 0.34272 | 0.0 | 79.83 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 7.62 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 3.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.03965 | | | 9.24 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: 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 = 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 : 112564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112564 -515.74213 -515.74213 258.17084 -127.95174 167.02721 735.43704 -515.74213 0 112600 -515.74309 -515.74309 -105.642 -196.96674 -27.806176 -92.153081 -515.74309 0 112700 -515.74321 -515.74321 -1.0477892 0.77277028 -0.30944547 -3.6066924 -515.74321 0 112800 -515.74321 -515.74321 0.94061886 -0.63758359 0.40341888 3.0560213 -515.74321 0 112900 -515.74321 -515.74321 -1.7093924 -2.3975651 -1.8068819 -0.92373013 -515.74321 0 113000 -515.74321 -515.74321 0.016298124 0.058373906 -0.040153545 0.030674012 -515.74321 0 113056 -515.74321 -515.74321 0.00032164289 -0.029101745 0.028112257 0.0019544166 -515.74321 0 Loop time of 0.523323 on 1 procs for 492 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 = -515.742132846 -515.743207142 -515.743207142 Force two-norm initial, final = 0.613663 3.22525e-05 Force max component initial, final = 0.581956 2.30347e-05 Final line search alpha, max atom move = 1 2.30347e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43771 | 0.43771 | 0.43771 | 0.0 | 83.64 Neigh | 0.01762 | 0.01762 | 0.01762 | 0.0 | 3.37 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.05233 | | | 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 = 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 : 113056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113056 -515.73124 -515.73124 256.49183 -7.1000148 101.05646 675.51905 -515.73124 0 113100 -515.73197 -515.73197 7.2457602 6.7792322 7.9624957 6.9955528 -515.73197 0 113200 -515.73208 -515.73208 -0.1915952 -0.3292911 -0.38154897 0.13605446 -515.73208 0 113300 -515.73208 -515.73208 -0.087689946 -0.10858447 -0.19695693 0.04247156 -515.73208 0 113400 -515.73208 -515.73208 0.0061973393 -0.022912962 0.042297852 -0.00079287206 -515.73208 0 113500 -515.73208 -515.73208 1.8959922e-06 5.3016526e-06 -1.5681432e-06 1.9544672e-06 -515.73208 0 113583 -515.73208 -515.73208 3.7317803e-08 4.9377238e-08 2.8995542e-08 3.3580627e-08 -515.73208 0 Loop time of 0.567526 on 1 procs for 527 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 = -515.731243763 -515.732082102 -515.732082102 Force two-norm initial, final = 0.545637 7.23117e-11 Force max component initial, final = 0.534646 3.90898e-11 Final line search alpha, max atom move = 1 3.90898e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47946 | 0.47946 | 0.47946 | 0.0 | 84.48 Neigh | 0.02602 | 0.02602 | 0.02602 | 0.0 | 4.58 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 2.69 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.0461 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 113583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113583 -515.7318 -515.7318 233.12149 109.54365 32.486917 557.3339 -515.7318 0 113600 -515.73215 -515.73215 55.902134 110.64268 2.1441607 54.919561 -515.73215 0 113700 -515.7323 -515.7323 -13.704071 -16.138331 -7.8507203 -17.123163 -515.7323 0 113800 -515.7323 -515.7323 0.89633401 1.1983963 0.66810222 0.82250348 -515.7323 0 113900 -515.7323 -515.7323 0.31554353 0.26457184 0.46686289 0.21519585 -515.7323 0 114000 -515.7323 -515.7323 0.16885752 0.17078864 0.046947218 0.2888367 -515.7323 0 114100 -515.7323 -515.7323 0.0027316023 0.022289304 0.0074790046 -0.021573501 -515.7323 0 114162 -515.7323 -515.7323 0.0004429443 -0.00075707701 -0.00069739921 0.0027833091 -515.7323 0 Loop time of 0.588521 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731797012 -515.732300524 -515.732300524 Force two-norm initial, final = 0.453003 2.54771e-06 Force max component initial, final = 0.441209 2.2033e-06 Final line search alpha, max atom move = 1 2.2033e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50036 | 0.50036 | 0.50036 | 0.0 | 85.02 Neigh | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.10 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 2.92 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.11 Other | | 0.052 | | | 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 = 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 : 114162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114162 -515.74235 -515.74235 174.57341 204.63173 -41.102503 360.19099 -515.74235 0 114200 -515.74248 -515.74248 18.522871 11.953063 34.967925 8.6476256 -515.74248 0 114300 -515.74253 -515.74253 -0.30948095 -0.57980027 -0.52970536 0.18106277 -515.74253 0 114400 -515.74253 -515.74253 0.026896001 -0.030614691 0.038306536 0.072996159 -515.74253 0 114457 -515.74253 -515.74253 -0.018677115 -0.025154964 -0.0010404886 -0.029835892 -515.74253 0 Loop time of 0.331302 on 1 procs for 295 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742345342 -515.742525677 -515.742525677 Force two-norm initial, final = 0.33193 3.17557e-05 Force max component initial, final = 0.285198 2.36236e-05 Final line search alpha, max atom move = 1 2.36236e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 80.82 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 7.37 Comm | 0.010272 | 0.010272 | 0.010272 | 0.0 | 3.10 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.10 Other | | 0.02847 | | | 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: 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 : 114457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114457 -515.76035 -515.76035 68.699106 203.5122 -115.47142 118.05653 -515.76035 0 114500 -515.76047 -515.76047 -2.8747649 1.3510793 -9.9528697 -0.022504401 -515.76047 0 114600 -515.76047 -515.76047 0.041896392 1.2537301 -1.3979303 0.26988938 -515.76047 0 114700 -515.76047 -515.76047 -0.36034686 -0.033808312 -0.57034305 -0.47688922 -515.76047 0 114800 -515.76047 -515.76047 -0.22171933 -0.2499347 -0.11912451 -0.2960988 -515.76047 0 114871 -515.76047 -515.76047 -0.023052961 -0.14027458 0.0281368 0.042978896 -515.76047 0 Loop time of 0.453814 on 1 procs for 414 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 = -515.760351368 -515.760474457 -515.760474457 Force two-norm initial, final = 0.216758 0.000119326 Force max component initial, final = 0.161159 0.000111078 Final line search alpha, max atom move = 1 0.000111078 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39231 | 0.39231 | 0.39231 | 0.0 | 86.45 Neigh | 0.0043049 | 0.0043049 | 0.0043049 | 0.0 | 0.95 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 2.89 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.04346 | | | 9.58 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: 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 = 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 : 114871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114871 -515.78614 -515.78614 -121.21967 -27.733356 -193.34598 -142.57968 -515.78614 0 114900 -515.78656 -515.78656 8.5346769 7.6053671 12.72715 5.2715135 -515.78656 0 115000 -515.78657 -515.78657 3.1355135 4.0478539 0.68230207 4.6763847 -515.78657 0 115100 -515.78657 -515.78657 -0.30118546 -1.2600492 1.3157157 -0.95922288 -515.78657 0 115200 -515.78657 -515.78657 -0.17594503 0.31369798 0.25489175 -1.0964248 -515.78657 0 115298 -515.78657 -515.78657 0.030521607 0.02641838 0.021192072 0.043954368 -515.78657 0 Loop time of 0.44299 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786140335 -515.786568856 -515.786568856 Force two-norm initial, final = 0.219876 4.83834e-05 Force max component initial, final = 0.153114 3.48065e-05 Final line search alpha, max atom move = 1 3.48065e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37289 | 0.37289 | 0.37289 | 0.0 | 84.17 Neigh | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.78 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 2.95 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.11 Other | | 0.03972 | | | 8.97 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 = 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 : 115298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115298 -515.8215 -515.8215 -289.29338 -226.23314 -275.18115 -366.46584 -515.8215 0 115300 -515.82159 -515.82159 -64.903697 -396.80344 -168.8339 370.92625 -515.82159 0 115400 -515.82244 -515.82244 -1.6822713 -3.1396847 2.6845464 -4.5916754 -515.82244 0 115500 -515.82244 -515.82244 0.025646962 0.059954393 -0.062186052 0.079172546 -515.82244 0 115600 -515.82244 -515.82244 0.00085237976 0.00089350725 0.0016194112 4.4220837e-05 -515.82244 0 115680 -515.82244 -515.82244 -0.0002032856 -0.00024810282 -0.00025212954 -0.00010962443 -515.82244 0 Loop time of 0.428885 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821495853 -515.822441045 -515.822441045 Force two-norm initial, final = 0.43037 3.67733e-07 Force max component initial, final = 0.290182 1.99612e-07 Final line search alpha, max atom move = 1 1.99612e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34841 | 0.34841 | 0.34841 | 0.0 | 81.24 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 6.70 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 3.13 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.03777 | | | 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 = 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 : 115680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115680 -515.86522 -515.86522 -339.85035 -197.12341 -329.18583 -493.24181 -515.86522 0 115700 -515.86627 -515.86627 -15.55206 -41.82902 11.232323 -16.059483 -515.86627 0 115800 -515.86639 -515.86639 -8.808942 -30.351181 -0.12450985 4.0488643 -515.86639 0 115900 -515.86639 -515.86639 0.037863748 0.024147825 0.24273091 -0.15328749 -515.86639 0 116000 -515.86639 -515.86639 -0.089227902 -0.13363577 -0.06061114 -0.073436799 -515.86639 0 116068 -515.86639 -515.86639 0.00055443215 0.00090081379 0.00018386098 0.00057862168 -515.86639 0 Loop time of 0.429117 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 = -515.86522386 -515.866394385 -515.866394385 Force two-norm initial, final = 0.518921 2.33775e-06 Force max component initial, final = 0.390489 7.13016e-07 Final line search alpha, max atom move = 1 7.13016e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34771 | 0.34771 | 0.34771 | 0.0 | 81.03 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 7.23 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 3.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.10 Other | | 0.03663 | | | 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: 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 : 116068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116068 -515.90884 -515.90884 -245.81051 51.107457 -328.28458 -460.2544 -515.90884 0 116100 -515.90964 -515.90964 9.606289 48.395045 0.7907425 -20.366921 -515.90964 0 116200 -515.9097 -515.9097 2.2666809 4.9602916 1.6599404 0.17981069 -515.9097 0 116300 -515.9097 -515.9097 -0.92484246 1.2350981 -1.1871511 -2.8224744 -515.9097 0 116400 -515.9097 -515.9097 -0.19457833 -0.59020596 0.34056479 -0.3340938 -515.9097 0 116500 -515.9097 -515.9097 0.1623286 0.051537487 0.27125456 0.16419376 -515.9097 0 116600 -515.9097 -515.9097 -0.028377685 0.008859442 0.0040383692 -0.098030868 -515.9097 0 116700 -515.9097 -515.9097 0.014778369 0.011217982 0.0074611368 0.02565599 -515.9097 0 116759 -515.9097 -515.9097 0.0013031939 -0.011748292 -0.0012697476 0.016927621 -515.9097 0 Loop time of 0.734147 on 1 procs for 691 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90883795 -515.909704299 -515.909704299 Force two-norm initial, final = 0.467702 2.01839e-05 Force max component initial, final = 0.364289 1.33976e-05 Final line search alpha, max atom move = 1 1.33976e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6224 | 0.6224 | 0.6224 | 0.0 | 84.78 Neigh | 0.023685 | 0.023685 | 0.023685 | 0.0 | 3.23 Comm | 0.021246 | 0.021246 | 0.021246 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.06592 | | | 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: 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 = 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 : 116759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116759 -515.9407 -515.9407 -112.54739 267.75182 -304.88522 -300.50878 -515.9407 0 116800 -515.94104 -515.94104 -25.706209 0.32877812 -55.933978 -21.513428 -515.94104 0 116900 -515.94106 -515.94106 0.0098331928 -2.1832557 1.2709866 0.94176867 -515.94106 0 117000 -515.94106 -515.94106 -0.13945579 -1.1789112 -0.29142939 1.0519732 -515.94106 0 117100 -515.94106 -515.94106 0.026832587 0.058180906 0.050494844 -0.028177988 -515.94106 0 117161 -515.94106 -515.94106 -0.0040293626 -0.050974735 0.065171058 -0.026284411 -515.94106 0 Loop time of 0.47509 on 1 procs for 402 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940704413 -515.941064052 -515.941064052 Force two-norm initial, final = 0.407456 7.05963e-05 Force max component initial, final = 0.241272 5.15761e-05 Final line search alpha, max atom move = 1 5.15761e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38126 | 0.38126 | 0.38126 | 0.0 | 80.25 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 7.62 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.13 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04219 | | | 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 = 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 : 117161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117161 -515.95097 -515.95097 33.564797 399.80838 -254.42076 -44.693238 -515.95097 0 117200 -515.95103 -515.95103 0.85744616 1.2766283 0.58101167 0.71469851 -515.95103 0 117300 -515.95103 -515.95103 0.033715372 0.081651409 -0.033721021 0.053215727 -515.95103 0 117400 -515.95103 -515.95103 0.0011478935 0.0002546983 -0.0059967695 0.0091857515 -515.95103 0 117500 -515.95103 -515.95103 1.7749565e-05 1.2305288e-05 2.5198713e-06 3.8423534e-05 -515.95103 0 117595 -515.95103 -515.95103 -1.504502e-09 2.5557589e-09 -2.4436961e-09 -4.6255689e-09 -515.95103 0 Loop time of 0.438563 on 1 procs for 434 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950974944 -515.951026412 -515.951026412 Force two-norm initial, final = 0.376838 1.21079e-11 Force max component initial, final = 0.316364 3.66032e-12 Final line search alpha, max atom move = 1 3.66032e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38178 | 0.38178 | 0.38178 | 0.0 | 87.05 Neigh | 0.0042944 | 0.0042944 | 0.0042944 | 0.0 | 0.98 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 2.78 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03975 | | | 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: 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 = 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 : 117595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117595 -515.93355 -515.93355 170.74989 455.99204 -174.0845 230.34212 -515.93355 0 117600 -515.93371 -515.93371 13.986963 278.41505 -250.24822 13.794062 -515.93371 0 117700 -515.9338 -515.9338 -2.2213322 -6.3330123 3.2916071 -3.6225914 -515.9338 0 117800 -515.9338 -515.9338 -0.0017307244 -0.0044853201 0.056273424 -0.056980278 -515.9338 0 117900 -515.9338 -515.9338 0.13812898 0.1633785 0.17635551 0.074652915 -515.9338 0 117935 -515.9338 -515.9338 -0.0011373581 -0.0024056347 -0.0023545983 0.0013481586 -515.9338 0 Loop time of 0.374552 on 1 procs for 340 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 = -515.933549393 -515.933799701 -515.933799701 Force two-norm initial, final = 0.432236 1.24953e-05 Force max component initial, final = 0.360828 3.1551e-06 Final line search alpha, max atom move = 1 3.1551e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31351 | 0.31351 | 0.31351 | 0.0 | 83.70 Neigh | 0.01784 | 0.01784 | 0.01784 | 0.0 | 4.76 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.93 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.10 Other | | 0.03177 | | | 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 = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117935 -515.88722 -515.88722 263.94291 440.17104 -84.686829 436.34451 -515.88722 0 118000 -515.8882 -515.8882 -2.1596583 -3.6390205 1.8230208 -4.6629753 -515.8882 0 118100 -515.88822 -515.88822 -0.75456205 -2.521114 1.1149055 -0.85747758 -515.88822 0 118200 -515.88822 -515.88822 -0.60349364 -0.18754083 -0.099804308 -1.5231358 -515.88822 0 118300 -515.88822 -515.88822 -1.7808391 -1.8597012 -1.7278825 -1.7549337 -515.88822 0 118362 -515.88822 -515.88822 0.0053008457 0.017362587 0.01681724 -0.01827729 -515.88822 0 Loop time of 0.501594 on 1 procs for 427 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 = -515.887216631 -515.888219859 -515.888219859 Force two-norm initial, final = 0.515847 2.52139e-05 Force max component initial, final = 0.348346 1.44653e-05 Final line search alpha, max atom move = 1 1.44653e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41827 | 0.41827 | 0.41827 | 0.0 | 83.39 Neigh | 0.025088 | 0.025088 | 0.025088 | 0.0 | 5.00 Comm | 0.014733 | 0.014733 | 0.014733 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.04294 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 118362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118362 -515.81478 -515.81478 309.56103 348.28165 -27.609478 608.01092 -515.81478 0 118400 -515.81687 -515.81687 -3.9418157 95.318801 -67.660448 -39.4838 -515.81687 0 118500 -515.81694 -515.81694 -0.076839102 -3.9892944 9.4046572 -5.6458801 -515.81694 0 118600 -515.81694 -515.81694 -0.08958485 0.081225115 0.55797249 -0.90795216 -515.81694 0 118700 -515.81694 -515.81694 -0.0063795272 -0.0021348241 -0.0038891695 -0.013114588 -515.81694 0 118800 -515.81694 -515.81694 -1.675475e-06 3.5956943e-05 -2.2021687e-05 -1.896168e-05 -515.81694 0 118898 -515.81694 -515.81694 3.0615068e-07 2.6901026e-07 3.6042188e-07 2.8901991e-07 -515.81694 0 Loop time of 0.585498 on 1 procs for 536 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 = -515.814779186 -515.816943793 -515.816943793 Force two-norm initial, final = 0.595546 4.33131e-10 Force max component initial, final = 0.481269 2.85375e-10 Final line search alpha, max atom move = 1 2.85375e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48453 | 0.48453 | 0.48453 | 0.0 | 82.75 Neigh | 0.0271 | 0.0271 | 0.0271 | 0.0 | 4.63 Comm | 0.017562 | 0.017562 | 0.017562 | 0.0 | 3.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.0556 | | | 9.50 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: 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 = 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 : 118898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118898 -515.7203 -515.7203 323.44954 191.41005 -5.7425753 784.68113 -515.7203 0 118900 -515.72046 -515.72046 44.02061 143.04064 240.53197 -251.51078 -515.72046 0 119000 -515.72371 -515.72371 -0.87648186 0.14247696 0.33637078 -3.1082933 -515.72371 0 119100 -515.72371 -515.72371 -0.27241886 -0.22203791 -0.66630801 0.071089329 -515.72371 0 119200 -515.72371 -515.72371 -0.74933337 -0.57688287 -1.0280357 -0.64308148 -515.72371 0 119300 -515.72371 -515.72371 -0.0010828518 -0.0024912877 0.0018577375 -0.0026150052 -515.72371 0 119322 -515.72371 -515.72371 -0.021185906 -0.025885084 -0.016197021 -0.021475613 -515.72371 0 Loop time of 0.506652 on 1 procs for 424 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 = -515.720303482 -515.723710679 -515.723710679 Force two-norm initial, final = 0.694653 3.20597e-05 Force max component initial, final = 0.621273 2.05006e-05 Final line search alpha, max atom move = 1 2.05006e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41688 | 0.41688 | 0.41688 | 0.0 | 82.28 Neigh | 0.029188 | 0.029188 | 0.029188 | 0.0 | 5.76 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 3.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04461 | | | 8.80 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: 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 : 119322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119322 -515.60927 -515.60927 376.48847 111.77024 51.821197 965.87396 -515.60927 0 119400 -515.61422 -515.61422 1.5826818 11.857813 6.2890052 -13.398773 -515.61422 0 119500 -515.61426 -515.61426 0.049160273 -0.030374703 0.11446629 0.063389232 -515.61426 0 119600 -515.61426 -515.61426 0.32709381 0.075403543 0.62835366 0.27752421 -515.61426 0 119687 -515.61426 -515.61426 0.013306808 0.012195653 0.033727559 -0.0060027893 -515.61426 0 Loop time of 0.381779 on 1 procs for 365 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 = -515.60926526 -515.614259715 -515.614259715 Force two-norm initial, final = 0.835593 7.71123e-05 Force max component initial, final = 0.764947 2.672e-05 Final line search alpha, max atom move = 1 2.672e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3159 | 0.3159 | 0.3159 | 0.0 | 82.74 Neigh | 0.022174 | 0.022174 | 0.022174 | 0.0 | 5.81 Comm | 0.011427 | 0.011427 | 0.011427 | 0.0 | 2.99 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.10 Other | | 0.03186 | | | 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 = 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 : 119687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119687 -515.49096 -515.49096 408.76602 44.202235 91.975843 1090.12 -515.49096 0 119700 -515.49586 -515.49586 97.121036 -328.3086 542.21227 77.459437 -515.49586 0 119800 -515.49707 -515.49707 -6.6494504 -14.015058 -10.326617 4.3933242 -515.49707 0 119900 -515.49708 -515.49708 1.4982992 4.1185716 -0.66216262 1.0384887 -515.49708 0 120000 -515.49708 -515.49708 0.17830169 -1.7439874 -1.6555149 3.9344074 -515.49708 0 120100 -515.49708 -515.49708 0.14521618 0.16329274 0.10203841 0.17031739 -515.49708 0 120200 -515.49708 -515.49708 6.8862956e-05 -0.00037699298 -0.0010799002 0.0016634821 -515.49708 0 120224 -515.49708 -515.49708 0.00048900309 0.00048089312 0.00039467834 0.00059143782 -515.49708 0 Loop time of 0.642612 on 1 procs for 537 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 = -515.490955079 -515.497078997 -515.497078997 Force two-norm initial, final = 0.935853 6.97414e-07 Force max component initial, final = 0.863658 4.68555e-07 Final line search alpha, max atom move = 1 4.68555e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52045 | 0.52045 | 0.52045 | 0.0 | 80.99 Neigh | 0.047281 | 0.047281 | 0.047281 | 0.0 | 7.36 Comm | 0.018859 | 0.018859 | 0.018859 | 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 | | 0.05524 | | | 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 = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120224 -515.37063 -515.37063 310.9331 -173.24423 23.058068 1082.9855 -515.37063 0 120300 -515.37647 -515.37647 -9.9838382 -12.981796 -9.2699775 -7.6997411 -515.37647 0 120400 -515.37655 -515.37655 1.536605 5.8133795 -1.4651582 0.26159374 -515.37655 0 120500 -515.37655 -515.37655 0.40350516 0.45953821 0.22762214 0.52335514 -515.37655 0 120600 -515.37655 -515.37655 -0.00075972495 0.00085168812 -0.0019347011 -0.0011961619 -515.37655 0 120666 -515.37655 -515.37655 1.0558724e-05 9.832173e-06 9.9389071e-06 1.1905093e-05 -515.37655 0 Loop time of 0.508889 on 1 procs for 442 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 = -515.370628732 -515.376552812 -515.376552812 Force two-norm initial, final = 0.934442 1.46158e-08 Force max component initial, final = 0.858355 9.43471e-09 Final line search alpha, max atom move = 1 9.43471e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40651 | 0.40651 | 0.40651 | 0.0 | 79.88 Neigh | 0.041234 | 0.041234 | 0.041234 | 0.0 | 8.10 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.26 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.10 Other | | 0.04399 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 120666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120666 -515.24982 -515.24982 278.80264 -239.68099 0.13864142 1075.9503 -515.24982 0 120700 -515.2552 -515.2552 126.67716 -86.065175 75.638511 390.45813 -515.2552 0 120800 -515.25557 -515.25557 -0.24407655 -1.8224966 -10.377147 11.467414 -515.25557 0 120900 -515.25558 -515.25558 0.53286361 0.65574419 0.38163943 0.56120723 -515.25558 0 121000 -515.25558 -515.25558 -0.074800202 -0.10984792 -0.038756993 -0.075795694 -515.25558 0 121100 -515.25558 -515.25558 3.6976631e-06 0.00084692749 -0.00038504274 -0.00045079176 -515.25558 0 121200 -515.25558 -515.25558 6.0459276e-09 3.1139021e-08 2.0404215e-08 -3.3405454e-08 -515.25558 0 121238 -515.25558 -515.25558 6.8865666e-09 6.9266088e-09 4.2397836e-09 9.4933074e-09 -515.25558 0 Loop time of 0.620631 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 = -515.249821168 -515.255578106 -515.255578106 Force two-norm initial, final = 0.934781 1.62403e-11 Force max component initial, final = 0.853082 7.52597e-12 Final line search alpha, max atom move = 1 7.52597e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51034 | 0.51034 | 0.51034 | 0.0 | 82.23 Neigh | 0.03646 | 0.03646 | 0.03646 | 0.0 | 5.87 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 3.05 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.05413 | | | 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 = 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 : 121238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121238 -515.13442 -515.13442 306.15498 -188.88166 37.609529 1069.7371 -515.13442 0 121300 -515.13982 -515.13982 -158.64868 -54.834933 -164.24891 -256.8622 -515.13982 0 121400 -515.14002 -515.14002 10.09216 6.4854083 5.4791096 18.311963 -515.14002 0 121500 -515.14002 -515.14002 -1.5270118 2.2127994 -2.3230247 -4.4708102 -515.14002 0 121600 -515.14002 -515.14002 -0.020995906 -0.58355037 0.73814623 -0.21758357 -515.14002 0 121700 -515.14002 -515.14002 0.081631439 0.25942431 -0.084147206 0.069617218 -515.14002 0 121789 -515.14002 -515.14002 -0.0055985256 -0.0056633289 -0.0063191104 -0.0048131375 -515.14002 0 Loop time of 0.62312 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134418863 -515.140021818 -515.140021818 Force two-norm initial, final = 0.918997 1.17336e-05 Force max component initial, final = 0.848458 5.01377e-06 Final line search alpha, max atom move = 1 5.01377e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 80.47 Neigh | 0.047687 | 0.047687 | 0.047687 | 0.0 | 7.65 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05374 | | | 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 = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121789 -515.03066 -515.03066 353.9026 -73.037655 86.227945 1048.5175 -515.03066 0 121800 -515.03449 -515.03449 60.558849 49.440157 51.980824 80.255567 -515.03449 0 121900 -515.03594 -515.03594 0.77828573 -4.0521216 -3.2750409 9.6620197 -515.03594 0 122000 -515.03598 -515.03598 0.14289205 -0.93787894 -1.3302824 2.6968375 -515.03598 0 122100 -515.03598 -515.03598 -0.41219355 -0.31935184 -0.39382464 -0.52340417 -515.03598 0 122200 -515.03598 -515.03598 0.010466544 -0.028596473 0.069537927 -0.0095418224 -515.03598 0 122289 -515.03598 -515.03598 -0.001319265 -0.00055697815 -0.0032235056 -0.00017731131 -515.03598 0 Loop time of 0.559837 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030659166 -515.035983775 -515.035983775 Force two-norm initial, final = 0.888292 2.66421e-06 Force max component initial, final = 0.831959 2.5588e-06 Final line search alpha, max atom move = 1 2.5588e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 81.15 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 6.88 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 3.11 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.0489 | | | 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 = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122289 -514.94448 -514.94448 424.16769 115.68515 131.84622 1024.9717 -514.94448 0 122300 -514.94795 -514.94795 -28.076617 -163.68985 -24.384575 103.84458 -514.94795 0 122400 -514.94952 -514.94952 -5.8624925 -12.212132 2.9436597 -8.3190057 -514.94952 0 122500 -514.94954 -514.94954 -0.36123719 -1.0067677 -1.7544259 1.677482 -514.94954 0 122600 -514.94954 -514.94954 -1.9486551 -2.2858625 -2.0703757 -1.489727 -514.94954 0 122700 -514.94954 -514.94954 0.14669008 0.61882077 -0.24520971 0.066459167 -514.94954 0 122800 -514.94954 -514.94954 0.0056196894 0.0011054915 0.0054124502 0.010341126 -514.94954 0 122892 -514.94954 -514.94954 0.00060764322 0.0026115244 0.00029341198 -0.0010820067 -514.94954 0 Loop time of 0.651638 on 1 procs for 603 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 = -514.944481042 -514.949544487 -514.949544487 Force two-norm initial, final = 0.869716 2.29851e-06 Force max component initial, final = 0.813648 2.07419e-06 Final line search alpha, max atom move = 1 2.07419e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53978 | 0.53978 | 0.53978 | 0.0 | 82.83 Neigh | 0.033178 | 0.033178 | 0.033178 | 0.0 | 5.09 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 3.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.05791 | | | 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: 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 = 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 : 122892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122892 -514.88167 -514.88167 494.60607 325.88696 166.70747 991.22379 -514.88167 0 122900 -514.88465 -514.88465 234.19738 117.46406 559.37762 25.750452 -514.88465 0 123000 -514.88631 -514.88631 3.5029393 -11.648937 6.9111121 15.246643 -514.88631 0 123100 -514.88638 -514.88638 1.5882634 1.5011791 0.53828394 2.725327 -514.88638 0 123200 -514.88639 -514.88639 0.20672278 -0.52107654 0.51505611 0.62618878 -514.88639 0 123300 -514.88639 -514.88639 0.0012808405 0.080725466 -0.062321623 -0.014561321 -514.88639 0 123400 -514.88639 -514.88639 5.5975926e-06 -9.0400343e-05 0.00021471335 -0.00010752023 -514.88639 0 123500 -514.88639 -514.88639 5.6206331e-07 2.0302612e-06 2.2578399e-06 -2.6019111e-06 -514.88639 0 123600 -514.88639 -514.88639 -2.0875584e-08 -3.0827794e-08 -1.1727026e-08 -2.0071931e-08 -514.88639 0 123651 -514.88639 -514.88639 6.2021049e-09 -3.6827101e-09 1.4358932e-08 7.9300923e-09 -514.88639 0 Loop time of 0.815231 on 1 procs for 759 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881669654 -514.886385783 -514.886385783 Force two-norm initial, final = 0.873948 1.60981e-11 Force max component initial, final = 0.78728 1.14116e-11 Final line search alpha, max atom move = 1 1.14116e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67224 | 0.67224 | 0.67224 | 0.0 | 82.46 Neigh | 0.045058 | 0.045058 | 0.045058 | 0.0 | 5.53 Comm | 0.024753 | 0.024753 | 0.024753 | 0.0 | 3.04 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.07217 | | | 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: 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 : 123651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123651 -514.84428 -514.84428 431.29962 278.16452 167.3691 848.36525 -514.84428 0 123700 -514.84718 -514.84718 -32.212536 -24.023055 -37.132469 -35.482084 -514.84718 0 123800 -514.84754 -514.84754 -1.7166881 -20.255414 5.4047422 9.7006079 -514.84754 0 123900 -514.84754 -514.84754 2.2105904 2.5509968 0.65367555 3.427099 -514.84754 0 124000 -514.84754 -514.84754 0.63293822 0.85888921 -0.98121888 2.0211443 -514.84754 0 124100 -514.84754 -514.84754 -0.024295433 0.045925548 -0.044779065 -0.074032781 -514.84754 0 124176 -514.84754 -514.84754 -0.016730239 0.0068217578 -0.064991671 0.0079791973 -514.84754 0 Loop time of 0.577941 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844275402 -514.847542864 -514.847542864 Force two-norm initial, final = 0.745852 5.45463e-05 Force max component initial, final = 0.674228 5.16789e-05 Final line search alpha, max atom move = 1 5.16789e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4691 | 0.4691 | 0.4691 | 0.0 | 81.17 Neigh | 0.040268 | 0.040268 | 0.040268 | 0.0 | 6.97 Comm | 0.01795 | 0.01795 | 0.01795 | 0.0 | 3.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.04994 | | | 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: 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 = 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 : 124176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124176 -514.82426 -514.82426 236.63912 21.731131 106.46619 581.72003 -514.82426 0 124200 -514.82537 -514.82537 -24.144757 -2.397138 -9.6161493 -60.420984 -514.82537 0 124300 -514.82562 -514.82562 0.63059246 -2.0514574 -0.81344294 4.7566778 -514.82562 0 124400 -514.82562 -514.82562 0.026233628 0.24600557 -0.20661943 0.039314749 -514.82562 0 124500 -514.82562 -514.82562 0.10165196 0.085234552 0.11582585 0.10389549 -514.82562 0 124582 -514.82562 -514.82562 -0.0010696421 0.00026354207 -0.00041821638 -0.0030542519 -514.82562 0 Loop time of 0.458844 on 1 procs for 406 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.824261297 -514.825618344 -514.825618344 Force two-norm initial, final = 0.483764 3.12345e-06 Force max component initial, final = 0.462561 2.42857e-06 Final line search alpha, max atom move = 1 2.42857e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3747 | 0.3747 | 0.3747 | 0.0 | 81.66 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 6.23 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 3.08 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.12 Other | | 0.0408 | | | 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: 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 : 124582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124582 -514.81534 -514.81534 117.83269 11.550058 23.931434 318.01659 -514.81534 0 124600 -514.81562 -514.81562 -6.5988415 -38.581909 4.2288478 14.556537 -514.81562 0 124700 -514.8157 -514.8157 1.6444016 5.9491035 -6.8090078 5.7931093 -514.8157 0 124800 -514.8157 -514.8157 0.40241785 0.41584844 0.41088577 0.38051936 -514.8157 0 124900 -514.8157 -514.8157 -0.09490892 -0.16651944 -0.025072286 -0.093135036 -514.8157 0 125000 -514.8157 -514.8157 -0.0016213463 -0.0016074809 -8.8371882e-06 -0.0032477207 -514.8157 0 125042 -514.8157 -514.8157 -0.00028036764 0.00031818392 -0.00054876922 -0.00061051763 -514.8157 0 Loop time of 0.504499 on 1 procs for 460 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 = -514.815344378 -514.815698652 -514.815698652 Force two-norm initial, final = 0.259902 7.02954e-07 Force max component initial, final = 0.252954 4.85602e-07 Final line search alpha, max atom move = 1 4.85602e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42294 | 0.42294 | 0.42294 | 0.0 | 83.83 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 4.27 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 2.94 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04454 | | | 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: 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 = 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 : 125042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125042 -514.81592 -514.81592 7.434294 16.161374 -8.865857 15.007364 -514.81592 0 125100 -514.81592 -514.81592 0.45702698 0.5890884 0.47535841 0.30663413 -514.81592 0 125200 -514.81592 -514.81592 -0.00065355939 0.0038967935 0.0022823287 -0.0081398004 -514.81592 0 125222 -514.81592 -514.81592 -0.011597889 -0.030800456 0.05685513 -0.06084834 -514.81592 0 Loop time of 0.191205 on 1 procs for 180 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 = -514.815918523 -514.815919613 -514.815919613 Force two-norm initial, final = 0.0192357 7.11979e-05 Force max component initial, final = 0.0128569 4.84068e-05 Final line search alpha, max atom move = 1 4.84068e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16819 | 0.16819 | 0.16819 | 0.0 | 87.96 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.48 Comm | 0.005084 | 0.005084 | 0.005084 | 0.0 | 2.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.13 Other | | 0.01672 | | | 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 = 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 : 125222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125222 -514.82543 -514.82543 -98.918857 17.870585 -32.359867 -282.26729 -514.82543 0 125300 -514.82567 -514.82567 -4.1799143 -1.5240326 -6.9826445 -4.0330659 -514.82567 0 125400 -514.82567 -514.82567 0.60595754 1.1728228 0.37158848 0.2734614 -514.82567 0 125500 -514.82567 -514.82567 0.22798198 0.11017212 0.73384496 -0.16007115 -514.82567 0 125600 -514.82567 -514.82567 -0.00076400244 -0.1835733 -0.090800688 0.27208198 -514.82567 0 125700 -514.82567 -514.82567 -0.005121874 -0.0061366588 -0.0034813962 -0.0057475671 -514.82567 0 125726 -514.82567 -514.82567 -0.0022592194 -0.0033837019 0.00024334514 -0.0036373016 -514.82567 0 Loop time of 0.549436 on 1 procs for 504 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 = -514.825426046 -514.825672075 -514.825672075 Force two-norm initial, final = 0.231256 4.20349e-06 Force max component initial, final = 0.224554 2.89367e-06 Final line search alpha, max atom move = 1 2.89367e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46424 | 0.46424 | 0.46424 | 0.0 | 84.49 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.43 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.10 Other | | 0.04913 | | | 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 = 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 : 125726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125726 -514.8446 -514.8446 -215.91561 7.5468786 -101.75916 -553.53455 -514.8446 0 125800 -514.8456 -514.8456 -26.731395 -64.824362 -14.521893 -0.84792942 -514.8456 0 125900 -514.84566 -514.84566 -1.758441 0.53220214 -9.2334512 3.425926 -514.84566 0 126000 -514.84566 -514.84566 -0.26455956 -0.79327894 -1.7054299 1.7050301 -514.84566 0 126100 -514.84566 -514.84566 0.30617619 -0.31919735 -0.032773101 1.270499 -514.84566 0 126200 -514.84566 -514.84566 -0.074373105 -0.079313804 -0.11481775 -0.028987759 -514.84566 0 126300 -514.84566 -514.84566 0.007355334 -0.003609195 0.0083012334 0.017373964 -514.84566 0 126353 -514.84566 -514.84566 -0.00055826323 -0.00063488616 -0.0005371714 -0.00050273214 -514.84566 0 Loop time of 0.726118 on 1 procs for 627 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 = -514.844600073 -514.845657004 -514.845657004 Force two-norm initial, final = 0.45849 9.41733e-07 Force max component initial, final = 0.440306 5.04863e-07 Final line search alpha, max atom move = 1 5.04863e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59014 | 0.59014 | 0.59014 | 0.0 | 81.27 Neigh | 0.053992 | 0.053992 | 0.053992 | 0.0 | 7.44 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 3.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.05929 | | | 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: 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 = 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 : 126353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126353 -514.87662 -514.87662 -402.94778 -178.26299 -177.40727 -853.17309 -514.87662 0 126400 -514.8792 -514.8792 -20.288548 54.931928 -110.06559 -5.7319811 -514.8792 0 126500 -514.87953 -514.87953 -10.173876 -6.0017106 -11.144522 -13.375397 -514.87953 0 126600 -514.87954 -514.87954 -3.1486682 -6.6570106 -3.7197357 0.93074161 -514.87954 0 126700 -514.87954 -514.87954 -0.098672568 -0.34703503 -0.82541764 0.87643497 -514.87954 0 126731 -514.87954 -514.87954 -0.0038708581 0.0071826296 0.054000977 -0.072796181 -514.87954 0 Loop time of 0.419251 on 1 procs for 378 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 = -514.876620512 -514.879539173 -514.879539173 Force two-norm initial, final = 0.72632 7.27619e-05 Force max component initial, final = 0.678475 5.78879e-05 Final line search alpha, max atom move = 1 5.78879e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32597 | 0.32597 | 0.32597 | 0.0 | 77.75 Neigh | 0.044135 | 0.044135 | 0.044135 | 0.0 | 10.53 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 3.30 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03485 | | | 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: 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 = 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 : 126731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126731 -514.93059 -514.93059 -573.56858 -382.71003 -204.32281 -1133.6729 -514.93059 0 126800 -514.93577 -514.93577 -19.417504 -40.918553 114.41209 -131.74605 -514.93577 0 126900 -514.93609 -514.93609 6.2871249 7.0462456 3.59089 8.2242391 -514.93609 0 127000 -514.9361 -514.9361 1.715616 1.7473845 3.8335102 -0.43404665 -514.9361 0 127100 -514.9361 -514.9361 2.6822616 3.0339406 3.3418478 1.6709966 -514.9361 0 127200 -514.9361 -514.9361 0.0065303504 -0.020453553 0.043926209 -0.0038816046 -514.9361 0 127300 -514.9361 -514.9361 0.008782794 -0.0044885003 0.02013701 0.010699873 -514.9361 0 127400 -514.9361 -514.9361 0.00064937093 0.001393791 6.4402341e-05 0.00048991946 -514.9361 0 127478 -514.9361 -514.9361 5.3330862e-07 -1.8399177e-05 -1.883056e-05 3.8829663e-05 -514.9361 0 Loop time of 0.864585 on 1 procs for 747 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 = -514.93059298 -514.936096988 -514.936096988 Force two-norm initial, final = 0.992644 5.72562e-08 Force max component initial, final = 0.901095 3.0861e-08 Final line search alpha, max atom move = 1 3.0861e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70118 | 0.70118 | 0.70118 | 0.0 | 81.10 Neigh | 0.064259 | 0.064259 | 0.064259 | 0.0 | 7.43 Comm | 0.026238 | 0.026238 | 0.026238 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.07194 | | | 8.32 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: 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 = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127478 -515.01077 -515.01077 -555.12703 -230.41851 -181.99153 -1252.9711 -515.01077 0 127500 -515.01571 -515.01571 65.857043 18.493927 202.50434 -23.427142 -515.01571 0 127600 -515.01725 -515.01725 -38.024653 -53.310457 -79.378435 18.614932 -515.01725 0 127700 -515.01729 -515.01729 3.9922659 8.2090041 1.8996849 1.8681087 -515.01729 0 127800 -515.01729 -515.01729 -0.68388113 -0.7275382 -0.7713961 -0.5527091 -515.01729 0 127900 -515.01729 -515.01729 0.33264683 0.36278651 0.61245468 0.022699288 -515.01729 0 128000 -515.01729 -515.01729 0.18496688 0.27711102 0.073424043 0.20436557 -515.01729 0 128100 -515.01729 -515.01729 0.05171656 0.094904565 0.012720122 0.047524994 -515.01729 0 128117 -515.01729 -515.01729 -0.0087910156 -0.012567401 -0.012684274 -0.0011213713 -515.01729 0 Loop time of 0.695696 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010773102 -515.017292808 -515.017292808 Force two-norm initial, final = 1.05745 2.40499e-05 Force max component initial, final = 0.995237 1.00689e-05 Final line search alpha, max atom move = 1 1.00689e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55561 | 0.55561 | 0.55561 | 0.0 | 79.86 Neigh | 0.058601 | 0.058601 | 0.058601 | 0.0 | 8.42 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 3.19 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.05846 | | | 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: 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 = 121 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128117 -515.11141 -515.11141 -494.15647 -32.083446 -137.11054 -1313.2754 -515.11141 0 128200 -515.11812 -515.11812 -6.871756 71.621141 -61.182583 -31.053827 -515.11812 0 128300 -515.11826 -515.11826 -6.8800865 -9.1291257 -13.99692 2.4857863 -515.11826 0 128400 -515.11827 -515.11827 -1.1234442 -7.000893 2.5415631 1.0889973 -515.11827 0 128500 -515.11827 -515.11827 -0.039735004 -0.19392548 -0.023363837 0.098084304 -515.11827 0 128600 -515.11827 -515.11827 0.032827816 -0.0037497085 0.042836641 0.059396516 -515.11827 0 128698 -515.11827 -515.11827 -0.00043798013 -0.00073192719 -0.00044506833 -0.00013694487 -515.11827 0 Loop time of 0.658954 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111406859 -515.118268329 -515.118268329 Force two-norm initial, final = 1.08983 6.96067e-07 Force max component initial, final = 1.04246 5.80605e-07 Final line search alpha, max atom move = 1 5.80605e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52011 | 0.52011 | 0.52011 | 0.0 | 78.93 Neigh | 0.061205 | 0.061205 | 0.061205 | 0.0 | 9.29 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 3.20 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.05577 | | | 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: 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 = 124 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 : 128698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128698 -515.22573 -515.22573 -449.41141 96.330094 -86.211151 -1358.3532 -515.22573 0 128700 -515.22607 -515.22607 -171.82363 -282.51291 -267.22367 34.265669 -515.22607 0 128800 -515.23282 -515.23282 -9.5035312 -4.9476604 26.051641 -49.614575 -515.23282 0 128900 -515.23285 -515.23285 -0.90400304 2.0315481 -4.0829985 -0.66055879 -515.23285 0 129000 -515.23285 -515.23285 0.92740692 -0.67392116 2.4495785 1.0065634 -515.23285 0 129100 -515.23285 -515.23285 0.07879681 0.2870954 -0.080568693 0.029863721 -515.23285 0 129200 -515.23285 -515.23285 -0.013288161 -0.05419726 -0.0137221 0.028054878 -515.23285 0 129300 -515.23285 -515.23285 -0.00075877404 -0.0023685631 0.0057410485 -0.0056488076 -515.23285 0 129341 -515.23285 -515.23285 0.0021312187 0.0017270144 0.0019183148 0.002748327 -515.23285 0 Loop time of 0.660334 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225725966 -515.232851852 -515.232851852 Force two-norm initial, final = 1.12895 3.85402e-06 Force max component initial, final = 1.07763 2.18057e-06 Final line search alpha, max atom move = 1 2.18057e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54509 | 0.54509 | 0.54509 | 0.0 | 82.55 Neigh | 0.036949 | 0.036949 | 0.036949 | 0.0 | 5.60 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 3.05 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05732 | | | 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 = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129341 -515.34736 -515.34736 -421.48847 155.953 -37.958925 -1382.4595 -515.34736 0 129400 -515.35422 -515.35422 10.464648 33.664107 -40.885052 38.61489 -515.35422 0 129500 -515.35462 -515.35462 -2.5168105 -11.515938 15.895167 -11.929661 -515.35462 0 129600 -515.35463 -515.35463 -1.6497983 -2.0447495 -1.1298765 -1.774769 -515.35463 0 129700 -515.35463 -515.35463 0.4730218 0.57276172 0.5743476 0.27195609 -515.35463 0 129800 -515.35463 -515.35463 0.003474495 0.0099813037 0.013472382 -0.013030201 -515.35463 0 129900 -515.35463 -515.35463 0.00015210266 -2.2834194e-05 0.0006657862 -0.00018664402 -515.35463 0 130000 -515.35463 -515.35463 7.4170537e-05 5.2180075e-05 0.00012184782 4.8483715e-05 -515.35463 0 130035 -515.35463 -515.35463 3.4897148e-06 3.7617553e-06 8.0900882e-08 6.6264883e-06 -515.35463 0 Loop time of 0.735543 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347364226 -515.354633637 -515.354633637 Force two-norm initial, final = 1.15395 1.81044e-08 Force max component initial, final = 1.09622 5.2552e-09 Final line search alpha, max atom move = 1 5.2552e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59952 | 0.59952 | 0.59952 | 0.0 | 81.51 Neigh | 0.04706 | 0.04706 | 0.04706 | 0.0 | 6.40 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 3.15 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06488 | | | 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 = 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 : 130035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130035 -515.46991 -515.46991 -444.10297 122.46096 -34.797347 -1419.9725 -515.46991 0 130100 -515.47742 -515.47742 -165.50322 -47.551742 -206.82024 -242.13769 -515.47742 0 130200 -515.47772 -515.47772 0.82462171 1.4238089 0.41584435 0.6342119 -515.47772 0 130300 -515.47772 -515.47772 -0.49087685 -1.2372292 0.070940165 -0.30634148 -515.47772 0 130365 -515.47772 -515.47772 0.02538337 0.019402754 0.099172306 -0.042424951 -515.47772 0 Loop time of 0.382279 on 1 procs for 330 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 = -515.469912363 -515.477723175 -515.477723175 Force two-norm initial, final = 1.18312 0.000113204 Force max component initial, final = 1.12547 7.85712e-05 Final line search alpha, max atom move = 1 7.85712e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28838 | 0.28838 | 0.28838 | 0.0 | 75.44 Neigh | 0.049304 | 0.049304 | 0.049304 | 0.0 | 12.90 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.40 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03111 | | | 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 = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130365 -515.59283 -515.59283 -673.72579 -161.79116 -110.94386 -1748.4424 -515.59283 0 130400 -515.60224 -515.60224 85.96964 -19.657387 -76.093276 353.65958 -515.60224 0 130500 -515.60381 -515.60381 23.213083 17.909037 4.1505482 47.579663 -515.60381 0 130600 -515.60387 -515.60387 -2.6062837 2.9063153 2.0982252 -12.823392 -515.60387 0 130700 -515.60387 -515.60387 1.6706322 2.3992504 1.54182 1.0708263 -515.60387 0 130800 -515.60388 -515.60388 0.060982951 0.30985339 -0.010813478 -0.11609106 -515.60388 0 130900 -515.60388 -515.60388 0.02315205 0.099149763 0.048271508 -0.077965123 -515.60388 0 130979 -515.60388 -515.60388 -0.015613203 0.015984948 -0.044526084 -0.018298474 -515.60388 0 Loop time of 0.683361 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592833967 -515.603875176 -515.603875176 Force two-norm initial, final = 1.44672 4.44879e-05 Force max component initial, final = 1.38517 3.52519e-05 Final line search alpha, max atom move = 1 3.52519e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54394 | 0.54394 | 0.54394 | 0.0 | 79.60 Neigh | 0.057452 | 0.057452 | 0.057452 | 0.0 | 8.41 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.24 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.10 Other | | 0.05905 | | | 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: 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 = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130979 -515.7225 -515.7225 -724.99645 -266.29182 -79.567613 -1829.1299 -515.7225 0 131000 -515.73183 -515.73183 -8.188175 -2.7298918 -13.368055 -8.4665778 -515.73183 0 131100 -515.73334 -515.73334 -0.55247252 22.898161 -29.500082 4.9445035 -515.73334 0 131200 -515.73336 -515.73336 3.2209986 3.5571681 3.2526765 2.8531511 -515.73336 0 131300 -515.73337 -515.73337 -1.2295967 -1.7611391 -0.82936499 -1.0982859 -515.73337 0 131400 -515.73337 -515.73337 -1.0722395 -0.78645449 -0.26074168 -2.1695223 -515.73337 0 131500 -515.73337 -515.73337 -0.035882009 0.014716137 -0.042319617 -0.080042548 -515.73337 0 131600 -515.73337 -515.73337 -0.05744245 -0.032376674 -0.052309717 -0.087640959 -515.73337 0 131700 -515.73337 -515.73337 -0.00045991949 -0.013399111 0.010143188 0.0018761642 -515.73337 0 131721 -515.73337 -515.73337 -0.0088556106 0.020091869 -0.032281654 -0.014377047 -515.73337 0 Loop time of 0.78448 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722496613 -515.733367359 -515.733367359 Force two-norm initial, final = 1.51531 3.22436e-05 Force max component initial, final = 1.44811 2.55405e-05 Final line search alpha, max atom move = 1 2.55405e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64596 | 0.64596 | 0.64596 | 0.0 | 82.34 Neigh | 0.042778 | 0.042778 | 0.042778 | 0.0 | 5.45 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 3.08 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.07061 | | | 9.00 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 131721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131721 -515.8454 -515.8454 -622.87048 -303.8693 -1.650272 -1563.0919 -515.8454 0 131800 -515.85258 -515.85258 -12.481197 -60.544132 -5.9978444 29.098384 -515.85258 0 131900 -515.85277 -515.85277 -1.9646269 6.9615713 -1.219321 -11.636131 -515.85277 0 132000 -515.85278 -515.85278 0.36802152 -0.44907043 4.8475707 -3.2944358 -515.85278 0 132100 -515.85278 -515.85278 -0.41451371 0.45604008 0.54000343 -2.2395846 -515.85278 0 132200 -515.85278 -515.85278 0.27553338 1.4886585 -0.60478798 -0.057270341 -515.85278 0 132300 -515.85278 -515.85278 0.15751843 0.18770925 0.61655004 -0.33170399 -515.85278 0 132400 -515.85278 -515.85278 0.040705119 -0.22612148 0.072210743 0.27602609 -515.85278 0 132500 -515.85278 -515.85278 -0.00057950986 -0.010700155 -0.0061996581 0.015161283 -515.85278 0 132600 -515.85278 -515.85278 -0.0040780044 -0.0032986654 -0.0041365721 -0.0047987757 -515.85278 0 132700 -515.85278 -515.85278 -3.6827195e-07 4.4700659e-05 -2.7281872e-05 -1.8523603e-05 -515.85278 0 132800 -515.85278 -515.85278 1.3378967e-07 -9.8356714e-07 1.6769693e-06 -2.9203318e-07 -515.85278 0 132841 -515.85278 -515.85278 -2.6922953e-07 -3.5135405e-07 -1.0823314e-07 -3.4810139e-07 -515.85278 0 Loop time of 1.20684 on 1 procs for 1120 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 = -515.845400789 -515.852776843 -515.852776843 Force two-norm initial, final = 1.30548 4.13507e-10 Force max component initial, final = 1.23669 2.77836e-10 Final line search alpha, max atom move = 1 2.77836e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 83.28 Neigh | 0.055046 | 0.055046 | 0.055046 | 0.0 | 4.56 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 3.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.10 Other | | 0.1084 | | | 8.98 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 132841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132841 -515.9458 -515.9458 -544.75451 -452.77433 36.098248 -1217.5875 -515.9458 0 132900 -515.95006 -515.95006 15.567586 13.777959 18.55058 14.374219 -515.95006 0 133000 -515.95022 -515.95022 -4.6162277 -11.167519 -10.285649 7.6044844 -515.95022 0 133100 -515.95022 -515.95022 -0.13362834 0.53586073 2.0801401 -3.0168859 -515.95022 0 133200 -515.95022 -515.95022 0.01049537 0.0091280306 -0.01709867 0.039456749 -515.95022 0 133250 -515.95022 -515.95022 0.0062614433 0.0010199941 -0.033255647 0.051019983 -515.95022 0 Loop time of 0.469336 on 1 procs for 409 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 = -515.945802008 -515.950222225 -515.950222225 Force two-norm initial, final = 1.0651 5.20669e-05 Force max component initial, final = 0.962869 4.03481e-05 Final line search alpha, max atom move = 1 4.03481e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38458 | 0.38458 | 0.38458 | 0.0 | 81.94 Neigh | 0.031156 | 0.031156 | 0.031156 | 0.0 | 6.64 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 2.95 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.11 Other | | 0.03913 | | | 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 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 : 133250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133250 -516.015 -516.015 -395.55997 -520.3262 143.1491 -809.50279 -516.015 0 133300 -516.01683 -516.01683 -25.168011 24.155274 -39.643059 -60.016249 -516.01683 0 133400 -516.01694 -516.01694 -0.40440956 -0.12952255 3.2308623 -4.3145684 -516.01694 0 133500 -516.01694 -516.01694 0.16175983 2.3431186 -2.1127172 0.25487808 -516.01694 0 133600 -516.01694 -516.01694 0.09423531 -0.44055214 0.0093959323 0.71386213 -516.01694 0 133700 -516.01694 -516.01694 0.0013187672 0.0029117379 0.00065696442 0.00038759936 -516.01694 0 133748 -516.01694 -516.01694 0.00044307517 -0.0010737887 0.00057209089 0.0018309233 -516.01694 0 Loop time of 0.507515 on 1 procs for 498 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 = -516.014997052 -516.016944911 -516.016944911 Force two-norm initial, final = 0.792605 2.68468e-06 Force max component initial, final = 0.639914 1.44736e-06 Final line search alpha, max atom move = 1 1.44736e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42279 | 0.42279 | 0.42279 | 0.0 | 83.31 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 4.74 Comm | 0.0159 | 0.0159 | 0.0159 | 0.0 | 3.13 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04417 | | | 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: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 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 : 133748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133748 -516.04717 -516.04717 -220.44658 -540.49236 270.01661 -390.86397 -516.04717 0 133800 -516.04764 -516.04764 2.538094 -15.98876 3.8301097 19.772932 -516.04764 0 133900 -516.04766 -516.04766 0.72356166 -0.83501852 1.0904965 1.915207 -516.04766 0 134000 -516.04766 -516.04766 0.48764339 1.6809087 -0.7395462 0.52156768 -516.04766 0 134100 -516.04766 -516.04766 0.040114005 -0.008905629 0.020374398 0.10887325 -516.04766 0 134200 -516.04766 -516.04766 5.6307308e-06 -0.00035735245 0.00068462236 -0.00031037772 -516.04766 0 134290 -516.04766 -516.04766 6.9050021e-05 5.8763656e-05 8.2124353e-05 6.6262053e-05 -516.04766 0 Loop time of 0.557068 on 1 procs for 542 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 = -516.047167657 -516.047662228 -516.047662228 Force two-norm initial, final = 0.57625 9.6644e-08 Force max component initial, final = 0.427154 6.48828e-08 Final line search alpha, max atom move = 1 6.48828e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46932 | 0.46932 | 0.46932 | 0.0 | 84.25 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 3.82 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 2.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04928 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 134290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134290 -516.04272 -516.04272 -55.168724 -529.28216 369.39278 -5.6167879 -516.04272 0 134300 -516.0428 -516.0428 -1.0121233 -1.223521 -2.1438866 0.33103789 -516.0428 0 134400 -516.0428 -516.0428 0.00067825285 -0.0083020128 0.0042422513 0.0060945201 -516.0428 0 134414 -516.0428 -516.0428 0.0078207251 -0.00093763702 0.032211872 -0.0078120601 -516.0428 0 Loop time of 0.119848 on 1 procs for 124 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042721712 -516.042803086 -516.042803086 Force two-norm initial, final = 0.510048 2.63676e-05 Force max component initial, final = 0.41824 2.54479e-05 Final line search alpha, max atom move = 1 2.54479e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10552 | 0.10552 | 0.10552 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 2.75 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.11 Other | | 0.01087 | | | 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: 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 : 134414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134414 -515.99656 -515.99656 237.59134 77.449383 123.14481 512.17982 -515.99656 0 134500 -515.99731 -515.99731 -5.0163952 -4.5255999 -9.626249 -0.89733684 -515.99731 0 134600 -515.99732 -515.99732 1.1369916 1.55371 0.59009331 1.2671716 -515.99732 0 134700 -515.99732 -515.99732 -0.013585582 0.019918467 -0.048770327 -0.011904887 -515.99732 0 134764 -515.99732 -515.99732 -0.0015287756 -0.003791614 0.010434048 -0.01122876 -515.99732 0 Loop time of 0.430947 on 1 procs for 350 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 = -515.99656146 -515.997319595 -515.997319595 Force two-norm initial, final = 0.438933 1.25204e-05 Force max component initial, final = 0.404713 8.87261e-06 Final line search alpha, max atom move = 1 8.87261e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35428 | 0.35428 | 0.35428 | 0.0 | 82.21 Neigh | 0.029778 | 0.029778 | 0.029778 | 0.0 | 6.91 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 2.87 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03402 | | | 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: 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 = 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 : 134764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134764 -515.95427 -515.95427 109.5506 -436.78499 368.30176 397.13503 -515.95427 0 134800 -515.95478 -515.95478 10.067128 25.397212 -0.18067194 4.9848437 -515.95478 0 134900 -515.95481 -515.95481 -2.9674231 -3.6684171 -3.2839263 -1.9499259 -515.95481 0 135000 -515.95481 -515.95481 -0.1801057 -0.62346887 -0.98476153 1.0679133 -515.95481 0 135100 -515.95481 -515.95481 -0.13240652 -0.25709618 0.40887027 -0.54899364 -515.95481 0 135200 -515.95481 -515.95481 -0.0046531335 0.024450963 -0.070667312 0.032256948 -515.95481 0 135300 -515.95481 -515.95481 -6.9418559e-05 3.7303339e-06 -0.00063982422 0.0004278382 -515.95481 0 135400 -515.95481 -515.95481 -1.2861304e-05 -7.5908101e-06 -2.1948788e-05 -9.0443157e-06 -515.95481 0 135428 -515.95481 -515.95481 -2.6265267e-06 -1.4785358e-06 -2.6802701e-06 -3.7207743e-06 -515.95481 0 Loop time of 0.662614 on 1 procs for 664 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 = -515.954270585 -515.954812516 -515.954812516 Force two-norm initial, final = 0.558832 4.58363e-09 Force max component initial, final = 0.345188 2.94031e-09 Final line search alpha, max atom move = 1 2.94031e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 84.79 Neigh | 0.019353 | 0.019353 | 0.019353 | 0.0 | 2.92 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 3.00 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.06068 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135428 -515.89425 -515.89425 273.51647 -250.10256 405.88227 664.7697 -515.89425 0 135500 -515.89556 -515.89556 -1.7370295 5.9174607 -10.779183 -0.34936664 -515.89556 0 135600 -515.89558 -515.89558 1.4418965 4.3356619 -0.23771139 0.22773902 -515.89558 0 135700 -515.89558 -515.89558 0.56576954 0.44355191 -0.14759879 1.4013555 -515.89558 0 135800 -515.89558 -515.89558 -0.28678225 -1.2387858 0.87268588 -0.49424686 -515.89558 0 135900 -515.89558 -515.89558 -0.0075803437 0.00047093423 -0.0013421627 -0.021869802 -515.89558 0 135931 -515.89558 -515.89558 0.0035642256 0.0048530115 -0.0069067104 0.012746376 -515.89558 0 Loop time of 0.525319 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894248018 -515.895582628 -515.895582628 Force two-norm initial, final = 0.666346 2.31846e-05 Force max component initial, final = 0.525402 1.00738e-05 Final line search alpha, max atom move = 1 1.00738e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44075 | 0.44075 | 0.44075 | 0.0 | 83.90 Neigh | 0.021423 | 0.021423 | 0.021423 | 0.0 | 4.08 Comm | 0.015499 | 0.015499 | 0.015499 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04699 | | | 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: 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 = 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 : 135931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135931 -515.83014 -515.83014 430.65083 14.680614 413.18732 864.08456 -515.83014 0 136000 -515.83225 -515.83225 5.919774 23.096192 82.277445 -87.614315 -515.83225 0 136100 -515.83231 -515.83231 -3.4690065 -2.5373542 -3.9852596 -3.8844056 -515.83231 0 136200 -515.83231 -515.83231 -0.22022135 -0.35050479 -0.066789046 -0.24337022 -515.83231 0 136300 -515.83231 -515.83231 -0.041543859 -0.47153877 -0.20774389 0.55465109 -515.83231 0 136400 -515.83231 -515.83231 0.0047813393 0.018731288 -0.032788995 0.028401725 -515.83231 0 136500 -515.83231 -515.83231 0.015102893 0.0035535569 0.023170207 0.018584915 -515.83231 0 136584 -515.83231 -515.83231 9.2702632e-05 -0.0011230916 0.00055708024 0.00084411929 -515.83231 0 Loop time of 0.690572 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830139933 -515.832311837 -515.832311837 Force two-norm initial, final = 0.783684 1.25593e-06 Force max component initial, final = 0.683057 8.88108e-07 Final line search alpha, max atom move = 1 8.88108e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56897 | 0.56897 | 0.56897 | 0.0 | 82.39 Neigh | 0.038063 | 0.038063 | 0.038063 | 0.0 | 5.51 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 3.07 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.06151 | | | 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: 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 = 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 : 136584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136584 -515.77373 -515.77373 500.23867 173.24018 372.65666 954.81917 -515.77373 0 136600 -515.77577 -515.77577 12.070525 -29.50157 21.694231 44.018915 -515.77577 0 136700 -515.77627 -515.77627 -2.0948414 -1.6911398 0.15747658 -4.750861 -515.77627 0 136800 -515.77628 -515.77628 1.2618653 1.0400697 2.4760249 0.26950134 -515.77628 0 136900 -515.77628 -515.77628 -0.15902385 -0.8619912 -0.055964374 0.44088401 -515.77628 0 137000 -515.77628 -515.77628 -0.14178581 -0.26368758 -0.081986972 -0.07968288 -515.77628 0 137100 -515.77628 -515.77628 -0.00069554369 -0.0002550621 -0.0037457587 0.0019141897 -515.77628 0 137112 -515.77628 -515.77628 -6.7734014e-05 -0.0001833627 0.00050993597 -0.00052977531 -515.77628 0 Loop time of 0.550756 on 1 procs for 528 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773729292 -515.776283552 -515.776283552 Force two-norm initial, final = 0.848371 6.57538e-07 Force max component initial, final = 0.755006 4.18925e-07 Final line search alpha, max atom move = 1 4.18925e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45655 | 0.45655 | 0.45655 | 0.0 | 82.90 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 5.12 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 3.05 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.04846 | | | 8.80 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: 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 : 137112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137112 -515.73007 -515.73007 443.32195 110.35018 290.28763 929.32804 -515.73007 0 137200 -515.73233 -515.73233 -29.846067 -19.376218 -36.444744 -33.717239 -515.73233 0 137300 -515.73235 -515.73235 -1.9688135 -2.7197297 -1.3101536 -1.8765571 -515.73235 0 137400 -515.73235 -515.73235 -0.12122558 0.20023967 -2.1577766 1.5938602 -515.73235 0 137500 -515.73235 -515.73235 0.1912013 -0.0067054487 0.2668138 0.31349554 -515.73235 0 137600 -515.73235 -515.73235 0.0064369198 0.0067048011 -0.0066788491 0.019284808 -515.73235 0 137683 -515.73235 -515.73235 -0.001847138 -0.0028324032 -0.0017152327 -0.000993778 -515.73235 0 Loop time of 0.613015 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 = -515.730070977 -515.732352584 -515.732352584 Force two-norm initial, final = 0.796668 2.76769e-06 Force max component initial, final = 0.735109 2.24119e-06 Final line search alpha, max atom move = 1 2.24119e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50468 | 0.50468 | 0.50468 | 0.0 | 82.33 Neigh | 0.034896 | 0.034896 | 0.034896 | 0.0 | 5.69 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.05391 | | | 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: 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 = 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 : 137683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137683 -515.6997 -515.6997 353.63657 -14.095805 221.73404 853.27147 -515.6997 0 137700 -515.70098 -515.70098 -126.87921 -191.29391 -264.53321 75.189491 -515.70098 0 137800 -515.70136 -515.70136 3.5487685 3.6971642 10.296783 -3.3476418 -515.70136 0 137900 -515.70137 -515.70137 1.4173149 5.1890517 0.37132516 -1.308432 -515.70137 0 138000 -515.70137 -515.70137 0.01311681 -0.46378984 0.11735426 0.38578602 -515.70137 0 138100 -515.70137 -515.70137 -0.014119928 -0.015630858 -0.014046059 -0.012682867 -515.70137 0 138146 -515.70137 -515.70137 -0.0002322008 0.00015835869 0.0012651898 -0.0021201509 -515.70137 0 Loop time of 0.496359 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699699162 -515.701370811 -515.701370811 Force two-norm initial, final = 0.712467 1.9697e-06 Force max component initial, final = 0.675174 1.67751e-06 Final line search alpha, max atom move = 1 1.67751e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40434 | 0.40434 | 0.40434 | 0.0 | 81.46 Neigh | 0.033432 | 0.033432 | 0.033432 | 0.0 | 6.74 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 3.08 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.04266 | | | 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: 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 = 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 : 138146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138146 -515.68009 -515.68009 262.38694 -110.73699 151.98909 745.90871 -515.68009 0 138200 -515.68121 -515.68121 -16.231418 -51.169163 43.464518 -40.98961 -515.68121 0 138300 -515.68127 -515.68127 -2.0921382 -3.8426641 2.2017816 -4.635532 -515.68127 0 138400 -515.68127 -515.68127 0.29885794 0.1549125 0.81740262 -0.075741307 -515.68127 0 138491 -515.68127 -515.68127 -0.021096881 -0.016548174 -0.02370893 -0.023033539 -515.68127 0 Loop time of 0.368682 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 = -515.680092804 -515.68127445 -515.68127445 Force two-norm initial, final = 0.617296 4.29236e-05 Force max component initial, final = 0.590373 1.87701e-05 Final line search alpha, max atom move = 1 1.87701e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29605 | 0.29605 | 0.29605 | 0.0 | 80.30 Neigh | 0.029685 | 0.029685 | 0.029685 | 0.0 | 8.05 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.11 Other | | 0.03097 | | | 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 = 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 : 138491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138491 -515.67163 -515.67163 239.28983 -3.1222606 86.96897 634.02279 -515.67163 0 138500 -515.67201 -515.67201 167.61823 4.6458985 137.94079 360.26801 -515.67201 0 138600 -515.67237 -515.67237 3.0426004 6.3387169 -2.1554504 4.9445345 -515.67237 0 138700 -515.67238 -515.67238 -0.52483578 0.39966083 -0.3834594 -1.5907088 -515.67238 0 138800 -515.67238 -515.67238 -0.42692468 -0.38635643 -0.50400503 -0.39041257 -515.67238 0 138900 -515.67238 -515.67238 0.0053585841 -0.029411669 -0.0067227784 0.0522102 -515.67238 0 138933 -515.67238 -515.67238 -0.00072791881 0.0009566995 0.0042949896 -0.0074354456 -515.67238 0 Loop time of 0.458444 on 1 procs for 442 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671633741 -515.672375431 -515.672375431 Force two-norm initial, final = 0.511394 1.06789e-05 Force max component initial, final = 0.501942 5.88614e-06 Final line search alpha, max atom move = 1 5.88614e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3869 | 0.3869 | 0.3869 | 0.0 | 84.39 Neigh | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.72 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 2.92 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04053 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 138933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138933 -515.67419 -515.67419 191.94 100.15923 21.768821 453.89195 -515.67419 0 139000 -515.67446 -515.67446 0.15180665 -15.811695 -22.362014 38.629129 -515.67446 0 139100 -515.67449 -515.67449 -2.8684784 -5.884885 -0.15369301 -2.5668572 -515.67449 0 139200 -515.67449 -515.67449 2.4061401 4.4991061 1.0421142 1.6772002 -515.67449 0 139300 -515.67449 -515.67449 -3.4417753 -3.8369808 -2.3733491 -4.1149959 -515.67449 0 139400 -515.67449 -515.67449 0.055185903 0.08744265 0.03989419 0.038220869 -515.67449 0 139500 -515.67449 -515.67449 0.0010845153 -0.0018657132 -0.0059579724 0.011077232 -515.67449 0 139574 -515.67449 -515.67449 0.00086061548 -0.00010766395 0.00059929539 0.002090215 -515.67449 0 Loop time of 0.677003 on 1 procs for 641 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 = -515.674194065 -515.674492858 -515.674492858 Force two-norm initial, final = 0.370509 2.08826e-06 Force max component initial, final = 0.359411 1.65507e-06 Final line search alpha, max atom move = 1 1.65507e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56081 | 0.56081 | 0.56081 | 0.0 | 82.84 Neigh | 0.036643 | 0.036643 | 0.036643 | 0.0 | 5.41 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 2.98 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.10 Other | | 0.05855 | | | 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 = 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 : 139574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139574 -515.68608 -515.68608 128.72934 187.34659 -43.609819 242.45124 -515.68608 0 139600 -515.68616 -515.68616 2.3406402 3.5022662 6.0516273 -2.5319728 -515.68616 0 139700 -515.68617 -515.68617 0.13006042 -0.36496457 0.35596471 0.39918111 -515.68617 0 139800 -515.68617 -515.68617 0.038901772 0.038603393 0.027136178 0.050965745 -515.68617 0 139864 -515.68617 -515.68617 0.0044999562 0.0031478195 0.0058228402 0.0045292088 -515.68617 0 Loop time of 0.301533 on 1 procs for 290 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 = -515.686077955 -515.686170753 -515.686170753 Force two-norm initial, final = 0.24784 6.65523e-06 Force max component initial, final = 0.192011 4.61209e-06 Final line search alpha, max atom move = 1 4.61209e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25512 | 0.25512 | 0.25512 | 0.0 | 84.61 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 3.53 Comm | 0.0087621 | 0.0087621 | 0.0087621 | 0.0 | 2.91 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.11 Other | | 0.02664 | | | 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: 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 = 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 : 139864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139864 -515.70558 -515.70558 38.665457 168.47571 -103.13146 50.652128 -515.70558 0 139900 -515.70572 -515.70572 -0.56483714 1.6795931 -3.6643345 0.29022993 -515.70572 0 140000 -515.70572 -515.70572 0.00069911412 0.0018139596 -2.1946603e-06 0.0002855774 -515.70572 0 140045 -515.70572 -515.70572 0.00050372395 0.0020650489 -0.00077537183 0.00022149474 -515.70572 0 Loop time of 0.195077 on 1 procs for 181 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 = -515.705577368 -515.70571816 -515.70571816 Force two-norm initial, final = 0.175218 2.40531e-06 Force max component initial, final = 0.133436 1.63548e-06 Final line search alpha, max atom move = 1 1.63548e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16752 | 0.16752 | 0.16752 | 0.0 | 85.87 Neigh | 0.0045865 | 0.0045865 | 0.0045865 | 0.0 | 2.35 Comm | 0.0055089 | 0.0055089 | 0.0055089 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.10 Other | | 0.01724 | | | 8.84 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 = 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 : 140045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140045 -515.73402 -515.73402 -123.32614 -42.399409 -163.58756 -163.99144 -515.73402 0 140100 -515.73449 -515.73449 5.5901893 5.0052499 4.6073344 7.1579837 -515.73449 0 140200 -515.7345 -515.7345 0.10066366 0.12028526 0.22477777 -0.043072045 -515.7345 0 140300 -515.7345 -515.7345 0.2907065 0.22038373 0.45830404 0.19343173 -515.7345 0 140400 -515.7345 -515.7345 0.027845367 0.033050038 0.027615276 0.022870788 -515.7345 0 140500 -515.7345 -515.7345 1.1966733e-05 1.9520949e-05 2.2777795e-05 -6.3985453e-06 -515.7345 0 140600 -515.7345 -515.7345 1.1318587e-06 1.1512908e-06 1.4423217e-06 8.0196367e-07 -515.7345 0 140700 -515.7345 -515.7345 6.2047448e-09 6.7676922e-09 5.967733e-09 5.8788092e-09 -515.7345 0 Loop time of 0.701167 on 1 procs for 655 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 = -515.734017453 -515.734497634 -515.734497634 Force two-norm initial, final = 0.217901 1.08548e-11 Force max component initial, final = 0.129886 5.35973e-12 Final line search alpha, max atom move = 1 5.35973e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60313 | 0.60313 | 0.60313 | 0.0 | 86.02 Neigh | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.01 Comm | 0.020088 | 0.020088 | 0.020088 | 0.0 | 2.86 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.11 Other | | 0.06296 | | | 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: 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 : 140700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140700 -515.77221 -515.77221 -242.74651 -145.65295 -225.78433 -356.80223 -515.77221 0 140800 -515.77314 -515.77314 0.86037273 -3.4646519 4.3960847 1.6496854 -515.77314 0 140900 -515.77314 -515.77314 -0.20323519 -0.25976529 -0.086309984 -0.2636303 -515.77314 0 141000 -515.77314 -515.77314 -0.00073510819 -0.0041375091 0.0030435126 -0.001111328 -515.77314 0 141016 -515.77314 -515.77314 -0.00067356974 0.0068176188 -0.0050510056 -0.0037873224 -515.77314 0 Loop time of 0.356749 on 1 procs for 316 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 = -515.772213103 -515.773139993 -515.773139993 Force two-norm initial, final = 0.382209 1.00563e-05 Force max component initial, final = 0.282568 5.39843e-06 Final line search alpha, max atom move = 1 5.39843e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29965 | 0.29965 | 0.29965 | 0.0 | 84.00 Neigh | 0.018645 | 0.018645 | 0.018645 | 0.0 | 5.23 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 2.77 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.02819 | | | 7.90 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 : 141016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141016 -515.81867 -515.81867 -322.45183 -176.55346 -282.17462 -508.62743 -515.81867 0 141100 -515.8199 -515.8199 -23.449575 -17.984413 -49.03446 -3.3298521 -515.8199 0 141200 -515.81991 -515.81991 5.5948616 7.2393622 3.0795597 6.4656631 -515.81991 0 141300 -515.81992 -515.81992 -0.12353736 0.14124836 -0.51934151 0.0074810509 -515.81992 0 141400 -515.81992 -515.81992 -0.0032629949 -0.032097144 0.02490673 -0.0025985704 -515.81992 0 141500 -515.81992 -515.81992 7.4352558e-06 -5.9939349e-05 5.8852769e-05 2.3392348e-05 -515.81992 0 141561 -515.81992 -515.81992 -2.558391e-06 1.1826421e-05 -2.8990432e-05 9.4888375e-06 -515.81992 0 Loop time of 0.612416 on 1 procs for 545 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 = -515.818666441 -515.819915478 -515.819915478 Force two-norm initial, final = 0.507525 2.63901e-08 Force max component initial, final = 0.402732 2.29505e-08 Final line search alpha, max atom move = 1 2.29505e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5101 | 0.5101 | 0.5101 | 0.0 | 83.29 Neigh | 0.028696 | 0.028696 | 0.028696 | 0.0 | 4.69 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.00 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.11 Other | | 0.0545 | | | 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 = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141561 -515.86659 -515.86659 -253.66374 27.193743 -284.0857 -504.09926 -515.86659 0 141600 -515.86755 -515.86755 23.707709 15.706917 42.58236 12.83385 -515.86755 0 141700 -515.8676 -515.8676 -2.2112168 -6.3944713 -9.1339983 8.8948193 -515.8676 0 141800 -515.8676 -515.8676 -1.0964602 -1.2485268 -0.68084026 -1.3600134 -515.8676 0 141900 -515.8676 -515.8676 -0.17194583 -0.22979348 0.0052649348 -0.29130895 -515.8676 0 142000 -515.8676 -515.8676 0.001055902 -0.0081212076 -0.0059390558 0.017227969 -515.8676 0 142014 -515.8676 -515.8676 0.0007783574 0.0012530081 0.00074058618 0.00034147795 -515.8676 0 Loop time of 0.517348 on 1 procs for 453 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 = -515.866592433 -515.86760363 -515.86760363 Force two-norm initial, final = 0.479541 2.26195e-06 Force max component initial, final = 0.399057 9.9167e-07 Final line search alpha, max atom move = 1 9.9167e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42799 | 0.42799 | 0.42799 | 0.0 | 82.73 Neigh | 0.027702 | 0.027702 | 0.027702 | 0.0 | 5.35 Comm | 0.015328 | 0.015328 | 0.015328 | 0.0 | 2.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.04566 | | | 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: 19494 ave 19494 max 19494 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 : 142014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142014 -515.90496 -515.90496 -114.94399 252.4701 -246.73304 -350.56904 -515.90496 0 142100 -515.90545 -515.90545 -14.001078 -0.83333743 -18.864299 -22.305599 -515.90545 0 142200 -515.90545 -515.90545 0.14009481 0.0076276283 0.071406957 0.34124984 -515.90545 0 142300 -515.90545 -515.90545 0.014222385 0.01932953 0.018746087 0.0045915386 -515.90545 0 142345 -515.90545 -515.90545 -0.04259842 -0.090078613 0.0014411874 -0.039157834 -515.90545 0 Loop time of 0.422317 on 1 procs for 331 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 = -515.904962667 -515.905449842 -515.905449842 Force two-norm initial, final = 0.404519 7.97678e-05 Force max component initial, final = 0.277468 7.1278e-05 Final line search alpha, max atom move = 1 7.1278e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3446 | 0.3446 | 0.3446 | 0.0 | 81.60 Neigh | 0.032178 | 0.032178 | 0.032178 | 0.0 | 7.62 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 2.90 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03283 | | | 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: 19510 ave 19510 max 19510 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 : 142345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142345 -515.92382 -515.92382 35.433011 396.8859 -189.90564 -100.68123 -515.92382 0 142400 -515.9239 -515.9239 -3.4421867 -10.05765 -5.7880905 5.5191801 -515.9239 0 142500 -515.9239 -515.9239 0.18363552 0.36840186 -0.049379068 0.23188377 -515.9239 0 142600 -515.9239 -515.9239 -0.002975794 0.021286021 -0.0039242547 -0.026289149 -515.9239 0 142700 -515.9239 -515.9239 0.0023573019 0.0034563485 0.0019887477 0.0016268094 -515.9239 0 142709 -515.9239 -515.9239 0.0078077265 -0.010438515 0.016676315 0.01718538 -515.9239 0 Loop time of 0.498244 on 1 procs for 364 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 = -515.923821969 -515.923898511 -515.923898511 Force two-norm initial, final = 0.3582 2.20788e-05 Force max component initial, final = 0.314095 1.36013e-05 Final line search alpha, max atom move = 1 1.36013e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4419 | 0.4419 | 0.4419 | 0.0 | 88.69 Neigh | 0.008615 | 0.008615 | 0.008615 | 0.0 | 1.73 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 2.18 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03638 | | | 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: 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 : 142709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142709 -515.91667 -515.91667 161.88563 451.42799 -115.44221 149.6711 -515.91667 0 142800 -515.91682 -515.91682 -3.372134 0.97364237 -8.665988 -2.4240563 -515.91682 0 142900 -515.91682 -515.91682 -0.24725953 -0.44835895 -0.027946837 -0.2654728 -515.91682 0 142988 -515.91682 -515.91682 -0.017914537 -0.018865337 0.0025861774 -0.037464452 -515.91682 0 Loop time of 0.276804 on 1 procs for 279 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916673386 -515.916817531 -515.916817531 Force two-norm initial, final = 0.390301 3.5963e-05 Force max component initial, final = 0.357264 2.96519e-05 Final line search alpha, max atom move = 1 2.96519e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23922 | 0.23922 | 0.23922 | 0.0 | 86.42 Neigh | 0.005254 | 0.005254 | 0.005254 | 0.0 | 1.90 Comm | 0.0077338 | 0.0077338 | 0.0077338 | 0.0 | 2.79 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.12 Other | | 0.02421 | | | 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 = 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 : 142988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142988 -515.88164 -515.88164 225.88632 410.85203 -51.920077 318.72701 -515.88164 0 143000 -515.88221 -515.88221 -11.052752 -18.117237 -40.40656 25.365541 -515.88221 0 143100 -515.88232 -515.88232 9.1120658 3.9566404 9.126444 14.253113 -515.88232 0 143200 -515.88232 -515.88232 -0.16223089 -0.56683438 -0.10281601 0.18295772 -515.88232 0 143300 -515.88232 -515.88232 -0.24426833 -0.80492876 0.061487447 0.010636314 -515.88232 0 143400 -515.88232 -515.88232 0.006177978 -0.044236185 0.048855554 0.013914565 -515.88232 0 143500 -515.88232 -515.88232 2.3620893e-06 6.0542244e-06 5.2943761e-07 5.0260604e-07 -515.88232 0 143600 -515.88232 -515.88232 1.0981253e-07 2.2844e-07 5.2135268e-08 4.8862321e-08 -515.88232 0 143617 -515.88232 -515.88232 6.0795956e-08 -1.9128163e-07 -2.4330573e-07 6.1697523e-07 -515.88232 0 Loop time of 0.696537 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881642516 -515.882324851 -515.882324851 Force two-norm initial, final = 0.430905 5.49727e-10 Force max component initial, final = 0.325186 4.88367e-10 Final line search alpha, max atom move = 1 4.88367e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57145 | 0.57145 | 0.57145 | 0.0 | 82.04 Neigh | 0.042078 | 0.042078 | 0.042078 | 0.0 | 6.04 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 3.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.06082 | | | 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: 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 = 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 : 143617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143617 -515.81972 -515.81972 231.77571 270.47777 -41.551421 466.40077 -515.81972 0 143700 -515.82122 -515.82122 -28.027678 -2.7507695 -78.264936 -3.0673277 -515.82122 0 143800 -515.82123 -515.82123 -1.3358876 -1.813298 -1.1309073 -1.0634576 -515.82123 0 143900 -515.82123 -515.82123 -0.53184183 -0.2804128 -0.66778168 -0.64733101 -515.82123 0 144000 -515.82123 -515.82123 0.055880955 0.10639817 0.077638379 -0.016393678 -515.82123 0 144095 -515.82123 -515.82123 0.00020482538 0.00032433115 6.2331322e-06 0.00028391186 -515.82123 0 Loop time of 0.49709 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 = -515.81972494 -515.821232324 -515.821232324 Force two-norm initial, final = 0.466107 5.67715e-07 Force max component initial, final = 0.369219 2.56789e-07 Final line search alpha, max atom move = 1 2.56789e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41237 | 0.41237 | 0.41237 | 0.0 | 82.96 Neigh | 0.026746 | 0.026746 | 0.026746 | 0.0 | 5.38 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 2.97 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04261 | | | 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: 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 = 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 : 144095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144095 -515.73282 -515.73282 239.76096 112.98857 -41.453958 647.74826 -515.73282 0 144100 -515.73466 -515.73466 -367.06294 -275.76398 -370.29039 -455.13444 -515.73466 0 144200 -515.73541 -515.73541 1.4341252 -12.491614 4.12925 12.664739 -515.73541 0 144300 -515.73542 -515.73542 1.8443827 -0.67314566 3.2463858 2.9599079 -515.73542 0 144400 -515.73542 -515.73542 -3.1146874 -4.0824299 -1.6216602 -3.6399721 -515.73542 0 144500 -515.73542 -515.73542 0.18016681 0.39723468 0.17741006 -0.034144314 -515.73542 0 144600 -515.73542 -515.73542 0.0033273022 -0.0118217 0.021723004 8.0602778e-05 -515.73542 0 144700 -515.73542 -515.73542 0.00062399794 -0.0020887981 5.069947e-05 0.0039100924 -515.73542 0 144704 -515.73542 -515.73542 8.511205e-05 -6.0273939e-05 -4.9735184e-05 0.00036534527 -515.73542 0 Loop time of 0.684312 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732819502 -515.735423419 -515.735423419 Force two-norm initial, final = 0.57481 4.60007e-07 Force max component initial, final = 0.512881 2.89265e-07 Final line search alpha, max atom move = 1 2.89265e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 81.70 Neigh | 0.044151 | 0.044151 | 0.044151 | 0.0 | 6.45 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 3.04 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.05941 | | | 8.68 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: 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 = 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 : 144704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144704 -515.62682 -515.62682 325.35642 84.197561 22.198244 869.67345 -515.62682 0 144800 -515.63102 -515.63102 11.742566 -9.8310101 1.4311538 43.627553 -515.63102 0 144900 -515.63104 -515.63104 0.50433277 0.75050248 0.31601974 0.44647609 -515.63104 0 145000 -515.63104 -515.63104 0.0030347994 0.071730526 0.097676708 -0.16030284 -515.63104 0 145100 -515.63104 -515.63104 -0.042949877 -0.0094822827 -0.080360036 -0.039007311 -515.63104 0 145197 -515.63104 -515.63104 0.025364747 0.032723863 0.025183157 0.018187222 -515.63104 0 Loop time of 0.561847 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626818927 -515.631036734 -515.631036734 Force two-norm initial, final = 0.754427 3.60778e-05 Force max component initial, final = 0.68875 2.59256e-05 Final line search alpha, max atom move = 1 2.59256e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46019 | 0.46019 | 0.46019 | 0.0 | 81.91 Neigh | 0.035171 | 0.035171 | 0.035171 | 0.0 | 6.26 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 3.05 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.04869 | | | 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 = 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 : 145197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145197 -515.5115 -515.5115 379.75486 57.98124 52.029032 1029.2543 -515.5115 0 145200 -515.5126 -515.5126 930.4878 445.11174 377.03953 1969.3121 -515.5126 0 145300 -515.51697 -515.51697 -43.645813 -95.810763 -34.54573 -0.58094583 -515.51697 0 145400 -515.51699 -515.51699 2.0808662 1.6292618 2.1852397 2.4280971 -515.51699 0 145500 -515.517 -515.517 0.39923857 0.15205072 0.25699293 0.78867207 -515.517 0 145600 -515.517 -515.517 0.11853324 0.029862269 0.10130276 0.2244347 -515.517 0 145646 -515.517 -515.517 0.0041894868 0.0034967757 0.0057416681 0.0033300167 -515.517 0 Loop time of 0.524615 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511501853 -515.516995311 -515.516995311 Force two-norm initial, final = 0.884289 6.54341e-06 Force max component initial, final = 0.815385 4.55018e-06 Final line search alpha, max atom move = 1 4.55018e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41324 | 0.41324 | 0.41324 | 0.0 | 78.77 Neigh | 0.051129 | 0.051129 | 0.051129 | 0.0 | 9.75 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 3.15 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.04309 | | | 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: 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 = 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 : 145646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145646 -515.39354 -515.39354 314.4989 -116.46686 2.2783766 1057.6852 -515.39354 0 145700 -515.39896 -515.39896 -20.654178 -30.448824 -5.9213287 -25.59238 -515.39896 0 145800 -515.39912 -515.39912 7.8230068 19.852902 6.6760423 -3.0599234 -515.39912 0 145900 -515.39912 -515.39912 1.8238962 3.1744054 -0.38240026 2.6796834 -515.39912 0 146000 -515.39912 -515.39912 -0.42499385 -0.47227045 -0.38323311 -0.41947798 -515.39912 0 146100 -515.39912 -515.39912 -0.079479425 -0.11580894 0.036700306 -0.15932964 -515.39912 0 146200 -515.39912 -515.39912 -0.067092941 -0.044667453 -0.048612544 -0.10799883 -515.39912 0 146294 -515.39912 -515.39912 -0.016447501 0.011141506 0.03273611 -0.093220119 -515.39912 0 Loop time of 0.704799 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393539639 -515.399119168 -515.399119168 Force two-norm initial, final = 0.907738 8.14866e-05 Force max component initial, final = 0.838219 7.38694e-05 Final line search alpha, max atom move = 1 7.38694e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59 | 0.59 | 0.59 | 0.0 | 83.71 Neigh | 0.031493 | 0.031493 | 0.031493 | 0.0 | 4.47 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 3.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.06123 | | | 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: 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 = 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 : 146294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146294 -515.27451 -515.27451 261.72521 -248.55998 -13.862141 1047.5978 -515.27451 0 146300 -515.27805 -515.27805 23.533674 46.382347 61.163129 -36.944454 -515.27805 0 146400 -515.27989 -515.27989 -1.1274278 0.25274357 -1.6064862 -2.0285408 -515.27989 0 146500 -515.27989 -515.27989 0.061319623 -0.033272095 0.1805295 0.036701461 -515.27989 0 146600 -515.27989 -515.27989 0.060895797 0.27231856 -0.002217042 -0.087414128 -515.27989 0 146697 -515.27989 -515.27989 -1.7977986e-05 -1.3845467e-05 -1.3983726e-05 -2.6104764e-05 -515.27989 0 Loop time of 0.439044 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.274509409 -515.279888785 -515.279888785 Force two-norm initial, final = 0.913054 3.47337e-08 Force max component initial, final = 0.830507 2.06924e-08 Final line search alpha, max atom move = 1 2.06924e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3566 | 0.3566 | 0.3566 | 0.0 | 81.22 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 7.18 Comm | 0.013348 | 0.013348 | 0.013348 | 0.0 | 3.04 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03705 | | | 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 = 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 : 146697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146697 -515.15952 -515.15952 292.93443 -201.73531 29.482647 1051.0559 -515.15952 0 146700 -515.16058 -515.16058 521.70446 109.67938 -304.36745 1759.8014 -515.16058 0 146800 -515.16477 -515.16477 -12.401695 15.88066 -39.525207 -13.560537 -515.16477 0 146900 -515.16482 -515.16482 6.9236107 7.6435421 12.341441 0.78584964 -515.16482 0 147000 -515.16482 -515.16482 -0.83326376 -1.7408036 -3.4017743 2.6427866 -515.16482 0 147100 -515.16482 -515.16482 0.2500623 0.28021013 0.35098866 0.11898811 -515.16482 0 147174 -515.16482 -515.16482 -0.001484161 -0.0019334314 -0.001869484 -0.00064956747 -515.16482 0 Loop time of 0.558087 on 1 procs for 477 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 = -515.159517589 -515.164819484 -515.164819484 Force two-norm initial, final = 0.905126 3.88908e-06 Force max component initial, final = 0.833522 1.53404e-06 Final line search alpha, max atom move = 1 1.53404e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4354 | 0.4354 | 0.4354 | 0.0 | 78.02 Neigh | 0.058892 | 0.058892 | 0.058892 | 0.0 | 10.55 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.10 Other | | 0.04551 | | | 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 = 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 : 147174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147174 -515.0551 -515.0551 337.53704 -89.244201 71.660967 1030.1943 -515.0551 0 147200 -515.05953 -515.05953 31.05304 39.102387 63.094507 -9.037773 -515.05953 0 147300 -515.06012 -515.06012 -9.0097039 8.6647968 -4.8370268 -30.856882 -515.06012 0 147400 -515.06013 -515.06013 -0.4711411 -3.2005447 2.4493155 -0.66219408 -515.06013 0 147500 -515.06013 -515.06013 -0.24141317 0.10750496 -1.1640522 0.33230776 -515.06013 0 147600 -515.06013 -515.06013 0.32321726 -0.038271537 0.45114665 0.55677667 -515.06013 0 147700 -515.06013 -515.06013 -0.080352447 0.67824549 -0.23150631 -0.68779652 -515.06013 0 147800 -515.06013 -515.06013 -0.064584446 -0.50254796 -0.27495641 0.58375103 -515.06013 0 147900 -515.06013 -515.06013 0.007132364 0.01027021 -0.023574236 0.034701118 -515.06013 0 148000 -515.06013 -515.06013 0.0062416112 0.0074271524 0.005281933 0.0060157481 -515.06013 0 148100 -515.06013 -515.06013 -3.08094e-05 -7.5661491e-05 3.1218273e-05 -4.7984982e-05 -515.06013 0 148200 -515.06013 -515.06013 -2.4004133e-06 -6.3247764e-06 -6.7184183e-06 5.8419547e-06 -515.06013 0 148300 -515.06013 -515.06013 -6.0612656e-09 -3.4170271e-07 -6.2284907e-08 3.8580382e-07 -515.06013 0 148322 -515.06013 -515.06013 1.1512096e-08 1.202748e-08 1.3516451e-08 8.9923566e-09 -515.06013 0 Loop time of 1.28143 on 1 procs for 1148 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 = -515.055100888 -515.060134556 -515.060134556 Force two-norm initial, final = 0.873477 4.18841e-11 Force max component initial, final = 0.817281 1.07272e-11 Final line search alpha, max atom move = 1 1.07272e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 84.18 Neigh | 0.051861 | 0.051861 | 0.051861 | 0.0 | 4.05 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 2.87 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.10 Other | | 0.1125 | | | 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: 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 = 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 : 148322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148322 -514.96722 -514.96722 403.8477 96.078795 113.08175 1002.3825 -514.96722 0 148400 -514.97188 -514.97188 -21.638204 -20.695231 -36.279381 -7.9399996 -514.97188 0 148500 -514.97197 -514.97197 1.5619248 -1.9848632 -1.8770039 8.5476415 -514.97197 0 148600 -514.97197 -514.97197 0.11943914 0.095601013 0.10665042 0.15606598 -514.97197 0 148700 -514.97197 -514.97197 -0.0032956493 0.047632957 -0.037534179 -0.019985726 -514.97197 0 148755 -514.97197 -514.97197 0.019428144 0.017796072 0.021637085 0.018851275 -514.97197 0 Loop time of 0.517642 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.967217861 -514.97197288 -514.97197288 Force two-norm initial, final = 0.848644 2.69185e-05 Force max component initial, final = 0.795556 1.7181e-05 Final line search alpha, max atom move = 1 1.7181e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40441 | 0.40441 | 0.40441 | 0.0 | 78.12 Neigh | 0.05301 | 0.05301 | 0.05301 | 0.0 | 10.24 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04324 | | | 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: 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 = 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 : 148755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148755 -514.90174 -514.90174 474.46412 306.94584 152.44151 964.00499 -514.90174 0 148800 -514.90583 -514.90583 -34.050684 -40.953061 -28.056265 -33.142727 -514.90583 0 148900 -514.90615 -514.90615 -2.5138318 -2.4855338 -4.365182 -0.69077973 -514.90615 0 149000 -514.90616 -514.90616 0.098962504 0.84474815 2.3701513 -2.9180119 -514.90616 0 149100 -514.90616 -514.90616 0.5575306 0.31377371 0.78231064 0.57650744 -514.90616 0 149200 -514.90616 -514.90616 0.0034856156 0.0075217456 0.0065294491 -0.0035943479 -514.90616 0 149202 -514.90616 -514.90616 -0.00079569025 -0.005614459 0.0045662992 -0.001338911 -514.90616 0 Loop time of 0.514336 on 1 procs for 447 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 = -514.901739169 -514.90616028 -514.90616028 Force two-norm initial, final = 0.847667 5.98995e-06 Force max component initial, final = 0.765479 4.46041e-06 Final line search alpha, max atom move = 1 4.46041e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40925 | 0.40925 | 0.40925 | 0.0 | 79.57 Neigh | 0.045171 | 0.045171 | 0.045171 | 0.0 | 8.78 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 3.11 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.04328 | | | 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 = 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 : 149202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149202 -514.86125 -514.86125 428.37896 277.1583 178.31314 829.66542 -514.86125 0 149300 -514.8644 -514.8644 11.64779 28.470559 11.316695 -4.8438841 -514.8644 0 149400 -514.86443 -514.86443 -1.0775908 2.845057 -4.7801757 -1.2976537 -514.86443 0 149500 -514.86443 -514.86443 -1.0594769 1.9023084 -4.2279054 -0.85283355 -514.86443 0 149600 -514.86443 -514.86443 0.085275146 0.11087223 0.11784879 0.027104421 -514.86443 0 149700 -514.86443 -514.86443 -0.014668713 0.023578353 0.031983717 -0.099568211 -514.86443 0 149714 -514.86443 -514.86443 0.026068972 0.024626772 0.018228062 0.035352083 -514.86443 0 Loop time of 0.644155 on 1 procs for 512 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 = -514.861250834 -514.864432095 -514.864432095 Force two-norm initial, final = 0.734063 4.15789e-05 Force max component initial, final = 0.659187 2.80898e-05 Final line search alpha, max atom move = 1 2.80898e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5342 | 0.5342 | 0.5342 | 0.0 | 82.93 Neigh | 0.040195 | 0.040195 | 0.040195 | 0.0 | 6.24 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.85 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05067 | | | 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 = 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 : 149714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149714 -514.83905 -514.83905 263.18063 34.454235 165.03724 590.05041 -514.83905 0 149800 -514.84051 -514.84051 0.8776519 9.9292963 -6.0809989 -1.2153417 -514.84051 0 149900 -514.84053 -514.84053 -0.42057065 -3.9398703 1.9737066 0.70445175 -514.84053 0 150000 -514.84053 -514.84053 -0.14325057 -0.42350511 0.56996549 -0.57621208 -514.84053 0 150100 -514.84053 -514.84053 0.54663084 1.4018294 0.077759265 0.16030387 -514.84053 0 150200 -514.84053 -514.84053 -0.0006146819 -0.0038169535 0.0059486278 -0.00397572 -514.84053 0 150252 -514.84053 -514.84053 0.00015198028 -0.00034852178 6.8641404e-05 0.00073582122 -514.84053 0 Loop time of 0.582057 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 = -514.839051925 -514.840529136 -514.840529136 Force two-norm initial, final = 0.502036 7.33771e-07 Force max component initial, final = 0.469055 5.84935e-07 Final line search alpha, max atom move = 1 5.84935e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48435 | 0.48435 | 0.48435 | 0.0 | 83.21 Neigh | 0.029192 | 0.029192 | 0.029192 | 0.0 | 5.02 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.11 Other | | 0.05056 | | | 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: 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 = 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 : 150252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150252 -514.82962 -514.82962 161.68659 35.247002 96.763833 353.04895 -514.82962 0 150300 -514.83004 -514.83004 -74.200521 -81.252538 -52.895144 -88.453882 -514.83004 0 150400 -514.83009 -514.83009 -0.40644826 -1.9781656 2.5252682 -1.7664474 -514.83009 0 150500 -514.83009 -514.83009 0.86340707 1.6647024 1.0739751 -0.14845638 -514.83009 0 150600 -514.83009 -514.83009 -0.22194357 0.18787003 -0.12905339 -0.72464734 -514.83009 0 150700 -514.83009 -514.83009 -0.0022547442 0.0032004064 -0.015554275 0.0055896365 -514.83009 0 150759 -514.83009 -514.83009 0.0038184887 0.008494073 -0.014881495 0.017842888 -514.83009 0 Loop time of 0.565796 on 1 procs for 507 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 = -514.82962264 -514.830086759 -514.830086759 Force two-norm initial, final = 0.29938 1.98339e-05 Force max component initial, final = 0.280751 1.4189e-05 Final line search alpha, max atom move = 1 1.4189e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46844 | 0.46844 | 0.46844 | 0.0 | 82.79 Neigh | 0.031384 | 0.031384 | 0.031384 | 0.0 | 5.55 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 2.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.0486 | | | 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: 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 : 150759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150759 -514.8309 -514.8309 18.714252 23.029128 -2.5760693 35.689697 -514.8309 0 150800 -514.8309 -514.8309 -0.99149194 -1.3903796 -1.2322699 -0.35182629 -514.8309 0 150900 -514.8309 -514.8309 -0.0053116618 -0.00011278953 0.007450698 -0.023272894 -514.8309 0 151000 -514.8309 -514.8309 -0.0020325072 0.00063177976 -0.0030133055 -0.0037159957 -514.8309 0 151100 -514.8309 -514.8309 -2.7457765e-05 -2.4402847e-05 -5.9121769e-05 1.1513209e-06 -514.8309 0 151200 -514.8309 -514.8309 -8.6457719e-09 -1.5363665e-08 -1.736988e-08 6.7962292e-09 -514.8309 0 151288 -514.8309 -514.8309 -5.8372943e-08 -2.5208975e-08 -4.3705768e-08 -1.0620409e-07 -514.8309 0 Loop time of 0.544484 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 = -514.830895183 -514.830898727 -514.830898727 Force two-norm initial, final = 0.034208 9.43828e-11 Force max component initial, final = 0.0283866 8.4472e-11 Final line search alpha, max atom move = 1 8.4472e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47759 | 0.47759 | 0.47759 | 0.0 | 87.71 Neigh | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.18 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 2.75 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.05023 | | | 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: 19518 ave 19518 max 19518 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 : 151288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151288 -514.84193 -514.84193 -127.22983 3.9544142 -95.893234 -289.75067 -514.84193 0 151300 -514.84211 -514.84211 8.8458954 9.8496283 12.644626 4.0434323 -514.84211 0 151400 -514.84221 -514.84221 1.5791382 0.1542188 2.4695901 2.1136058 -514.84221 0 151500 -514.84222 -514.84222 -0.087287916 0.50884205 -0.74020037 -0.030505426 -514.84222 0 151600 -514.84222 -514.84222 0.0032707853 -0.028377722 0.079298825 -0.041108747 -514.84222 0 151700 -514.84222 -514.84222 0.00073144622 0.00062115649 0.00087793676 0.00069524542 -514.84222 0 151800 -514.84222 -514.84222 -0.00011920978 -0.00011834451 -0.00010681537 -0.00013246946 -514.84222 0 151900 -514.84222 -514.84222 -1.8275234e-08 6.9816092e-08 -8.2915361e-08 -4.1726432e-08 -514.84222 0 151925 -514.84222 -514.84222 -6.4012544e-10 -3.4337617e-09 1.0069691e-09 5.0641621e-10 -514.84222 0 Loop time of 0.669357 on 1 procs for 637 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 = -514.841926314 -514.842215818 -514.842215818 Force two-norm initial, final = 0.24853 6.17397e-12 Force max component initial, final = 0.230464 2.73072e-12 Final line search alpha, max atom move = 1 2.73072e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56658 | 0.56658 | 0.56658 | 0.0 | 84.65 Neigh | 0.022949 | 0.022949 | 0.022949 | 0.0 | 3.43 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05944 | | | 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 = 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 : 151925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151925 -514.86389 -514.86389 -248.14281 -4.7538262 -171.27798 -568.39661 -514.86389 0 152000 -514.86501 -514.86501 -6.646389 -24.159277 0.037961402 4.1821481 -514.86501 0 152100 -514.86504 -514.86504 0.75214589 1.0570235 0.45398907 0.74542511 -514.86504 0 152200 -514.86504 -514.86504 0.29106156 0.1540238 1.0492715 -0.33011059 -514.86504 0 152300 -514.86504 -514.86504 0.00090872635 0.052708096 -0.03408646 -0.015895457 -514.86504 0 152400 -514.86504 -514.86504 -0.0084292588 -0.014317241 0.014010541 -0.024981076 -514.86504 0 152456 -514.86504 -514.86504 4.3115412e-05 -1.0640924e-05 5.6964242e-05 8.3022917e-05 -514.86504 0 Loop time of 0.571416 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863890166 -514.865039569 -514.865039569 Force two-norm initial, final = 0.484057 2.73622e-07 Force max component initial, final = 0.452032 6.60256e-08 Final line search alpha, max atom move = 1 6.60256e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47098 | 0.47098 | 0.47098 | 0.0 | 82.42 Neigh | 0.03258 | 0.03258 | 0.03258 | 0.0 | 5.70 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.10 Other | | 0.04995 | | | 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 = 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 : 152456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152456 -514.89979 -514.89979 -418.46147 -191.34572 -204.73385 -859.30485 -514.89979 0 152500 -514.90237 -514.90237 138.5564 123.3241 28.026913 264.31818 -514.90237 0 152600 -514.90268 -514.90268 13.433856 5.0919038 24.463184 10.746481 -514.90268 0 152700 -514.90268 -514.90268 2.1872953 -5.8086762 7.6311837 4.7393783 -514.90268 0 152800 -514.90269 -514.90269 1.0417919 -0.47993516 1.731942 1.8733688 -514.90269 0 152895 -514.90269 -514.90269 -0.0069143266 -0.011094936 -0.0077695631 -0.001878481 -514.90269 0 Loop time of 0.512913 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 = -514.899787476 -514.902685197 -514.902685197 Force two-norm initial, final = 0.738599 2.44108e-05 Force max component initial, final = 0.683192 8.81697e-06 Final line search alpha, max atom move = 1 8.81697e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 76.72 Neigh | 0.059789 | 0.059789 | 0.059789 | 0.0 | 11.66 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.28 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04225 | | | 8.24 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 = 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 : 152895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152895 -514.95764 -514.95764 -559.9541 -366.45738 -195.78498 -1117.6199 -514.95764 0 152900 -514.96021 -514.96021 -57.178721 286.4908 -317.78339 -140.24358 -514.96021 0 153000 -514.96266 -514.96266 47.590655 36.717848 63.985913 42.068203 -514.96266 0 153100 -514.96278 -514.96278 -1.54823 -1.8277629 -1.6434405 -1.1734865 -514.96278 0 153200 -514.96278 -514.96278 -0.41236535 -0.27811498 -2.0430941 1.0841131 -514.96278 0 153300 -514.96278 -514.96278 -0.13451109 -0.21721122 -0.040295618 -0.14602642 -514.96278 0 153329 -514.96278 -514.96278 0.0048171881 -0.033096311 -0.041068472 0.088616347 -514.96278 0 Loop time of 0.456909 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95763807 -514.962784635 -514.962784635 Force two-norm initial, final = 0.975906 8.27207e-05 Force max component initial, final = 0.888138 7.0415e-05 Final line search alpha, max atom move = 1 7.0415e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35958 | 0.35958 | 0.35958 | 0.0 | 78.70 Neigh | 0.045033 | 0.045033 | 0.045033 | 0.0 | 9.86 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 3.16 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.03729 | | | 8.16 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: 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 = 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 : 153329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153329 -515.04019 -515.04019 -531.28611 -205.37448 -160.65007 -1227.8338 -515.04019 0 153400 -515.04605 -515.04605 14.53285 3.1452833 10.218414 30.234853 -515.04605 0 153500 -515.04628 -515.04628 1.7030002 -2.1007759 3.6806531 3.5291233 -515.04628 0 153600 -515.04628 -515.04628 -0.22368727 -0.11566194 -1.0269344 0.47153457 -515.04628 0 153700 -515.04628 -515.04628 0.14826897 0.44619327 -0.15222306 0.15083671 -515.04628 0 153745 -515.04628 -515.04628 -0.013630334 -0.01648198 -0.015326792 -0.0090822292 -515.04628 0 Loop time of 0.438206 on 1 procs for 416 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 = -515.040192485 -515.046284244 -515.046284244 Force two-norm initial, final = 1.0322 2.21268e-05 Force max component initial, final = 0.9751 1.30813e-05 Final line search alpha, max atom move = 1 1.30813e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35205 | 0.35205 | 0.35205 | 0.0 | 80.34 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 8.15 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 3.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03624 | | | 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: 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 = 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 : 153745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153745 -515.1417 -515.1417 -471.67041 -11.596198 -117.07923 -1286.3358 -515.1417 0 153800 -515.14797 -515.14797 -13.519205 -39.011926 -11.210409 9.6647198 -515.14797 0 153900 -515.14818 -515.14818 11.537794 -4.0827544 19.481901 19.214235 -515.14818 0 154000 -515.14819 -515.14819 -5.0419105 -3.6708229 -13.77318 2.3182719 -515.14819 0 154100 -515.14819 -515.14819 -1.6711428 1.2102147 -3.9312883 -2.2923548 -515.14819 0 154200 -515.1482 -515.1482 0.0062356162 -0.010179051 0.041874289 -0.012988389 -515.1482 0 154300 -515.1482 -515.1482 0.00025405855 0.00026565528 0.00026023 0.00023629038 -515.1482 0 154400 -515.1482 -515.1482 2.2097799e-07 -1.859427e-07 -3.5505782e-07 1.2039345e-06 -515.1482 0 154476 -515.1482 -515.1482 -2.352552e-07 -8.1389566e-08 -4.3427609e-07 -1.9009993e-07 -515.1482 0 Loop time of 0.800939 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.141702393 -515.148195298 -515.148195298 Force two-norm initial, final = 1.06623 3.82482e-10 Force max component initial, final = 1.02094 3.44507e-10 Final line search alpha, max atom move = 1 3.44507e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 78.51 Neigh | 0.08007 | 0.08007 | 0.08007 | 0.0 | 10.00 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 3.22 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.06536 | | | 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: 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 = 164 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 : 154476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154476 -515.2556 -515.2556 -429.14835 111.94898 -71.933947 -1327.4601 -515.2556 0 154500 -515.26151 -515.26151 -64.742369 -193.10072 -21.332858 20.20647 -515.26151 0 154600 -515.26234 -515.26234 -20.872382 3.9749818 -28.839875 -37.752253 -515.26234 0 154700 -515.26237 -515.26237 1.6328792 2.6059901 0.99748974 1.2951578 -515.26237 0 154800 -515.26237 -515.26237 0.0598736 0.04991878 0.1853956 -0.05569358 -515.26237 0 154900 -515.26237 -515.26237 0.0035581871 0.0040562733 0.0033760455 0.0032422424 -515.26237 0 154919 -515.26237 -515.26237 -0.00021493612 -0.00021411494 -0.00022926957 -0.00020142384 -515.26237 0 Loop time of 0.49039 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 = -515.255598365 -515.2623701 -515.2623701 Force two-norm initial, final = 1.10397 3.75667e-07 Force max component initial, final = 1.05302 1.81793e-07 Final line search alpha, max atom move = 1 1.81793e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38572 | 0.38572 | 0.38572 | 0.0 | 78.66 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 9.78 Comm | 0.015726 | 0.015726 | 0.015726 | 0.0 | 3.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.10 Other | | 0.04041 | | | 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: 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 = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154919 -515.37546 -515.37546 -399.91373 168.1758 -25.093413 -1342.8236 -515.37546 0 155000 -515.38216 -515.38216 -69.553123 -59.395605 -105.95735 -43.30642 -515.38216 0 155100 -515.3823 -515.3823 27.908201 40.569025 23.831674 19.323903 -515.3823 0 155200 -515.3823 -515.3823 1.5884034 0.80300491 2.4930455 1.4691597 -515.3823 0 155300 -515.3823 -515.3823 -0.15510774 -2.2764277 2.0690879 -0.25798343 -515.3823 0 155384 -515.3823 -515.3823 -0.045399523 -0.025717892 -0.0065791689 -0.10390151 -515.3823 0 Loop time of 0.546341 on 1 procs for 465 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375457083 -515.382304732 -515.382304732 Force two-norm initial, final = 1.12234 0.000101154 Force max component initial, final = 1.06471 8.23949e-05 Final line search alpha, max atom move = 1 8.23949e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40894 | 0.40894 | 0.40894 | 0.0 | 74.85 Neigh | 0.074547 | 0.074547 | 0.074547 | 0.0 | 13.64 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 3.38 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04381 | | | 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 = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155384 -515.49495 -515.49495 -441.10506 76.898735 -14.502721 -1385.7112 -515.49495 0 155400 -515.50087 -515.50087 223.08646 190.27733 289.21735 189.76471 -515.50087 0 155500 -515.50236 -515.50236 24.898953 21.2339 51.201608 2.2613517 -515.50236 0 155600 -515.50238 -515.50238 -0.24317262 1.1870105 0.10421295 -2.0207413 -515.50238 0 155700 -515.50238 -515.50238 -0.24446588 -0.87851282 0.22037877 -0.075263607 -515.50238 0 155738 -515.50238 -515.50238 -0.0068645092 -0.026004409 -0.020314549 0.02572543 -515.50238 0 Loop time of 0.419853 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 = -515.494951949 -515.502381295 -515.502381295 Force two-norm initial, final = 1.15202 3.88854e-05 Force max component initial, final = 1.09826 2.05975e-05 Final line search alpha, max atom move = 1 2.05975e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32513 | 0.32513 | 0.32513 | 0.0 | 77.44 Neigh | 0.044607 | 0.044607 | 0.044607 | 0.0 | 10.62 Comm | 0.013892 | 0.013892 | 0.013892 | 0.0 | 3.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.22 Other | | 0.03523 | | | 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 = 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 : 155738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155738 -515.61459 -515.61459 -653.21521 -194.44373 -71.352989 -1693.8489 -515.61459 0 155800 -515.62429 -515.62429 -15.323653 24.16954 -125.36371 55.223209 -515.62429 0 155900 -515.62483 -515.62483 -5.147904 -6.3835973 -0.10843635 -8.9516783 -515.62483 0 156000 -515.62485 -515.62485 3.3289922 1.4017827 6.1697813 2.4154125 -515.62485 0 156100 -515.62485 -515.62485 1.4032311 1.4870424 1.0427068 1.679944 -515.62485 0 156200 -515.62485 -515.62485 0.0082929784 0.0049734587 0.011749624 0.0081558521 -515.62485 0 156289 -515.62485 -515.62485 -0.00055753679 0.00084873669 0.0052605148 -0.0077818618 -515.62485 0 Loop time of 0.591392 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614593963 -515.624854028 -515.624854028 Force two-norm initial, final = 1.4026 8.46969e-06 Force max component initial, final = 1.34187 6.16549e-06 Final line search alpha, max atom move = 1 6.16549e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45985 | 0.45985 | 0.45985 | 0.0 | 77.76 Neigh | 0.064054 | 0.064054 | 0.064054 | 0.0 | 10.83 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 3.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.10 Other | | 0.04757 | | | 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: 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 = 142 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 : 156289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156289 -515.73829 -515.73829 -671.25371 -238.13953 -41.037693 -1734.5839 -515.73829 0 156300 -515.74494 -515.74494 141.38007 132.65186 204.93076 86.557591 -515.74494 0 156400 -515.74795 -515.74795 10.352798 -3.1685815 68.811041 -34.584066 -515.74795 0 156500 -515.748 -515.748 -4.8856482 -6.3861641 -6.4380877 -1.8326928 -515.748 0 156600 -515.748 -515.748 1.6639346 2.4224745 0.590213 1.9791164 -515.748 0 156668 -515.748 -515.748 0.032755097 -0.046942577 0.039359685 0.10584818 -515.748 0 Loop time of 0.485825 on 1 procs for 379 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 = -515.738285371 -515.748003589 -515.748003589 Force two-norm initial, final = 1.43387 0.000137373 Force max component initial, final = 1.37325 8.38096e-05 Final line search alpha, max atom move = 1 8.38096e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38371 | 0.38371 | 0.38371 | 0.0 | 78.98 Neigh | 0.052004 | 0.052004 | 0.052004 | 0.0 | 10.70 Comm | 0.014444 | 0.014444 | 0.014444 | 0.0 | 2.97 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.09 Other | | 0.03515 | | | 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: 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 = 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 : 156668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156668 -515.85157 -515.85157 -550.85053 -236.09743 31.037062 -1447.4912 -515.85157 0 156700 -515.8572 -515.8572 52.611761 -2.2941569 121.14838 38.981056 -515.8572 0 156800 -515.8578 -515.8578 10.453415 22.774192 3.5469404 5.0391144 -515.8578 0 156900 -515.85781 -515.85781 0.055453482 -0.095695266 -2.2038123 2.465868 -515.85781 0 157000 -515.85781 -515.85781 0.027606585 0.0081246354 0.071403994 0.0032911273 -515.85781 0 157100 -515.85781 -515.85781 0.016314637 0.0052352939 0.015106605 0.028602012 -515.85781 0 157107 -515.85781 -515.85781 -0.017229296 -0.023578252 -0.0075937787 -0.020515856 -515.85781 0 Loop time of 0.426521 on 1 procs for 439 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851566219 -515.857809358 -515.857809358 Force two-norm initial, final = 1.20191 2.9674e-05 Force max component initial, final = 1.14528 1.86461e-05 Final line search alpha, max atom move = 1 1.86461e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33705 | 0.33705 | 0.33705 | 0.0 | 79.02 Neigh | 0.040814 | 0.040814 | 0.040814 | 0.0 | 9.57 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.10 Other | | 0.03433 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 157107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157107 -515.93872 -515.93872 -479.34575 -387.72243 47.537231 -1097.8521 -515.93872 0 157200 -515.94223 -515.94223 10.842485 17.476957 40.408566 -25.358069 -515.94223 0 157300 -515.94226 -515.94226 0.17196294 0.34660991 -0.73101368 0.9002926 -515.94226 0 157400 -515.94227 -515.94227 -0.059594861 -0.099504193 -0.29667737 0.21739698 -515.94227 0 157500 -515.94227 -515.94227 -0.16396366 -0.20557578 -0.10552634 -0.18078888 -515.94227 0 157533 -515.94227 -515.94227 -0.010583761 -0.015436036 -0.0070428596 -0.009272389 -515.94227 0 Loop time of 0.428594 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938716638 -515.942265038 -515.942265038 Force two-norm initial, final = 0.954222 1.76578e-05 Force max component initial, final = 0.868261 1.22043e-05 Final line search alpha, max atom move = 1 1.22043e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35063 | 0.35063 | 0.35063 | 0.0 | 81.81 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 6.53 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 3.09 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03623 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 157533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157533 -515.99348 -515.99348 -375.77849 -512.84719 98.766164 -713.25445 -515.99348 0 157600 -515.99494 -515.99494 -6.2275947 35.421913 -19.68954 -34.415158 -515.99494 0 157700 -515.99497 -515.99497 8.2623783 4.0978738 6.7620396 13.927222 -515.99497 0 157800 -515.99498 -515.99498 -1.319431 -2.8250535 -3.1958007 2.0625613 -515.99498 0 157900 -515.99498 -515.99498 -0.024847926 0.25447916 -0.34594404 0.016921098 -515.99498 0 158000 -515.99498 -515.99498 -0.0089452812 0.16700419 0.012121952 -0.20596198 -515.99498 0 158017 -515.99498 -515.99498 0.078700383 0.12039598 0.036825988 0.078879181 -515.99498 0 Loop time of 0.446771 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 = -515.993479001 -515.994977815 -515.994977815 Force two-norm initial, final = 0.718193 0.000118562 Force max component initial, final = 0.563903 9.51757e-05 Final line search alpha, max atom move = 1 9.51757e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35603 | 0.35603 | 0.35603 | 0.0 | 79.69 Neigh | 0.041498 | 0.041498 | 0.041498 | 0.0 | 9.29 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 3.18 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03454 | | | 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: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 Neighbor list builds = 106 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 : 158017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158017 -516.01236 -516.01236 -216.05757 -546.77027 204.00772 -305.41015 -516.01236 0 158100 -516.01266 -516.01266 4.7119525 -12.732217 10.420807 16.447268 -516.01266 0 158200 -516.01267 -516.01267 0.11892135 0.85005343 0.6766841 -1.1699735 -516.01267 0 158300 -516.01267 -516.01267 0.23189092 0.25120696 0.30553157 0.13893423 -516.01267 0 158400 -516.01267 -516.01267 -0.00615383 0.12554123 -0.058191474 -0.085811242 -516.01267 0 158438 -516.01267 -516.01267 -0.00043589763 -0.0021028959 0.00064500496 0.0001501981 -516.01267 0 Loop time of 0.367552 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012356221 -516.012667177 -516.012667177 Force two-norm initial, final = 0.525295 2.80332e-06 Force max component initial, final = 0.432175 1.66229e-06 Final line search alpha, max atom move = 1 1.66229e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3091 | 0.3091 | 0.3091 | 0.0 | 84.10 Neigh | 0.017039 | 0.017039 | 0.017039 | 0.0 | 4.64 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 2.95 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.10 Other | | 0.03011 | | | 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: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 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 : 158438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158438 -515.9967 -515.9967 -49.7413 -525.64727 301.55691 74.866463 -515.9967 0 158500 -515.9968 -515.9968 -1.416674 -3.5768148 1.87832 -2.5515272 -515.9968 0 158600 -515.9968 -515.9968 0.01886054 0.06973343 -0.20289907 0.18974726 -515.9968 0 158614 -515.9968 -515.9968 0.0031597553 -0.0027073031 -0.038595687 0.050782256 -515.9968 0 Loop time of 0.164749 on 1 procs for 176 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996703111 -515.996795927 -515.996795927 Force two-norm initial, final = 0.48308 5.49179e-05 Force max component initial, final = 0.415426 4.01312e-05 Final line search alpha, max atom move = 1 4.01312e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14167 | 0.14167 | 0.14167 | 0.0 | 85.99 Neigh | 0.0040686 | 0.0040686 | 0.0040686 | 0.0 | 2.47 Comm | 0.0046408 | 0.0046408 | 0.0046408 | 0.0 | 2.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.10 Other | | 0.01417 | | | 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: 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 = 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 : 158614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158614 -515.94459 -515.94459 299.10666 100.37684 178.02796 618.91517 -515.94459 0 158700 -515.94569 -515.94569 -8.8306935 -6.7197465 -15.628104 -4.14423 -515.94569 0 158800 -515.9457 -515.9457 -0.66539887 -1.0914089 -0.23752706 -0.66726067 -515.9457 0 158900 -515.9457 -515.9457 0.058068508 0.087165602 0.031262609 0.055777314 -515.9457 0 159000 -515.9457 -515.9457 0.088198907 0.06335211 0.077614135 0.12363048 -515.9457 0 159100 -515.9457 -515.9457 3.3869263e-06 8.4382199e-07 1.0444067e-07 9.2125161e-06 -515.9457 0 159200 -515.9457 -515.9457 -1.3442819e-07 -1.4658468e-07 -9.1264199e-08 -1.6543569e-07 -515.9457 0 159212 -515.9457 -515.9457 -1.3683099e-08 -9.3305791e-09 -6.0401523e-09 -2.5678565e-08 -515.9457 0 Loop time of 0.560286 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944592051 -515.945702073 -515.945702073 Force two-norm initial, final = 0.536214 3.87228e-11 Force max component initial, final = 0.489124 2.02936e-11 Final line search alpha, max atom move = 1 2.02936e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 84.16 Neigh | 0.024949 | 0.024949 | 0.024949 | 0.0 | 4.45 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.92 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.04675 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 159212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159212 -515.89315 -515.89315 124.13859 -411.49349 299.70891 484.20036 -515.89315 0 159300 -515.89392 -515.89392 23.783434 31.227178 13.309349 26.813776 -515.89392 0 159400 -515.89393 -515.89393 -3.6752784 -2.629789 -2.8020872 -5.593959 -515.89393 0 159500 -515.89393 -515.89393 0.15844331 -0.27581974 0.99802702 -0.24687736 -515.89393 0 159600 -515.89393 -515.89393 -0.00027169706 0.028404092 0.0015107493 -0.030729932 -515.89393 0 159700 -515.89393 -515.89393 -9.7217948e-05 1.001916e-05 4.8860508e-05 -0.00035053351 -515.89393 0 159800 -515.89393 -515.89393 -1.3158901e-05 -1.5345131e-05 -1.550455e-05 -8.6270212e-06 -515.89393 0 159900 -515.89393 -515.89393 8.5729925e-07 1.3936858e-06 4.3722159e-07 7.4099038e-07 -515.89393 0 159918 -515.89393 -515.89393 5.4613097e-08 5.2188942e-08 5.3931561e-08 5.7718789e-08 -515.89393 0 Loop time of 0.627668 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89315056 -515.893925656 -515.893925656 Force two-norm initial, final = 0.568323 1.13157e-10 Force max component initial, final = 0.382733 4.56198e-11 Final line search alpha, max atom move = 1 4.56198e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 85.82 Neigh | 0.017602 | 0.017602 | 0.017602 | 0.0 | 2.80 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.85 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05273 | | | 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: 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 = 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 : 159918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159918 -515.82726 -515.82726 293.1573 -209.73763 344.98523 744.2243 -515.82726 0 160000 -515.82893 -515.82893 -1.8801098 -4.5812109 -1.4574574 0.39833878 -515.82893 0 160100 -515.82894 -515.82894 -2.3548951 0.70418732 1.0116548 -8.7805275 -515.82894 0 160200 -515.82894 -515.82894 0.04253672 -0.15471151 0.30061859 -0.018296931 -515.82894 0 160300 -515.82894 -515.82894 -0.0057413194 -0.026074878 -0.015693719 0.024544639 -515.82894 0 160398 -515.82894 -515.82894 0.00024275301 -0.003001724 -0.0014845136 0.0052144966 -515.82894 0 Loop time of 0.435153 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.827259885 -515.828942152 -515.828942152 Force two-norm initial, final = 0.692786 5.23378e-06 Force max component initial, final = 0.588323 4.12199e-06 Final line search alpha, max atom move = 1 4.12199e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36374 | 0.36374 | 0.36374 | 0.0 | 83.59 Neigh | 0.022494 | 0.022494 | 0.022494 | 0.0 | 5.17 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 2.98 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03542 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160398 -515.76062 -515.76062 438.7976 32.851994 356.74109 926.79973 -515.76062 0 160400 -515.76077 -515.76077 -5.0331639 111.50475 46.911554 -173.5158 -515.76077 0 160500 -515.76312 -515.76312 -4.776584 -0.96064296 -6.412947 -6.9561621 -515.76312 0 160600 -515.76314 -515.76314 -0.66993342 -3.0816408 1.2891466 -0.21730608 -515.76314 0 160700 -515.76314 -515.76314 0.46789818 0.37853084 0.57087323 0.45429049 -515.76314 0 160800 -515.76314 -515.76314 -0.021475492 -0.22462476 0.079374529 0.08082376 -515.76314 0 160900 -515.76314 -515.76314 -0.0086189915 -0.019158298 -0.006941657 0.0002429806 -515.76314 0 160928 -515.76314 -515.76314 -0.00051151908 -0.00070805047 -0.00018037174 -0.00064613503 -515.76314 0 Loop time of 0.476056 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 = -515.760617932 -515.763136979 -515.763136979 Force two-norm initial, final = 0.814065 7.90791e-07 Force max component initial, final = 0.732809 5.60048e-07 Final line search alpha, max atom move = 1 5.60048e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39636 | 0.39636 | 0.39636 | 0.0 | 83.26 Neigh | 0.025891 | 0.025891 | 0.025891 | 0.0 | 5.44 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.03889 | | | 8.17 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 = 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 : 160928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160928 -515.70331 -515.70331 466.41797 103.43553 311.39298 984.42541 -515.70331 0 161000 -515.70598 -515.70598 5.3612247 5.9009752 17.312106 -7.1294068 -515.70598 0 161100 -515.70604 -515.70604 -0.69249196 -3.6846311 0.92673714 0.68041812 -515.70604 0 161200 -515.70604 -515.70604 0.32345099 0.38824976 0.3106847 0.27141851 -515.70604 0 161300 -515.70604 -515.70604 0.0092816176 0.35735306 -0.28378209 -0.045726118 -515.70604 0 161374 -515.70604 -515.70604 0.0022873546 0.0036486975 0.00058755413 0.0026258121 -515.70604 0 Loop time of 0.405147 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 = -515.703306585 -515.706042079 -515.706042079 Force two-norm initial, final = 0.847428 9.75553e-06 Force max component initial, final = 0.778621 2.88694e-06 Final line search alpha, max atom move = 1 2.88694e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3339 | 0.3339 | 0.3339 | 0.0 | 82.41 Neigh | 0.025733 | 0.025733 | 0.025733 | 0.0 | 6.35 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 3.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.03271 | | | 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: 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 = 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 : 161374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161374 -515.65914 -515.65914 443.06259 110.0296 249.57376 969.58442 -515.65914 0 161400 -515.66125 -515.66125 13.932458 20.195891 17.609991 3.9914913 -515.66125 0 161500 -515.66157 -515.66157 3.3038722 6.4001046 12.855083 -9.3435711 -515.66157 0 161600 -515.66158 -515.66158 0.62590176 0.61015411 0.096805099 1.1707461 -515.66158 0 161700 -515.66158 -515.66158 -0.11128488 -0.79892025 0.44163366 0.023431963 -515.66158 0 161800 -515.66158 -515.66158 -0.004042817 0.0020874023 -0.072348092 0.058132239 -515.66158 0 161852 -515.66158 -515.66158 -0.0012186039 0.035788745 -0.0046804037 -0.034764153 -515.66158 0 Loop time of 0.44854 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659138813 -515.66157787 -515.66157787 Force two-norm initial, final = 0.818792 5.50494e-05 Force max component initial, final = 0.767157 2.83261e-05 Final line search alpha, max atom move = 1 2.83261e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36299 | 0.36299 | 0.36299 | 0.0 | 80.93 Neigh | 0.035627 | 0.035627 | 0.035627 | 0.0 | 7.94 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.08 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.10 Other | | 0.03559 | | | 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: 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 = 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 : 161852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161852 -515.62977 -515.62977 360.30503 13.910637 192.18007 874.82438 -515.62977 0 161900 -515.63157 -515.63157 -20.870014 -34.125017 -9.3116036 -19.173422 -515.63157 0 162000 -515.63168 -515.63168 -2.1579651 -0.10772562 -5.464236 -0.90193383 -515.63168 0 162100 -515.63168 -515.63168 0.0097860647 0.70757564 -1.1657179 0.48750041 -515.63168 0 162200 -515.63168 -515.63168 0.019896213 0.56272466 -0.27914987 -0.22388615 -515.63168 0 162300 -515.63168 -515.63168 0.071172729 0.018215415 0.34659133 -0.15128855 -515.63168 0 162400 -515.63168 -515.63168 0.0048805924 0.007388668 -0.001803764 0.0090568732 -515.63168 0 162500 -515.63168 -515.63168 0.00018249862 9.996023e-06 0.0002680438 0.00026945605 -515.63168 0 162600 -515.63168 -515.63168 4.7866525e-07 -2.6293181e-06 -1.9663359e-06 6.0316497e-06 -515.63168 0 162631 -515.63168 -515.63168 -3.1525268e-09 -2.0271402e-08 -1.1994953e-08 2.2808774e-08 -515.63168 0 Loop time of 0.693102 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 = -515.629774731 -515.631677982 -515.631677982 Force two-norm initial, final = 0.724108 8.01609e-11 Force max component initial, final = 0.692409 1.80521e-11 Final line search alpha, max atom move = 1 1.80521e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 84.84 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 3.83 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.93 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Other | | 0.05733 | | | 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: 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 = 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 : 162631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162631 -515.61245 -515.61245 246.64659 -99.862316 125.98632 713.81577 -515.61245 0 162700 -515.61349 -515.61349 -1.3145611 -7.3209144 -1.4874176 4.8646488 -515.61349 0 162800 -515.61352 -515.61352 0.98285165 3.9595099 -1.9560842 0.94512927 -515.61352 0 162900 -515.61352 -515.61352 1.5681424 0.1065757 3.5791261 1.0187253 -515.61352 0 163000 -515.61352 -515.61352 -0.0048324799 -0.080569326 0.090016129 -0.023944242 -515.61352 0 163044 -515.61352 -515.61352 -0.00095416664 0.00093508203 -0.0039227321 0.00012515014 -515.61352 0 Loop time of 0.392324 on 1 procs for 413 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 = -515.612451631 -515.613524812 -515.613524812 Force two-norm initial, final = 0.587676 5.58901e-06 Force max component initial, final = 0.56516 3.10653e-06 Final line search alpha, max atom move = 1 3.10653e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32082 | 0.32082 | 0.32082 | 0.0 | 81.77 Neigh | 0.027035 | 0.027035 | 0.027035 | 0.0 | 6.89 Comm | 0.011928 | 0.011928 | 0.011928 | 0.0 | 3.04 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.10 Other | | 0.03207 | | | 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: 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 : 163044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163044 -515.6059 -515.6059 203.4712 -1.2995935 69.552774 542.16041 -515.6059 0 163100 -515.60637 -515.60637 -43.563129 -21.388673 -23.807534 -85.493181 -515.60637 0 163200 -515.60641 -515.60641 -2.5980952 -1.1391645 -3.0723463 -3.5827749 -515.60641 0 163300 -515.60641 -515.60641 -0.59897718 -1.4291491 2.6718293 -3.0396117 -515.60641 0 163400 -515.60641 -515.60641 0.10676982 0.78305718 0.043694268 -0.50644198 -515.60641 0 163500 -515.60641 -515.60641 0.034004608 0.031179773 0.021065966 0.049768085 -515.60641 0 163600 -515.60641 -515.60641 6.0731835e-05 0.00032805204 8.5122033e-05 -0.00023097857 -515.60641 0 163700 -515.60641 -515.60641 2.3038708e-05 1.103315e-05 2.1508388e-05 3.6574585e-05 -515.60641 0 163800 -515.60641 -515.60641 3.1735638e-08 2.6352453e-07 -2.847257e-07 1.1640809e-07 -515.60641 0 163843 -515.60641 -515.60641 1.8340085e-08 1.7318957e-08 2.0981728e-08 1.671957e-08 -515.60641 0 Loop time of 0.737241 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605899421 -515.606414389 -515.606414389 Force two-norm initial, final = 0.437084 2.68384e-11 Force max component initial, final = 0.429346 1.6619e-11 Final line search alpha, max atom move = 1 1.6619e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63285 | 0.63285 | 0.63285 | 0.0 | 85.84 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 2.77 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 2.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.11 Other | | 0.06215 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 163843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163843 -515.60972 -515.60972 143.84447 88.817599 9.3815732 333.33424 -515.60972 0 163900 -515.60986 -515.60986 6.6413174 2.6818339 -2.3530574 19.595176 -515.60986 0 164000 -515.60987 -515.60987 -0.46175102 -1.6608851 -3.4058287 3.6814608 -515.60987 0 164100 -515.60987 -515.60987 -2.6483376 -0.3815712 -10.287563 2.7241212 -515.60987 0 164200 -515.60987 -515.60987 0.066201631 0.093584093 0.099809165 0.005211636 -515.60987 0 164300 -515.60987 -515.60987 -0.0094132038 -0.0046989303 -0.032349777 0.0088090963 -515.60987 0 164317 -515.60987 -515.60987 0.043055113 -0.050431603 0.086004417 0.093592525 -515.60987 0 Loop time of 0.435328 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609716854 -515.609868912 -515.609868912 Force two-norm initial, final = 0.274772 0.000109308 Force max component initial, final = 0.264017 7.41285e-05 Final line search alpha, max atom move = 1 7.41285e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37185 | 0.37185 | 0.37185 | 0.0 | 85.42 Neigh | 0.014083 | 0.014083 | 0.014083 | 0.0 | 3.23 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.10 Other | | 0.03641 | | | 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 = 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 : 164317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164317 -515.62269 -515.62269 102.50079 175.67232 -40.218595 172.04865 -515.62269 0 164400 -515.62276 -515.62276 0.22202493 -5.7919951 1.8545546 4.6035153 -515.62276 0 164500 -515.62276 -515.62276 -0.17146862 -0.024356627 0.30738728 -0.79743651 -515.62276 0 164600 -515.62276 -515.62276 -0.050367268 -0.16774859 -0.1496387 0.16628549 -515.62276 0 164700 -515.62276 -515.62276 0.042069435 0.026302965 0.057759059 0.042146281 -515.62276 0 164800 -515.62276 -515.62276 1.144961e-06 1.7626097e-05 -1.8107264e-05 3.9160507e-06 -515.62276 0 Loop time of 0.433208 on 1 procs for 483 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 = -515.622694003 -515.622758297 -515.622758297 Force two-norm initial, final = 0.200922 4.2792e-08 Force max component initial, final = 0.139156 1.43449e-08 Final line search alpha, max atom move = 1 1.43449e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37727 | 0.37727 | 0.37727 | 0.0 | 87.09 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 1.42 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 2.77 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.03727 | | | 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 : 164800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164800 -515.64395 -515.64395 25.682239 140.57625 -84.841624 21.31209 -515.64395 0 164900 -515.64411 -515.64411 0.49763174 0.011859508 1.1859454 0.29509028 -515.64411 0 165000 -515.64411 -515.64411 0.0071596687 0.023765756 -0.021156178 0.018869428 -515.64411 0 165100 -515.64411 -515.64411 8.8979048e-05 1.4145709e-05 0.0003132471 -6.0455667e-05 -515.64411 0 165200 -515.64411 -515.64411 -2.6594413e-08 -2.5084038e-06 -9.9858787e-07 3.4272084e-06 -515.64411 0 165215 -515.64411 -515.64411 -1.0430367e-06 -1.4164081e-06 -6.5936626e-07 -1.0533358e-06 -515.64411 0 Loop time of 0.350496 on 1 procs for 415 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 = -515.643952067 -515.644114271 -515.644114271 Force two-norm initial, final = 0.14976 2.07953e-09 Force max component initial, final = 0.111362 1.12199e-09 Final line search alpha, max atom move = 1 1.12199e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30725 | 0.30725 | 0.30725 | 0.0 | 87.66 Neigh | 0.0035119 | 0.0035119 | 0.0035119 | 0.0 | 1.00 Comm | 0.0096538 | 0.0096538 | 0.0096538 | 0.0 | 2.75 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.11 Other | | 0.02964 | | | 8.46 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 = 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 : 165215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165215 -515.67538 -515.67538 -128.70808 -61.646295 -132.77334 -191.70459 -515.67538 0 165300 -515.67593 -515.67593 1.85313 11.933922 -3.1404116 -3.2341208 -515.67593 0 165400 -515.67593 -515.67593 0.70460311 0.29350227 0.97876973 0.84153732 -515.67593 0 165500 -515.67593 -515.67593 0.89502897 0.36761902 1.0958228 1.221645 -515.67593 0 165600 -515.67593 -515.67593 -0.00011329054 -0.0079583049 0.0017490261 0.0058694072 -515.67593 0 165659 -515.67593 -515.67593 0.00066461669 0.003891994 -0.0018671299 -3.1014008e-05 -515.67593 0 Loop time of 0.395948 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675384802 -515.675930064 -515.675930064 Force two-norm initial, final = 0.224513 4.37313e-06 Force max component initial, final = 0.151864 3.08288e-06 Final line search alpha, max atom move = 1 3.08288e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33426 | 0.33426 | 0.33426 | 0.0 | 84.42 Neigh | 0.016923 | 0.016923 | 0.016923 | 0.0 | 4.27 Comm | 0.011563 | 0.011563 | 0.011563 | 0.0 | 2.92 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.11 Other | | 0.0327 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 165659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165659 -515.71713 -515.71713 -203.73716 -72.625906 -174.0448 -364.54076 -515.71713 0 165700 -515.71804 -515.71804 -1.9837276 -0.9854096 0.88345392 -5.8492271 -515.71804 0 165800 -515.71807 -515.71807 -2.7372982 -0.1190986 -0.64191886 -7.4508772 -515.71807 0 165900 -515.71807 -515.71807 0.0097975335 -0.02410355 -0.025201816 0.078697967 -515.71807 0 166000 -515.71807 -515.71807 0.0046269634 -0.002365346 0.0029727419 0.013273494 -515.71807 0 166042 -515.71807 -515.71807 8.187771e-06 -0.0002857113 -0.00047391547 0.00078419008 -515.71807 0 Loop time of 0.354655 on 1 procs for 383 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717126645 -515.718068754 -515.718068754 Force two-norm initial, final = 0.355806 8.72341e-07 Force max component initial, final = 0.288748 6.21121e-07 Final line search alpha, max atom move = 1 6.21121e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29509 | 0.29509 | 0.29509 | 0.0 | 83.20 Neigh | 0.019527 | 0.019527 | 0.019527 | 0.0 | 5.51 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 2.95 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.11 Other | | 0.02911 | | | 8.21 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 = 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 : 166042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166042 -515.7669 -515.7669 -299.12899 -136.6001 -227.45247 -533.33439 -515.7669 0 166100 -515.76823 -515.76823 -2.1254383 2.0764274 -2.6078325 -5.8449098 -515.76823 0 166200 -515.76826 -515.76826 2.8930788 1.5620517 0.41302574 6.704159 -515.76826 0 166300 -515.76826 -515.76826 0.40100904 -0.36220239 0.16798513 1.3972444 -515.76826 0 166400 -515.76826 -515.76826 -0.13278516 -0.15663986 -0.15277258 -0.088943041 -515.76826 0 166435 -515.76826 -515.76826 0.0017791051 -0.0047957979 -0.00434662 0.014479733 -515.76826 0 Loop time of 0.376058 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766897263 -515.768260856 -515.768260856 Force two-norm initial, final = 0.499861 3.46563e-05 Force max component initial, final = 0.422377 1.14667e-05 Final line search alpha, max atom move = 1 1.14667e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30499 | 0.30499 | 0.30499 | 0.0 | 81.10 Neigh | 0.029292 | 0.029292 | 0.029292 | 0.0 | 7.79 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.10 Other | | 0.02981 | | | 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: 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 = 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 : 166435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166435 -515.81978 -515.81978 -258.8547 10.339331 -231.88123 -555.0222 -515.81978 0 166500 -515.82098 -515.82098 1.8374521 11.458137 -1.2318398 -4.7139413 -515.82098 0 166600 -515.82099 -515.82099 0.84758228 -0.26018329 0.36482824 2.4381019 -515.82099 0 166700 -515.82099 -515.82099 0.14663207 0.27901932 0.0778792 0.082997703 -515.82099 0 166800 -515.82099 -515.82099 -9.7467419e-05 0.0032067128 0.00017756971 -0.0036766848 -515.82099 0 166900 -515.82099 -515.82099 -8.9083944e-06 -6.2606692e-06 -1.1930214e-05 -8.5342997e-06 -515.82099 0 167000 -515.82099 -515.82099 -2.3720228e-09 -1.3330914e-08 6.9274862e-09 -7.1264071e-10 -515.82099 0 167002 -515.82099 -515.82099 4.2519749e-08 7.7720319e-08 2.1202424e-08 2.8636504e-08 -515.82099 0 Loop time of 0.494746 on 1 procs for 567 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819776693 -515.820990356 -515.820990356 Force two-norm initial, final = 0.499937 6.80183e-11 Force max component initial, final = 0.439454 6.15222e-11 Final line search alpha, max atom move = 1 6.15222e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42056 | 0.42056 | 0.42056 | 0.0 | 85.01 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 3.95 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 2.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.11 Other | | 0.03972 | | | 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: 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 : 167002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167002 -515.86565 -515.86565 -125.71825 230.47704 -192.00645 -415.62535 -515.86565 0 167100 -515.8663 -515.8663 0.74256221 1.0443982 1.275252 -0.091963499 -515.8663 0 167200 -515.86631 -515.86631 -0.41850117 -0.85505529 0.029429879 -0.4298781 -515.86631 0 167300 -515.86631 -515.86631 -0.060869491 0.045286586 0.13605134 -0.3639464 -515.86631 0 167400 -515.86631 -515.86631 0.03980638 0.0543617 0.016176711 0.048880729 -515.86631 0 167465 -515.86631 -515.86631 -4.1522987e-05 -8.3269095e-06 0.000105753 -0.00022199505 -515.86631 0 Loop time of 0.403766 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865647086 -515.866305433 -515.866305433 Force two-norm initial, final = 0.419902 2.77648e-07 Force max component initial, final = 0.32902 1.75746e-07 Final line search alpha, max atom move = 1 1.75746e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34475 | 0.34475 | 0.34475 | 0.0 | 85.38 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 3.55 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 2.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03271 | | | 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: 19518 ave 19518 max 19518 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 : 167465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167465 -515.89443 -515.89443 30.057269 389.31539 -128.88929 -170.25429 -515.89443 0 167500 -515.89457 -515.89457 5.0874717 4.2633249 8.5283709 2.4707192 -515.89457 0 167600 -515.89458 -515.89458 1.102188 1.2726998 -0.66304803 2.6969123 -515.89458 0 167700 -515.89458 -515.89458 2.1156333 3.2898534 -0.11064849 3.167695 -515.89458 0 167800 -515.89458 -515.89458 1.9546696 -0.4051291 2.5125874 3.7565504 -515.89458 0 167900 -515.89458 -515.89458 -0.038793468 -0.04768081 -0.029336795 -0.0393628 -515.89458 0 168000 -515.89458 -515.89458 -0.00025776169 -0.00068539774 0.00038908876 -0.00047697609 -515.89458 0 168100 -515.89458 -515.89458 -4.2120715e-05 -2.3286696e-05 -7.107819e-05 -3.1997259e-05 -515.89458 0 168187 -515.89458 -515.89458 1.6020619e-08 1.3755045e-06 5.5368978e-07 -1.8811324e-06 -515.89458 0 Loop time of 0.624618 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89443471 -515.894580347 -515.894580347 Force two-norm initial, final = 0.354335 1.9241e-09 Force max component initial, final = 0.308159 1.48911e-09 Final line search alpha, max atom move = 1 1.48911e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54727 | 0.54727 | 0.54727 | 0.0 | 87.62 Neigh | 0.0072055 | 0.0072055 | 0.0072055 | 0.0 | 1.15 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 2.74 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.10 Other | | 0.05224 | | | 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 = 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 : 168187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168187 -515.89909 -515.89909 140.82654 437.98821 -68.767352 53.258753 -515.89909 0 168200 -515.89914 -515.89914 -5.3821117 -5.1813362 -12.633169 1.6681704 -515.89914 0 168300 -515.89914 -515.89914 -0.50850971 -0.90670629 -0.61855771 -0.00026512784 -515.89914 0 168400 -515.89914 -515.89914 -0.031976182 -0.03382038 -0.00026143586 -0.061846731 -515.89914 0 168500 -515.89914 -515.89914 -0.014321485 -0.015595371 -0.0072517336 -0.020117349 -515.89914 0 168505 -515.89914 -515.89914 0.008622698 0.007291946 0.019510987 -0.00093483834 -515.89914 0 Loop time of 0.282472 on 1 procs for 318 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 = -515.899087309 -515.899144043 -515.899144043 Force two-norm initial, final = 0.354335 2.25905e-05 Force max component initial, final = 0.346684 1.54462e-05 Final line search alpha, max atom move = 1 1.54462e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24594 | 0.24594 | 0.24594 | 0.0 | 87.07 Neigh | 0.0047591 | 0.0047591 | 0.0047591 | 0.0 | 1.68 Comm | 0.0078721 | 0.0078721 | 0.0078721 | 0.0 | 2.79 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.10 Other | | 0.02355 | | | 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 = 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 : 168505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168505 -515.87656 -515.87656 164.16937 359.14073 -48.925442 182.29282 -515.87656 0 168600 -515.8769 -515.8769 -4.9757716 0.82672147 3.9810392 -19.735076 -515.8769 0 168700 -515.87691 -515.87691 0.7288585 0.86261778 1.1651208 0.15883696 -515.87691 0 168800 -515.87691 -515.87691 0.36158361 0.74458131 0.25161006 0.088559471 -515.87691 0 168900 -515.87691 -515.87691 0.035059502 0.26308701 -0.0037859678 -0.15412254 -515.87691 0 168958 -515.87691 -515.87691 0.00045650963 0.00037724645 0.0003132915 0.00067899095 -515.87691 0 Loop time of 0.401149 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876555931 -515.87690527 -515.87690527 Force two-norm initial, final = 0.333434 9.20438e-07 Force max component initial, final = 0.284299 5.37531e-07 Final line search alpha, max atom move = 1 5.37531e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34571 | 0.34571 | 0.34571 | 0.0 | 86.18 Neigh | 0.010076 | 0.010076 | 0.010076 | 0.0 | 2.51 Comm | 0.01129 | 0.01129 | 0.01129 | 0.0 | 2.81 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.0336 | | | 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: 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 = 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 : 168958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168958 -515.82564 -515.82564 131.23371 175.93623 -90.657585 308.42248 -515.82564 0 169000 -515.8265 -515.8265 -0.041810535 -28.2252 16.247223 11.852546 -515.8265 0 169100 -515.82654 -515.82654 -0.5319209 -1.798646 -0.28262616 0.48550942 -515.82654 0 169200 -515.82654 -515.82654 -0.60173815 0.55799015 -1.618101 -0.74510355 -515.82654 0 169300 -515.82654 -515.82654 -0.69719943 -1.8147937 -0.64918221 0.37237762 -515.82654 0 169400 -515.82654 -515.82654 0.049992118 0.068404915 -0.0021599814 0.083731419 -515.82654 0 169500 -515.82654 -515.82654 0.00025786257 0.0001677807 0.00034947645 0.00025633055 -515.82654 0 169543 -515.82654 -515.82654 -1.9403518e-05 -2.8889995e-05 1.6229604e-05 -4.5550164e-05 -515.82654 0 Loop time of 0.543979 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 = -515.825637771 -515.826535834 -515.826535834 Force two-norm initial, final = 0.325284 4.56396e-08 Force max component initial, final = 0.244181 3.60622e-08 Final line search alpha, max atom move = 1 3.60622e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4551 | 0.4551 | 0.4551 | 0.0 | 83.66 Neigh | 0.027212 | 0.027212 | 0.027212 | 0.0 | 5.00 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.97 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.04481 | | | 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: 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 = 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 : 169543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169543 -515.74716 -515.74716 166.4859 64.379948 -81.869223 516.94698 -515.74716 0 169600 -515.74904 -515.74904 -5.6409461 -10.209668 4.8242325 -11.537403 -515.74904 0 169700 -515.74907 -515.74907 0.47357224 3.2499822 1.2310623 -3.0603279 -515.74907 0 169800 -515.74907 -515.74907 -0.47712118 -3.877291 -0.81102039 3.2569478 -515.74907 0 169900 -515.74907 -515.74907 -1.6289287 -3.435916 -0.66614135 -0.78472869 -515.74907 0 170000 -515.74907 -515.74907 -0.12408782 0.07913025 -0.43640379 -0.014989917 -515.74907 0 170100 -515.74907 -515.74907 -0.025273984 -0.0047049994 -0.042135152 -0.028981801 -515.74907 0 170200 -515.74907 -515.74907 -0.13616551 -0.10773825 -0.12246204 -0.17829625 -515.74907 0 170300 -515.74907 -515.74907 0.036203165 0.09105687 -0.0019339921 0.019486619 -515.74907 0 170367 -515.74907 -515.74907 0.00020859531 0.00025782706 0.00019287898 0.00017507989 -515.74907 0 Loop time of 0.767602 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74715852 -515.749072903 -515.749072903 Force two-norm initial, final = 0.467761 2.92065e-07 Force max component initial, final = 0.409323 2.04188e-07 Final line search alpha, max atom move = 1 2.04188e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64862 | 0.64862 | 0.64862 | 0.0 | 84.50 Neigh | 0.03104 | 0.03104 | 0.03104 | 0.0 | 4.04 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.11 Other | | 0.06457 | | | 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: 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 = 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 : 170367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170367 -515.64725 -515.64725 259.70232 49.382331 -29.854335 759.57897 -515.64725 0 170400 -515.65044 -515.65044 -231.90704 -227.51657 -107.86244 -360.34213 -515.65044 0 170500 -515.65063 -515.65063 5.9175601 -1.6009796 0.55815617 18.795504 -515.65063 0 170600 -515.65063 -515.65063 0.01691 2.2806137 -4.3707723 2.1408886 -515.65063 0 170700 -515.65063 -515.65063 -0.75223813 -1.9690161 -1.4750549 1.1873567 -515.65063 0 170800 -515.65063 -515.65063 0.045806281 0.03933545 0.023571363 0.074512029 -515.65063 0 170899 -515.65063 -515.65063 -0.00044740311 6.1939227e-05 -0.0039033157 0.0024991671 -515.65063 0 Loop time of 0.505254 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647249234 -515.650634106 -515.650634106 Force two-norm initial, final = 0.662359 5.31743e-06 Force max component initial, final = 0.601539 3.09199e-06 Final line search alpha, max atom move = 1 3.09199e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41567 | 0.41567 | 0.41567 | 0.0 | 82.27 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 6.60 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 3.00 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.10 Other | | 0.04045 | | | 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 = 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 : 170899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170899 -515.53521 -515.53521 340.15797 48.646987 15.884717 955.94219 -515.53521 0 170900 -515.53535 -515.53535 -288.24454 -329.30156 -334.55156 -200.88051 -515.53535 0 171000 -515.53996 -515.53996 -63.083948 -75.444762 -43.145766 -70.661318 -515.53996 0 171100 -515.54001 -515.54001 -0.32428611 -0.39925967 -1.9005045 1.3269059 -515.54001 0 171200 -515.54001 -515.54001 0.031906314 0.033277608 -0.00048908411 0.062930418 -515.54001 0 171280 -515.54001 -515.54001 0.00011188522 0.00011140208 0.00011496787 0.00010928572 -515.54001 0 Loop time of 0.37049 on 1 procs for 381 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 = -515.535212372 -515.540012215 -515.540012215 Force two-norm initial, final = 0.82248 3.89642e-07 Force max component initial, final = 0.757235 1.0453e-07 Final line search alpha, max atom move = 1 1.0453e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 80.13 Neigh | 0.03288 | 0.03288 | 0.03288 | 0.0 | 8.87 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 3.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.02884 | | | 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: 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 = 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 : 171280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171280 -515.41947 -515.41947 339.30647 -53.194501 27.298024 1043.8159 -515.41947 0 171300 -515.42411 -515.42411 147.6904 263.72865 -24.66829 204.01083 -515.42411 0 171400 -515.42482 -515.42482 -14.487164 -7.4794244 -8.4891769 -27.492891 -515.42482 0 171500 -515.42483 -515.42483 -1.7025133 -2.7246585 -2.7251891 0.34230766 -515.42483 0 171600 -515.42483 -515.42483 -1.0256279 -1.2863193 -1.2311939 -0.55937034 -515.42483 0 171700 -515.42483 -515.42483 0.7880852 -0.085908927 0.60119131 1.8489732 -515.42483 0 171800 -515.42483 -515.42483 0.074588278 0.1058462 -0.026851339 0.14476997 -515.42483 0 171900 -515.42483 -515.42483 0.009516758 0.0087357735 0.0041937209 0.01562078 -515.42483 0 171906 -515.42483 -515.42483 0.01204813 0.034907671 -0.0032412747 0.0044779934 -515.42483 0 Loop time of 0.589478 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419466126 -515.424828224 -515.424828224 Force two-norm initial, final = 0.892445 2.93392e-05 Force max component initial, final = 0.827115 2.7673e-05 Final line search alpha, max atom move = 1 2.7673e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48544 | 0.48544 | 0.48544 | 0.0 | 82.35 Neigh | 0.037963 | 0.037963 | 0.037963 | 0.0 | 6.44 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.04739 | | | 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: 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 = 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 : 171906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171906 -515.30306 -515.30306 261.93093 -240.53445 -2.5227986 1028.8501 -515.30306 0 172000 -515.30808 -515.30808 -37.869008 -134.8516 14.594192 6.65038 -515.30808 0 172100 -515.30813 -515.30813 -1.0916707 -0.8270199 -0.98884839 -1.4591438 -515.30813 0 172200 -515.30813 -515.30813 -2.1573477 -1.0190559 -2.3041655 -3.1488218 -515.30813 0 172300 -515.30813 -515.30813 3.0860114 5.1025131 3.7534652 0.40205609 -515.30813 0 172400 -515.30813 -515.30813 0.32663969 0.28772261 0.24485649 0.44733998 -515.30813 0 172500 -515.30813 -515.30813 -0.023300124 -0.18658226 -0.20983902 0.32652091 -515.30813 0 172600 -515.30813 -515.30813 0.024175572 0.050420313 -0.1164768 0.1385832 -515.30813 0 172693 -515.30813 -515.30813 -0.053898122 -0.040599558 -0.064084569 -0.05701024 -515.30813 0 Loop time of 0.743438 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.303055904 -515.308131568 -515.308131568 Force two-norm initial, final = 0.895796 7.61116e-05 Force max component initial, final = 0.815537 5.08123e-05 Final line search alpha, max atom move = 1 5.08123e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62427 | 0.62427 | 0.62427 | 0.0 | 83.97 Neigh | 0.034263 | 0.034263 | 0.034263 | 0.0 | 4.61 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 2.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.11 Other | | 0.06202 | | | 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: 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 : 172693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172693 -515.18933 -515.18933 283.00724 -213.89326 28.204223 1034.7107 -515.18933 0 172700 -515.19258 -515.19258 -32.445763 -86.516975 -179.97395 169.15364 -515.19258 0 172800 -515.1943 -515.1943 8.0001114 1.7678326 14.22756 8.0049415 -515.1943 0 172900 -515.19433 -515.19433 0.050671055 -1.1066816 -1.3832133 2.641908 -515.19433 0 173000 -515.19433 -515.19433 0.0013108809 0.18516794 -0.44762919 0.26639389 -515.19433 0 173100 -515.19433 -515.19433 0.00012124056 0.0013314829 -0.0013771925 0.00040943126 -515.19433 0 173200 -515.19433 -515.19433 -3.5585561e-08 -8.9730838e-08 -4.2354391e-08 2.5328546e-08 -515.19433 0 173233 -515.19433 -515.19433 1.1798996e-08 6.0600279e-08 -1.194173e-07 9.4214007e-08 -515.19433 0 Loop time of 0.539822 on 1 procs for 540 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 = -515.189327989 -515.194327791 -515.194327791 Force two-norm initial, final = 0.892919 2.60994e-10 Force max component initial, final = 0.820437 9.47178e-11 Final line search alpha, max atom move = 1 9.47178e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4383 | 0.4383 | 0.4383 | 0.0 | 81.19 Neigh | 0.04012 | 0.04012 | 0.04012 | 0.0 | 7.43 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 3.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04418 | | | 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 = 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 : 173233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173233 -515.08494 -515.08494 325.48138 -104.46957 63.438621 1017.4751 -515.08494 0 173300 -515.08954 -515.08954 -171.83555 -222.3472 -273.03759 -20.121871 -515.08954 0 173400 -515.08969 -515.08969 -1.1052086 -7.2889473 0.70407848 3.2692432 -515.08969 0 173500 -515.0897 -515.0897 -2.7303115 -9.2014208 -5.3934016 6.4038881 -515.0897 0 173600 -515.0897 -515.0897 0.17342867 -0.6985496 0.83094618 0.38788942 -515.0897 0 173684 -515.0897 -515.0897 0.0069192424 0.0044322661 0.0037991976 0.012526263 -515.0897 0 Loop time of 0.447228 on 1 procs for 451 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 = -515.084940985 -515.089697893 -515.089697893 Force two-norm initial, final = 0.863262 1.14116e-05 Force max component initial, final = 0.80705 9.93512e-06 Final line search alpha, max atom move = 1 9.93512e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35405 | 0.35405 | 0.35405 | 0.0 | 79.17 Neigh | 0.044038 | 0.044038 | 0.044038 | 0.0 | 9.85 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 3.14 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.03455 | | | 7.73 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: 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 = 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 : 173684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173684 -514.99599 -514.99599 387.6455 77.177993 97.917358 987.84114 -514.99599 0 173700 -514.9994 -514.9994 -58.255429 -82.881511 -127.81637 35.931596 -514.9994 0 173800 -515.00044 -515.00044 -1.1154644 -0.20969187 -0.73971628 -2.396985 -515.00044 0 173900 -515.00045 -515.00045 -1.9258657 -1.4030587 -3.3524324 -1.0221062 -515.00045 0 174000 -515.00045 -515.00045 -0.21376606 0.083568499 -0.30873863 -0.41612806 -515.00045 0 174100 -515.00045 -515.00045 -0.0054670762 -0.0099666889 -0.0059172703 -0.00051726928 -515.00045 0 174194 -515.00045 -515.00045 -0.00016135313 -0.00020796665 -9.4326607e-05 -0.00018176613 -515.00045 0 Loop time of 0.491039 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 = -514.995987219 -515.000451097 -515.000451097 Force two-norm initial, final = 0.834253 2.62937e-07 Force max component initial, final = 0.783854 1.65098e-07 Final line search alpha, max atom move = 1 1.65098e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39476 | 0.39476 | 0.39476 | 0.0 | 80.39 Neigh | 0.041769 | 0.041769 | 0.041769 | 0.0 | 8.51 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 3.11 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.03867 | | | 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: 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 = 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 : 174194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174194 -514.92836 -514.92836 454.79337 286.32482 133.14491 944.91038 -514.92836 0 174200 -514.93057 -514.93057 -0.26378137 36.211762 -11.962568 -25.040538 -514.93057 0 174300 -514.93244 -514.93244 -2.4344573 -8.8643231 -0.73298335 2.2939345 -514.93244 0 174400 -514.93246 -514.93246 1.0778811 1.0512714 6.4661509 -4.283779 -514.93246 0 174500 -514.93246 -514.93246 -0.11823227 -0.18700331 -0.11410732 -0.05358619 -514.93246 0 174583 -514.93246 -514.93246 -3.4596799e-05 -0.0014989157 0.0011439683 0.00025115704 -514.93246 0 Loop time of 0.383906 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.92835816 -514.932464162 -514.932464162 Force two-norm initial, final = 0.826348 2.00895e-06 Force max component initial, final = 0.750135 1.19048e-06 Final line search alpha, max atom move = 1 1.19048e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30613 | 0.30613 | 0.30613 | 0.0 | 79.74 Neigh | 0.03522 | 0.03522 | 0.03522 | 0.0 | 9.17 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 3.14 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.03008 | | | 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 = 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 : 174583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174583 -514.88489 -514.88489 415.60535 268.20226 164.9633 813.65048 -514.88489 0 174600 -514.88717 -514.88717 -287.25196 -164.26944 -410.44688 -287.03957 -514.88717 0 174700 -514.88786 -514.88786 -0.10122621 4.8198198 -2.0642631 -3.0592354 -514.88786 0 174800 -514.88787 -514.88787 -0.15652877 1.0313275 -1.5857161 0.084802279 -514.88787 0 174900 -514.88787 -514.88787 -0.48799533 -0.098444693 0.097564781 -1.4631061 -514.88787 0 175000 -514.88787 -514.88787 0.0028271188 -0.035296294 0.05244707 -0.0086694189 -514.88787 0 175010 -514.88787 -514.88787 0.0021703031 -0.0031932228 -0.0082633801 0.017967512 -514.88787 0 Loop time of 0.41413 on 1 procs for 427 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 = -514.884888154 -514.887871228 -514.887871228 Force two-norm initial, final = 0.718184 2.39886e-05 Force max component initial, final = 0.646278 1.42723e-05 Final line search alpha, max atom move = 1 1.42723e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33529 | 0.33529 | 0.33529 | 0.0 | 80.96 Neigh | 0.033463 | 0.033463 | 0.033463 | 0.0 | 8.08 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 3.02 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.03237 | | | 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: 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 = 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 : 175010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175010 -514.8598 -514.8598 266.71874 31.086983 177.41499 591.65423 -514.8598 0 175100 -514.86123 -514.86123 -19.085603 -45.010312 2.2243084 -14.470805 -514.86123 0 175200 -514.86128 -514.86128 -2.9484604 -4.1531528 -4.4134466 -0.27878168 -514.86128 0 175300 -514.86128 -514.86128 -0.23440655 -0.33274327 0.53713693 -0.90761331 -514.86128 0 175400 -514.86128 -514.86128 -0.01100816 0.1166197 -0.10803773 -0.041606454 -514.86128 0 175469 -514.86128 -514.86128 0.0040266143 0.0047696727 -0.0030416542 0.010351824 -514.86128 0 Loop time of 0.442199 on 1 procs for 459 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 = -514.859801857 -514.861279799 -514.861279799 Force two-norm initial, final = 0.506173 1.07495e-05 Force max component initial, final = 0.470181 8.22654e-06 Final line search alpha, max atom move = 1 8.22654e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36582 | 0.36582 | 0.36582 | 0.0 | 82.73 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 6.01 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 2.97 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.10 Other | | 0.03615 | | | 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: 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 = 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 : 175469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175469 -514.84869 -514.84869 186.59165 41.950193 131.48144 386.34332 -514.84869 0 175500 -514.84914 -514.84914 79.551743 30.868287 130.4203 77.366639 -514.84914 0 175600 -514.84925 -514.84925 -0.13907687 5.5174038 3.6957325 -9.6303669 -514.84925 0 175700 -514.84925 -514.84925 7.5402392 9.4422618 1.6648581 11.513598 -514.84925 0 175800 -514.84925 -514.84925 -0.36603725 -2.232268 -0.19361055 1.3277668 -514.84925 0 175900 -514.84925 -514.84925 -0.010094953 -0.02538307 0.36047787 -0.36537966 -514.84925 0 175983 -514.84925 -514.84925 0.00042982889 -0.00047319145 0.00048004791 0.0012826302 -514.84925 0 Loop time of 0.478114 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 = -514.848693416 -514.849253866 -514.849253866 Force two-norm initial, final = 0.333461 1.23838e-06 Force max component initial, final = 0.30713 1.01966e-06 Final line search alpha, max atom move = 1 1.01966e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40345 | 0.40345 | 0.40345 | 0.0 | 84.38 Neigh | 0.021093 | 0.021093 | 0.021093 | 0.0 | 4.41 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 2.89 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.0392 | | | 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 = 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 : 175983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175983 -514.85056 -514.85056 35.120762 29.403423 0.23678688 75.722077 -514.85056 0 176000 -514.85057 -514.85057 -4.9953499 5.5031382 -10.841673 -9.647515 -514.85057 0 176100 -514.85058 -514.85058 -1.4632889 -1.4926368 3.2584216 -6.1556515 -514.85058 0 176200 -514.85058 -514.85058 0.68738598 -0.0087283965 0.99694532 1.073941 -514.85058 0 176300 -514.85058 -514.85058 -0.055738206 0.24239207 -0.65687615 0.24726947 -514.85058 0 176400 -514.85058 -514.85058 -0.0034164319 0.031923045 -0.12421393 0.082041588 -514.85058 0 176500 -514.85058 -514.85058 4.2016336e-05 -0.00051228776 -0.00048108709 0.0011194239 -514.85058 0 176600 -514.85058 -514.85058 -0.00057104636 -0.00097850578 -0.00068019834 -5.443496e-05 -514.85058 0 176700 -514.85058 -514.85058 -4.2847735e-09 2.97876e-08 -1.062846e-07 6.3642684e-08 -514.85058 0 176703 -514.85058 -514.85058 7.9328965e-07 -1.0304827e-06 -2.3222951e-06 5.7326467e-06 -514.85058 0 Loop time of 0.607911 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.850562701 -514.850575643 -514.850575643 Force two-norm initial, final = 0.0650851 6.79201e-09 Force max component initial, final = 0.0602102 4.5583e-09 Final line search alpha, max atom move = 1 4.5583e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 88.11 Neigh | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 0.51 Comm | 0.016841 | 0.016841 | 0.016841 | 0.0 | 2.77 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.05154 | | | 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: 19518 ave 19518 max 19518 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 : 176703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176703 -514.86417 -514.86417 -134.58238 2.470053 -139.22652 -266.99068 -514.86417 0 176800 -514.86446 -514.86446 1.4864257 2.7623927 -1.2946237 2.9915081 -514.86446 0 176900 -514.86446 -514.86446 -0.5351094 -1.1755446 -0.68603081 0.25624721 -514.86446 0 177000 -514.86446 -514.86446 -0.017878113 0.038938995 -0.036199099 -0.056374236 -514.86446 0 177100 -514.86446 -514.86446 -0.024620098 -0.039198306 -0.0065139248 -0.028148063 -514.86446 0 177112 -514.86446 -514.86446 -0.0081637097 0.0077030641 -0.017951508 -0.014242685 -514.86446 0 Loop time of 0.362737 on 1 procs for 409 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 = -514.864170144 -514.864456412 -514.864456412 Force two-norm initial, final = 0.246015 2.23028e-05 Force max component initial, final = 0.212304 1.42732e-05 Final line search alpha, max atom move = 1 1.42732e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 86.14 Neigh | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 2.50 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 2.84 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.11 Other | | 0.03045 | | | 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 = 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 : 177112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177112 -514.88977 -514.88977 -247.28905 0.97946088 -196.27356 -546.57305 -514.88977 0 177200 -514.89085 -514.89085 3.3762283 8.8035157 -4.0690293 5.3941987 -514.89085 0 177300 -514.89087 -514.89087 -0.51057655 -0.59187312 -0.63458249 -0.30527403 -514.89087 0 177400 -514.89087 -514.89087 1.3347187 1.0561888 1.242337 1.7056302 -514.89087 0 177500 -514.89087 -514.89087 -1.11185 -1.1246799 -1.4127423 -0.79812795 -514.89087 0 177574 -514.89087 -514.89087 0.049281799 0.062729474 0.049518539 0.035597384 -514.89087 0 Loop time of 0.430602 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 = -514.889774377 -514.890873292 -514.890873292 Force two-norm initial, final = 0.474508 6.99954e-05 Force max component initial, final = 0.434559 4.9858e-05 Final line search alpha, max atom move = 1 4.9858e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35451 | 0.35451 | 0.35451 | 0.0 | 82.33 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 6.46 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 3.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.03477 | | | 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: 19494 ave 19494 max 19494 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 : 177574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177574 -514.92961 -514.92961 -408.8257 -191.96523 -196.16683 -838.34505 -514.92961 0 177600 -514.93191 -514.93191 136.77089 187.63898 57.673458 165.00024 -514.93191 0 177700 -514.9323 -514.9323 -8.8387532 -24.536473 -35.588463 33.608676 -514.9323 0 177800 -514.93232 -514.93232 -2.4489568 0.21334653 -3.2393828 -4.3208341 -514.93232 0 177900 -514.93232 -514.93232 -0.96250398 0.25980077 -2.1717285 -0.97558417 -514.93232 0 178000 -514.93232 -514.93232 0.00013246698 -0.0051258358 -0.0016738548 0.0071970915 -514.93232 0 178006 -514.93232 -514.93232 -0.0043016299 0.028388172 -0.024433524 -0.016859537 -514.93232 0 Loop time of 0.401244 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 = -514.929614252 -514.932317568 -514.932317568 Force two-norm initial, final = 0.721904 3.291e-05 Force max component initial, final = 0.666355 2.25547e-05 Final line search alpha, max atom move = 1 2.25547e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32696 | 0.32696 | 0.32696 | 0.0 | 81.49 Neigh | 0.029083 | 0.029083 | 0.029083 | 0.0 | 7.25 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.03235 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 178006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178006 -514.99077 -514.99077 -535.04875 -344.21536 -173.6393 -1087.2916 -514.99077 0 178100 -514.9954 -514.9954 36.6371 39.269232 7.3877054 63.254363 -514.9954 0 178200 -514.99548 -514.99548 0.36241218 0.18285046 -0.46257946 1.3669655 -514.99548 0 178300 -514.99548 -514.99548 1.9234705 1.0810379 1.7452342 2.9441393 -514.99548 0 178400 -514.99548 -514.99548 0.034632069 0.0042136026 -0.1082695 0.2079521 -514.99548 0 178500 -514.99548 -514.99548 0.0030632566 0.0002520686 -0.0076483431 0.016586044 -514.99548 0 178553 -514.99548 -514.99548 -0.0040334227 -0.0043858823 -0.003021149 -0.0046932369 -514.99548 0 Loop time of 0.524164 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990771561 -514.995479749 -514.995479749 Force two-norm initial, final = 0.945271 6.10357e-06 Force max component initial, final = 0.863842 3.72846e-06 Final line search alpha, max atom move = 1 3.72846e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42538 | 0.42538 | 0.42538 | 0.0 | 81.15 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 7.46 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.04283 | | | 8.17 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 = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178553 -515.07498 -515.07498 -504.94244 -179.62142 -139.31882 -1195.8871 -515.07498 0 178600 -515.0802 -515.0802 83.751007 71.179975 69.765858 110.30719 -515.0802 0 178700 -515.08062 -515.08062 -3.0920351 -4.5267651 -6.2606449 1.5113047 -515.08062 0 178800 -515.08062 -515.08062 0.64762533 -0.36416047 0.74689098 1.5601455 -515.08062 0 178900 -515.08062 -515.08062 0.14066267 0.060393511 0.030797583 0.33079691 -515.08062 0 179000 -515.08062 -515.08062 0.02146036 0.094009282 0.091150365 -0.12077857 -515.08062 0 179100 -515.08062 -515.08062 0.00050610151 -0.012760683 0.0032338961 0.011045092 -515.08062 0 179137 -515.08062 -515.08062 3.2167729e-06 6.9448463e-05 -0.00014130609 8.1507946e-05 -515.08062 0 Loop time of 0.525565 on 1 procs for 584 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 = -515.074979887 -515.080622935 -515.080622935 Force two-norm initial, final = 1.00185 5.24195e-07 Force max component initial, final = 0.949565 1.12139e-07 Final line search alpha, max atom move = 1 1.12139e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44449 | 0.44449 | 0.44449 | 0.0 | 84.57 Neigh | 0.021515 | 0.021515 | 0.021515 | 0.0 | 4.09 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 2.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04355 | | | 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: 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 = 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 : 179137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179137 -515.17663 -515.17663 -449.2883 8.4399037 -102.08769 -1254.2171 -515.17663 0 179200 -515.18245 -515.18245 -191.32572 -86.985733 -136.02342 -350.96802 -515.18245 0 179300 -515.18273 -515.18273 -10.105921 -6.1601863 3.6651817 -27.822759 -515.18273 0 179400 -515.18273 -515.18273 -0.68451234 -0.92699273 -0.79655293 -0.32999135 -515.18273 0 179500 -515.18273 -515.18273 -0.034419647 0.079930578 -0.010381456 -0.17280806 -515.18273 0 179600 -515.18273 -515.18273 0.036394816 -0.11121485 -0.20016554 0.42056484 -515.18273 0 179674 -515.18273 -515.18273 0.046870999 0.027634069 0.067103575 0.045875351 -515.18273 0 Loop time of 0.515747 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 = -515.176627686 -515.18273274 -515.18273274 Force two-norm initial, final = 1.03913 6.95862e-05 Force max component initial, final = 0.995321 5.32271e-05 Final line search alpha, max atom move = 1 5.32271e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41592 | 0.41592 | 0.41592 | 0.0 | 80.64 Neigh | 0.041632 | 0.041632 | 0.041632 | 0.0 | 8.07 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.11 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04156 | | | 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 = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179674 -515.28929 -515.28929 -409.16862 127.17969 -63.870928 -1290.8146 -515.28929 0 179700 -515.29483 -515.29483 -134.02308 -57.156075 -216.94055 -127.97262 -515.29483 0 179800 -515.29566 -515.29566 -2.3805165 -2.3906286 5.7098378 -10.460759 -515.29566 0 179900 -515.29567 -515.29567 1.807825 3.4730147 -1.9229596 3.8734198 -515.29567 0 180000 -515.29568 -515.29568 0.35646078 0.17270866 0.13949902 0.75717467 -515.29568 0 180072 -515.29568 -515.29568 0.094076271 0.13942437 0.10249581 0.04030863 -515.29568 0 Loop time of 0.373172 on 1 procs for 398 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 = -515.289289406 -515.295675655 -515.295675655 Force two-norm initial, final = 1.07474 0.000168898 Force max component initial, final = 1.02385 0.000110522 Final line search alpha, max atom move = 1 0.000110522 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30054 | 0.30054 | 0.30054 | 0.0 | 80.54 Neigh | 0.031344 | 0.031344 | 0.031344 | 0.0 | 8.40 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 3.08 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.10 Other | | 0.02933 | | | 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: 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 : 180072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180072 -515.40646 -515.40646 -383.76082 173.95336 -25.537499 -1299.6983 -515.40646 0 180100 -515.41216 -515.41216 -38.041564 -32.948015 -41.176786 -39.999892 -515.41216 0 180200 -515.41289 -515.41289 -25.030327 -14.520137 -13.929475 -46.641369 -515.41289 0 180300 -515.41291 -515.41291 -0.82146827 1.6851381 -3.6763829 -0.47315995 -515.41291 0 180400 -515.41291 -515.41291 -0.46737999 1.0583478 0.8677306 -3.3282184 -515.41291 0 180500 -515.41291 -515.41291 0.44071967 0.3442798 0.53057841 0.44730079 -515.41291 0 180600 -515.41291 -515.41291 -0.0015371014 -0.003831248 0.030269022 -0.031049078 -515.41291 0 180642 -515.41291 -515.41291 -0.000293278 -0.001536081 -3.4461037e-05 0.00069070803 -515.41291 0 Loop time of 0.538742 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406464968 -515.412907517 -515.412907517 Force two-norm initial, final = 1.08761 3.48519e-06 Force max component initial, final = 1.03044 1.21714e-06 Final line search alpha, max atom move = 1 1.21714e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44104 | 0.44104 | 0.44104 | 0.0 | 81.86 Neigh | 0.036073 | 0.036073 | 0.036073 | 0.0 | 6.70 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 3.06 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.11 Other | | 0.04443 | | | 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 = 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 : 180642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180642 -515.52275 -515.52275 -466.46445 6.6274768 -43.020988 -1362.9998 -515.52275 0 180700 -515.52957 -515.52957 56.192747 60.341254 142.00207 -33.765082 -515.52957 0 180800 -515.52995 -515.52995 8.9120737 5.4586065 3.499053 17.778562 -515.52995 0 180900 -515.52997 -515.52997 -3.2882107 -3.3163515 -8.1243295 1.5760489 -515.52997 0 181000 -515.52997 -515.52997 1.1373109 2.4196805 -0.47946016 1.4717125 -515.52997 0 181100 -515.52997 -515.52997 -0.0025739088 -0.017435809 0.0032729253 0.0064411574 -515.52997 0 181101 -515.52997 -515.52997 0.00045397596 0.0037547584 0.00053048549 -0.002923316 -515.52997 0 Loop time of 0.479252 on 1 procs for 459 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522754702 -515.529971871 -515.529971871 Force two-norm initial, final = 1.13206 8.21125e-06 Force max component initial, final = 1.0802 2.97393e-06 Final line search alpha, max atom move = 1 2.97393e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 76.61 Neigh | 0.05767 | 0.05767 | 0.05767 | 0.0 | 12.03 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 3.35 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.03775 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 181101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181101 -515.63918 -515.63918 -623.36576 -198.79415 -44.446237 -1626.8569 -515.63918 0 181200 -515.64849 -515.64849 16.852306 -22.062596 59.164565 13.454949 -515.64849 0 181300 -515.64852 -515.64852 0.20757943 -1.7934425 2.0551048 0.361076 -515.64852 0 181400 -515.64852 -515.64852 2.23564 4.1547081 1.4064906 1.1457214 -515.64852 0 181500 -515.64852 -515.64852 0.00726162 0.84277828 -1.0398107 0.21881731 -515.64852 0 181581 -515.64852 -515.64852 0.0039796305 -0.030529455 -0.0026454323 0.045113778 -515.64852 0 Loop time of 0.64952 on 1 procs for 480 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 = -515.639184042 -515.648521216 -515.648521216 Force two-norm initial, final = 1.34691 6.09048e-05 Force max component initial, final = 1.28871 3.57411e-05 Final line search alpha, max atom move = 1 3.57411e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55471 | 0.55471 | 0.55471 | 0.0 | 85.40 Neigh | 0.039462 | 0.039462 | 0.039462 | 0.0 | 6.08 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.36 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.0394 | | | 6.07 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: 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 = 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 : 181581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181581 -515.75585 -515.75585 -598.57685 -198.49119 20.055308 -1617.2947 -515.75585 0 181600 -515.76239 -515.76239 12.62282 67.528855 245.34164 -275.00203 -515.76239 0 181700 -515.7641 -515.7641 28.317639 26.231015 34.341477 24.380424 -515.7641 0 181800 -515.76418 -515.76418 -0.1532218 -0.51510105 -0.16789996 0.2233356 -515.76418 0 181900 -515.76418 -515.76418 -0.59516686 -0.99084654 -0.095179787 -0.69947425 -515.76418 0 182000 -515.76418 -515.76418 0.00074394767 0.0016877088 -0.00088238662 0.0014265209 -515.76418 0 182065 -515.76418 -515.76418 -0.0029982068 -0.0033441718 -0.0032929969 -0.0023574517 -515.76418 0 Loop time of 0.518134 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75584764 -515.764180339 -515.764180339 Force two-norm initial, final = 1.33338 4.17448e-06 Force max component initial, final = 1.28035 2.64579e-06 Final line search alpha, max atom move = 1 2.64579e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.407 | 0.407 | 0.407 | 0.0 | 78.55 Neigh | 0.050211 | 0.050211 | 0.050211 | 0.0 | 9.69 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.27 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04336 | | | 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: 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 = 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 : 182065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182065 -515.85797 -515.85797 -481.62426 -194.18958 70.468318 -1321.1515 -515.85797 0 182100 -515.86258 -515.86258 190.62369 356.06995 159.69602 56.10511 -515.86258 0 182200 -515.86307 -515.86307 -5.2596395 5.010975 -9.368814 -11.421079 -515.86307 0 182300 -515.86308 -515.86308 0.69700749 -4.1771857 6.5932337 -0.32502543 -515.86308 0 182400 -515.86308 -515.86308 0.15970745 0.60080479 -3.6049945 3.483312 -515.86308 0 182500 -515.86308 -515.86308 0.0133929 0.099238708 -0.045474919 -0.013585087 -515.86308 0 182568 -515.86308 -515.86308 0.010109985 0.012066779 0.12365622 -0.10539304 -515.86308 0 Loop time of 0.502844 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857973006 -515.863079987 -515.863079987 Force two-norm initial, final = 1.09429 0.000133043 Force max component initial, final = 1.04535 9.77981e-05 Final line search alpha, max atom move = 1 9.77981e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 79.82 Neigh | 0.042827 | 0.042827 | 0.042827 | 0.0 | 8.52 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.20 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04192 | | | 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: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 99 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 : 182568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182568 -515.93079 -515.93079 -389.20042 -306.23804 89.91872 -951.28195 -515.93079 0 182600 -515.93314 -515.93314 3.9210891 9.7819882 21.49553 -19.514251 -515.93314 0 182700 -515.93338 -515.93338 -8.9035744 -6.4354543 -5.978633 -14.296636 -515.93338 0 182800 -515.93338 -515.93338 0.23269035 0.26999896 0.32347101 0.10460109 -515.93338 0 182900 -515.93338 -515.93338 -3.2080644e-05 -6.6857685e-06 0.00020074706 -0.00029030322 -515.93338 0 183000 -515.93338 -515.93338 2.5409461e-08 -1.9155502e-08 -9.2411357e-08 1.8779524e-07 -515.93338 0 183004 -515.93338 -515.93338 -1.6601089e-07 6.991668e-07 2.1386537e-06 -3.3358532e-06 -515.93338 0 Loop time of 0.555249 on 1 procs for 436 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 = -515.930785163 -515.933379575 -515.933379575 Force two-norm initial, final = 0.820408 3.21402e-09 Force max component initial, final = 0.752408 2.63863e-09 Final line search alpha, max atom move = 1 2.63863e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45292 | 0.45292 | 0.45292 | 0.0 | 81.57 Neigh | 0.024016 | 0.024016 | 0.024016 | 0.0 | 4.33 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 2.22 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.0654 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 183004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183004 -515.96934 -515.96934 -331.31953 -483.29934 78.941215 -589.60046 -515.96934 0 183100 -515.97033 -515.97033 14.210353 -0.54116595 21.290756 21.881467 -515.97033 0 183200 -515.97034 -515.97034 -3.372947 -7.4991607 -7.4884723 4.868792 -515.97034 0 183300 -515.97034 -515.97034 -0.89108857 3.3700375 -2.3025537 -3.7407496 -515.97034 0 183400 -515.97035 -515.97035 1.0798324 0.75506717 1.4677771 1.0166529 -515.97035 0 183489 -515.97035 -515.97035 -0.0039755613 0.0010400132 -0.0022855509 -0.010681146 -515.97035 0 Loop time of 0.431999 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.969342433 -515.970345391 -515.970345391 Force two-norm initial, final = 0.62016 1.26482e-05 Force max component initial, final = 0.466209 8.44552e-06 Final line search alpha, max atom move = 1 8.44552e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 82.24 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 6.50 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.03478 | | | 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 Neighbor list builds = 72 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 : 183489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183489 -515.97308 -515.97308 -201.71755 -545.8286 142.73478 -202.05882 -515.97308 0 183500 -515.9732 -515.9732 -80.776668 -35.078018 -122.63925 -84.612737 -515.9732 0 183600 -515.97324 -515.97324 -2.5996172 0.011743558 -0.22204494 -7.5885501 -515.97324 0 183700 -515.97324 -515.97324 1.6021321 1.4463444 0.73269802 2.6273539 -515.97324 0 183800 -515.97324 -515.97324 -0.3994109 0.0028299106 0.030012895 -1.2310755 -515.97324 0 183872 -515.97324 -515.97324 -0.007393705 0.011644548 0.010118751 -0.043944414 -515.97324 0 Loop time of 0.328711 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 = -515.973083707 -515.973236062 -515.973236062 Force two-norm initial, final = 0.47562 7.0888e-05 Force max component initial, final = 0.431505 3.47375e-05 Final line search alpha, max atom move = 1 3.47375e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28286 | 0.28286 | 0.28286 | 0.0 | 86.05 Neigh | 0.0085275 | 0.0085275 | 0.0085275 | 0.0 | 2.59 Comm | 0.0094194 | 0.0094194 | 0.0094194 | 0.0 | 2.87 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.11 Other | | 0.02748 | | | 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183872 -515.94481 -515.94481 -40.08341 -518.5762 229.84328 168.48269 -515.94481 0 183900 -515.94497 -515.94497 15.968865 -2.1013874 31.31541 18.692571 -515.94497 0 184000 -515.94498 -515.94498 0.13173706 0.09493478 0.1863441 0.11393231 -515.94498 0 184100 -515.94498 -515.94498 0.0038412337 -0.0011724165 -0.014242142 0.02693826 -515.94498 0 184200 -515.94498 -515.94498 0.00020113139 0.00061136203 0.00029807454 -0.0003060424 -515.94498 0 184222 -515.94498 -515.94498 0.0093569679 0.011395182 0.0090258898 0.0076498315 -515.94498 0 Loop time of 0.322669 on 1 procs for 350 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 = -515.94481494 -515.94497744 -515.94497744 Force two-norm initial, final = 0.470023 1.30651e-05 Force max component initial, final = 0.409911 9.0094e-06 Final line search alpha, max atom move = 1 9.0094e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27317 | 0.27317 | 0.27317 | 0.0 | 84.66 Neigh | 0.012304 | 0.012304 | 0.012304 | 0.0 | 3.81 Comm | 0.0093696 | 0.0093696 | 0.0093696 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.10 Other | | 0.02741 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 184222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184222 -515.88917 -515.88917 353.49752 125.32677 220.36054 714.80526 -515.88917 0 184300 -515.89063 -515.89063 -3.6794897 6.1830976 -1.9141021 -15.307465 -515.89063 0 184400 -515.89065 -515.89065 0.21620734 0.72220672 2.2435821 -2.3171668 -515.89065 0 184500 -515.89066 -515.89066 -0.079505565 -0.059973692 -0.35319893 0.17465593 -515.89066 0 184600 -515.89066 -515.89066 0.088042171 0.21806142 -0.048028617 0.094093707 -515.89066 0 184607 -515.89066 -515.89066 -0.014514224 -0.0099938763 -0.017749497 -0.015799297 -515.89066 0 Loop time of 0.371935 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88917201 -515.890655149 -515.890655149 Force two-norm initial, final = 0.622765 2.25259e-05 Force max component initial, final = 0.565014 1.40328e-05 Final line search alpha, max atom move = 1 1.40328e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29888 | 0.29888 | 0.29888 | 0.0 | 80.36 Neigh | 0.031159 | 0.031159 | 0.031159 | 0.0 | 8.38 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 3.12 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.02985 | | | 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 = 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 : 184607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184607 -515.82821 -515.82821 145.53314 -381.50003 236.85633 581.24312 -515.82821 0 184700 -515.82932 -515.82932 -16.465585 -11.527806 -31.759261 -6.1096871 -515.82932 0 184800 -515.82932 -515.82932 0.35180656 -0.13011458 0.3669145 0.81861976 -515.82932 0 184900 -515.82932 -515.82932 0.016495583 0.069960838 0.0096614596 -0.03013555 -515.82932 0 184966 -515.82932 -515.82932 0.0001611104 0.00070988831 -0.00021891413 -7.642983e-06 -515.82932 0 Loop time of 0.34925 on 1 procs for 359 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.828214057 -515.829321359 -515.829321359 Force two-norm initial, final = 0.598315 2.05865e-06 Force max component initial, final = 0.459549 5.61443e-07 Final line search alpha, max atom move = 1 5.61443e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2883 | 0.2883 | 0.2883 | 0.0 | 82.55 Neigh | 0.020874 | 0.020874 | 0.020874 | 0.0 | 5.98 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 3.02 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.10 Other | | 0.02912 | | | 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 = 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 : 184966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184966 -515.75667 -515.75667 315.88623 -169.18518 286.84383 830.00006 -515.75667 0 185000 -515.75858 -515.75858 -93.283774 -172.40309 -51.916751 -55.531479 -515.75858 0 185100 -515.75878 -515.75878 -5.8930494 -3.3027668 -12.111605 -2.2647766 -515.75878 0 185200 -515.75878 -515.75878 -3.0799163 -6.0849572 -1.9636252 -1.1911663 -515.75878 0 185300 -515.75878 -515.75878 -0.72472377 -0.17807045 -1.6011973 -0.39490351 -515.75878 0 185400 -515.75878 -515.75878 0.048114569 0.046117385 0.060499954 0.037726368 -515.75878 0 185500 -515.75878 -515.75878 0.00035997589 -0.00090305787 -0.00022694697 0.0022099325 -515.75878 0 185600 -515.75878 -515.75878 8.8908881e-07 1.9323205e-06 6.1934121e-06 -5.4584661e-06 -515.75878 0 185700 -515.75878 -515.75878 -1.0210898e-07 -8.8086897e-07 8.2589317e-07 -2.5135115e-07 -515.75878 0 185768 -515.75878 -515.75878 -2.8790053e-09 -1.0636208e-08 8.0253337e-10 1.1966587e-09 -515.75878 0 Loop time of 0.740315 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756670304 -515.758784484 -515.758784484 Force two-norm initial, final = 0.734106 1.08854e-11 Force max component initial, final = 0.656305 8.41346e-12 Final line search alpha, max atom move = 1 8.41346e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62154 | 0.62154 | 0.62154 | 0.0 | 83.96 Neigh | 0.034019 | 0.034019 | 0.034019 | 0.0 | 4.60 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 2.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.11 Other | | 0.06186 | | | 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 = 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 : 185768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185768 -515.68786 -515.68786 437.45472 28.159098 297.91718 986.28789 -515.68786 0 185800 -515.69049 -515.69049 15.402334 -0.8839989 61.857223 -14.766222 -515.69049 0 185900 -515.69076 -515.69076 1.4806766 22.609627 4.7016058 -22.869203 -515.69076 0 186000 -515.69076 -515.69076 -0.24102151 -0.2949075 -0.43991294 0.011755895 -515.69076 0 186100 -515.69076 -515.69076 -0.028235318 -0.063387301 0.0049923611 -0.026311015 -515.69076 0 186200 -515.69076 -515.69076 0.00020979991 0.00016193213 9.9633397e-05 0.00036783422 -515.69076 0 186296 -515.69076 -515.69076 1.1185167e-06 1.4221852e-06 1.1335059e-06 7.9985922e-07 -515.69076 0 Loop time of 0.509654 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687861888 -515.690762647 -515.690762647 Force two-norm initial, final = 0.845053 1.5854e-09 Force max component initial, final = 0.780078 1.12527e-09 Final line search alpha, max atom move = 1 1.12527e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42122 | 0.42122 | 0.42122 | 0.0 | 82.65 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 5.80 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 3.04 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.04277 | | | 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: 19510 ave 19510 max 19510 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 : 186296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186296 -515.62968 -515.62968 429.75863 29.156658 249.29024 1010.829 -515.62968 0 186300 -515.63031 -515.63031 -424.46839 -883.4224 -989.11675 599.13399 -515.63031 0 186400 -515.6325 -515.6325 20.447543 34.497761 24.566968 2.2779007 -515.6325 0 186500 -515.63251 -515.63251 -2.8629295 -5.4980846 -1.9982491 -1.0924549 -515.63251 0 186600 -515.63251 -515.63251 0.013706459 -0.0019545882 -0.096163345 0.13923731 -515.63251 0 186700 -515.63251 -515.63251 -0.0068132441 -0.019508717 -0.020535795 0.019604779 -515.63251 0 186719 -515.63251 -515.63251 0.0081693281 0.026222799 0.045472294 -0.047187109 -515.63251 0 Loop time of 0.407549 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629677796 -515.63250953 -515.63250953 Force two-norm initial, final = 0.850648 5.65559e-05 Force max component initial, final = 0.799765 3.73326e-05 Final line search alpha, max atom move = 1 3.73326e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33142 | 0.33142 | 0.33142 | 0.0 | 81.32 Neigh | 0.028983 | 0.028983 | 0.028983 | 0.0 | 7.11 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 3.13 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.03387 | | | 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: 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 = 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 : 186719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186719 -515.58531 -515.58531 443.67172 126.58757 207.45375 996.97385 -515.58531 0 186800 -515.58802 -515.58802 -101.28706 -129.75544 -142.6283 -31.477444 -515.58802 0 186900 -515.58809 -515.58809 -0.48471889 1.7835436 -0.99698138 -2.2407189 -515.58809 0 187000 -515.58809 -515.58809 0.061439207 1.5561988 -0.54900213 -0.82287902 -515.58809 0 187100 -515.58809 -515.58809 0.010642588 -0.15829867 -0.41950366 0.6097301 -515.58809 0 187200 -515.58809 -515.58809 -0.065716768 -0.12731372 -0.082646762 0.012810172 -515.58809 0 187300 -515.58809 -515.58809 -0.019161809 0.051135463 -0.064584994 -0.044035897 -515.58809 0 187400 -515.58809 -515.58809 0.035101524 -0.014163089 0.056571658 0.062896004 -515.58809 0 187471 -515.58809 -515.58809 0.00087512219 -0.0045572223 0.0043631237 0.0028194652 -515.58809 0 Loop time of 0.722737 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.585308426 -515.588094684 -515.588094684 Force two-norm initial, final = 0.834459 6.23619e-06 Force max component initial, final = 0.789063 3.60821e-06 Final line search alpha, max atom move = 1 3.60821e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60421 | 0.60421 | 0.60421 | 0.0 | 83.60 Neigh | 0.034466 | 0.034466 | 0.034466 | 0.0 | 4.77 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 3.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.11 Other | | 0.06149 | | | 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: 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 = 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 : 187471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187471 -515.55769 -515.55769 347.23774 30.414614 157.44991 853.84871 -515.55769 0 187500 -515.55917 -515.55917 31.988104 141.15312 -10.790839 -34.397973 -515.55917 0 187600 -515.55947 -515.55947 0.093713051 1.2268647 0.61193074 -1.5576563 -515.55947 0 187700 -515.55947 -515.55947 -0.60012491 -0.51484169 0.31403876 -1.5995718 -515.55947 0 187800 -515.55947 -515.55947 -0.30623736 -0.32200474 -0.33473033 -0.261977 -515.55947 0 187900 -515.55947 -515.55947 0.0023756085 0.0038295683 0.0041391974 -0.00084194024 -515.55947 0 187938 -515.55947 -515.55947 4.4535491e-07 7.7438739e-07 -2.2698e-07 7.8865733e-07 -515.55947 0 Loop time of 0.443725 on 1 procs for 467 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 = -515.557688147 -515.559472515 -515.559472515 Force two-norm initial, final = 0.703119 7.03308e-09 Force max component initial, final = 0.67606 1.44079e-09 Final line search alpha, max atom move = 1 1.44079e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36829 | 0.36829 | 0.36829 | 0.0 | 83.00 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 5.54 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 3.02 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.03691 | | | 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: 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 = 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 : 187938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187938 -515.54185 -515.54185 211.74076 -91.311679 98.476399 628.05756 -515.54185 0 188000 -515.54265 -515.54265 -13.930702 -73.709751 -8.7274572 40.645102 -515.54265 0 188100 -515.54269 -515.54269 -1.3906477 -2.6750914 2.9596925 -4.4565442 -515.54269 0 188200 -515.54269 -515.54269 0.92093438 1.0877327 0.228783 1.4462874 -515.54269 0 188300 -515.54269 -515.54269 0.020280094 -0.089408587 0.068375566 0.081873303 -515.54269 0 188400 -515.54269 -515.54269 -6.0560255e-05 0.00016664011 -0.00051347389 0.00016515301 -515.54269 0 188500 -515.54269 -515.54269 -9.7270548e-08 -1.4328616e-06 2.4043285e-06 -1.2632785e-06 -515.54269 0 188561 -515.54269 -515.54269 6.6527884e-09 1.9229869e-07 -7.2110913e-08 -1.0022941e-07 -515.54269 0 Loop time of 0.563236 on 1 procs for 623 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 = -515.541852244 -515.542686163 -515.542686163 Force two-norm initial, final = 0.516793 2.67647e-10 Force max component initial, final = 0.49743 1.52339e-10 Final line search alpha, max atom move = 1 1.52339e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47602 | 0.47602 | 0.47602 | 0.0 | 84.51 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 4.13 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 2.93 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.0467 | | | 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 = 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 : 188561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188561 -515.53625 -515.53625 153.88889 -6.7658932 45.625913 422.80664 -515.53625 0 188600 -515.53651 -515.53651 -22.954848 -35.211484 -16.326312 -17.326748 -515.53651 0 188700 -515.53656 -515.53656 -0.064915904 -0.23186215 -0.16184075 0.19895518 -515.53656 0 188800 -515.53656 -515.53656 -0.027082963 -0.04328234 0.039737714 -0.077704264 -515.53656 0 188900 -515.53656 -515.53656 0.0080725666 0.010757314 0.0090128805 0.0044475051 -515.53656 0 189000 -515.53656 -515.53656 1.5638405e-07 -2.2527137e-06 -4.9760911e-06 7.697957e-06 -515.53656 0 189100 -515.53656 -515.53656 -9.6966513e-08 -1.295063e-07 -5.2572867e-08 -1.0882038e-07 -515.53656 0 189176 -515.53656 -515.53656 -1.8873678e-08 -7.3030276e-09 1.1225569e-08 -6.0543575e-08 -515.53656 0 Loop time of 0.567755 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 = -515.536248207 -515.536560951 -515.536560951 Force two-norm initial, final = 0.34052 5.02444e-11 Force max component initial, final = 0.33493 4.79584e-11 Final line search alpha, max atom move = 1 4.79584e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 85.36 Neigh | 0.01866 | 0.01866 | 0.01866 | 0.0 | 3.29 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 2.86 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04752 | | | 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 = 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 : 189176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189176 -515.54076 -515.54076 115.74236 82.016498 1.8101041 263.40049 -515.54076 0 189200 -515.54083 -515.54083 -14.167766 -52.454979 -6.0107315 15.962412 -515.54083 0 189300 -515.54085 -515.54085 -1.3584381 -0.63457684 -4.2793269 0.83858944 -515.54085 0 189400 -515.54085 -515.54085 -0.031014372 0.42062698 -0.02422423 -0.48944587 -515.54085 0 189500 -515.54085 -515.54085 -0.00285331 0.015633152 -0.045326497 0.021133415 -515.54085 0 189600 -515.54085 -515.54085 0.0085374047 0.0069189208 0.010620478 0.0080728153 -515.54085 0 189612 -515.54085 -515.54085 0.0065242057 0.010010881 0.014399082 -0.0048373451 -515.54085 0 Loop time of 0.400615 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540757988 -515.540850033 -515.540850033 Force two-norm initial, final = 0.219712 1.50717e-05 Force max component initial, final = 0.208681 1.14091e-05 Final line search alpha, max atom move = 1 1.14091e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33752 | 0.33752 | 0.33752 | 0.0 | 84.25 Neigh | 0.01786 | 0.01786 | 0.01786 | 0.0 | 4.46 Comm | 0.011747 | 0.011747 | 0.011747 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.03299 | | | 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 = 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 : 189612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189612 -515.5549 -515.5549 97.658233 171.28667 -31.515829 153.20386 -515.5549 0 189700 -515.55497 -515.55497 -0.73169782 -1.8138759 0.62474982 -1.0059674 -515.55497 0 189800 -515.55497 -515.55497 -0.37499244 -0.66215894 0.038185695 -0.50100407 -515.55497 0 189900 -515.55497 -515.55497 -0.25263245 -0.43237338 -0.096667536 -0.22885643 -515.55497 0 190000 -515.55497 -515.55497 -0.0044174564 -0.013386468 -0.0041040473 0.0042381461 -515.55497 0 190100 -515.55497 -515.55497 7.6447613e-07 1.4498619e-06 -7.1724972e-07 1.5608162e-06 -515.55497 0 190177 -515.55497 -515.55497 4.7186614e-07 -3.6660473e-07 -8.6116633e-07 2.6433695e-06 -515.55497 0 Loop time of 0.487798 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55490463 -515.554965962 -515.554965962 Force two-norm initial, final = 0.187907 2.23235e-09 Force max component initial, final = 0.135714 2.09442e-09 Final line search alpha, max atom move = 1 2.09442e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42481 | 0.42481 | 0.42481 | 0.0 | 87.09 Neigh | 0.0080762 | 0.0080762 | 0.0080762 | 0.0 | 1.66 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 2.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.04085 | | | 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 = 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 : 190177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190177 -515.57818 -515.57818 16.242094 118.28776 -66.59972 -2.9617566 -515.57818 0 190200 -515.57836 -515.57836 -1.9181137 -5.8992759 0.94447307 -0.79953843 -515.57836 0 190300 -515.57836 -515.57836 0.010563639 0.43539686 -0.22255393 -0.18115201 -515.57836 0 190400 -515.57836 -515.57836 -0.0033232878 -0.0029560327 -0.0036834737 -0.0033303571 -515.57836 0 190500 -515.57836 -515.57836 -6.4840491e-05 -0.00011955728 2.403843e-05 -9.9002618e-05 -515.57836 0 190600 -515.57836 -515.57836 4.6592943e-07 6.9298815e-07 2.3586288e-07 4.6893726e-07 -515.57836 0 190695 -515.57836 -515.57836 -8.6228256e-09 -1.0907348e-08 -2.5253163e-09 -1.2435813e-08 -515.57836 0 Loop time of 0.44803 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578176285 -515.57836286 -515.57836286 Force two-norm initial, final = 0.131952 1.36055e-11 Force max component initial, final = 0.0937275 9.85374e-12 Final line search alpha, max atom move = 1 9.85374e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39007 | 0.39007 | 0.39007 | 0.0 | 87.06 Neigh | 0.0068777 | 0.0068777 | 0.0068777 | 0.0 | 1.54 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 2.82 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.11 Other | | 0.03785 | | | 8.45 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 = 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 : 190695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190695 -515.6128 -515.6128 -137.07153 -78.253166 -104.48918 -228.47223 -515.6128 0 190700 -515.61328 -515.61328 -62.947251 -9.7632619 -7.5699749 -171.50852 -515.61328 0 190800 -515.61343 -515.61343 -1.303191 -1.6182871 -0.64501653 -1.6462692 -515.61343 0 190900 -515.61343 -515.61343 -0.51791038 -1.101273 -1.2041625 0.75170436 -515.61343 0 191000 -515.61343 -515.61343 -0.1407222 -0.18007374 -0.19037931 -0.051713559 -515.61343 0 191100 -515.61343 -515.61343 -0.0010584812 -0.0064856033 -0.00068103088 0.0039911906 -515.61343 0 191174 -515.61343 -515.61343 -0.00011697619 -7.3467441e-05 -0.00016615528 -0.00011130584 -515.61343 0 Loop time of 0.423778 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 = -515.612797328 -515.613426569 -515.613426569 Force two-norm initial, final = 0.242387 1.69857e-07 Force max component initial, final = 0.181032 1.31639e-07 Final line search alpha, max atom move = 1 1.31639e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35923 | 0.35923 | 0.35923 | 0.0 | 84.77 Neigh | 0.016739 | 0.016739 | 0.016739 | 0.0 | 3.95 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 2.92 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03492 | | | 8.24 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 = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191174 -515.65865 -515.65865 -181.31078 -21.94634 -128.93439 -393.05162 -515.65865 0 191200 -515.65958 -515.65958 25.577814 67.411531 -17.266422 26.588332 -515.65958 0 191300 -515.65966 -515.65966 -0.45057818 -0.64113999 -1.4731203 0.76252581 -515.65966 0 191400 -515.65966 -515.65966 -0.29460385 -0.65583899 -0.05413185 -0.17384072 -515.65966 0 191500 -515.65966 -515.65966 -0.16219558 -0.40815591 -0.04883378 -0.029597046 -515.65966 0 191600 -515.65966 -515.65966 0.33339423 0.452788 0.62946288 -0.082068198 -515.65966 0 191700 -515.65966 -515.65966 0.016188905 0.016869756 0.019588474 0.012108485 -515.65966 0 191727 -515.65966 -515.65966 -0.010230383 0.016313037 -0.042482807 -0.0045213779 -515.65966 0 Loop time of 0.517532 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 = -515.658651144 -515.65966313 -515.65966313 Force two-norm initial, final = 0.359716 3.90864e-05 Force max component initial, final = 0.311398 3.36524e-05 Final line search alpha, max atom move = 1 3.36524e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43868 | 0.43868 | 0.43868 | 0.0 | 84.76 Neigh | 0.019114 | 0.019114 | 0.019114 | 0.0 | 3.69 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04398 | | | 8.50 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 = 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 : 191727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191727 -515.71237 -515.71237 -272.25433 -74.004645 -176.07488 -566.68346 -515.71237 0 191800 -515.71383 -515.71383 6.3544949 27.261837 14.703841 -22.902193 -515.71383 0 191900 -515.71386 -515.71386 -0.37438919 0.24556973 -0.78630609 -0.5824312 -515.71386 0 192000 -515.71386 -515.71386 -0.30572997 -0.75988476 -0.37903518 0.22173004 -515.71386 0 192100 -515.71386 -515.71386 0.08516693 -0.10398748 -0.45308508 0.81257335 -515.71386 0 192200 -515.71386 -515.71386 -0.0027192642 -0.007490382 -0.0019282439 0.0012608333 -515.71386 0 192296 -515.71386 -515.71386 -8.5126728e-06 -0.00010772176 -5.4358813e-06 8.7619625e-05 -515.71386 0 Loop time of 0.526934 on 1 procs for 569 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 = -515.712371309 -515.713857655 -515.713857655 Force two-norm initial, final = 0.502973 1.10411e-07 Force max component initial, final = 0.448887 8.5311e-08 Final line search alpha, max atom move = 1 8.5311e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43749 | 0.43749 | 0.43749 | 0.0 | 83.02 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 5.70 Comm | 0.015843 | 0.015843 | 0.015843 | 0.0 | 3.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04295 | | | 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: 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 : 192296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192296 -515.77059 -515.77059 -265.80604 2.6704856 -185.69763 -614.39098 -515.77059 0 192300 -515.77135 -515.77135 -680.12273 -1081.0634 -295.13403 -664.17078 -515.77135 0 192400 -515.77207 -515.77207 -6.2418926 -11.791662 -6.7442586 -0.18975774 -515.77207 0 192500 -515.77208 -515.77208 -0.26060036 -0.3567379 -0.2624828 -0.16258038 -515.77208 0 192600 -515.77208 -515.77208 0.029768069 0.055315183 0.025159875 0.0088291491 -515.77208 0 192630 -515.77208 -515.77208 0.021056179 0.039862377 0.018265398 0.0050407622 -515.77208 0 Loop time of 0.331087 on 1 procs for 334 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770585177 -515.772075433 -515.772075433 Force two-norm initial, final = 0.53424 3.51312e-05 Force max component initial, final = 0.48657 3.1561e-05 Final line search alpha, max atom move = 1 3.1561e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26801 | 0.26801 | 0.26801 | 0.0 | 80.95 Neigh | 0.025827 | 0.025827 | 0.025827 | 0.0 | 7.80 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 3.09 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.10 Other | | 0.02661 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 192630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192630 -515.82462 -515.82462 -142.46944 209.77203 -148.05822 -489.12214 -515.82462 0 192700 -515.82549 -515.82549 -14.52759 -22.262759 -62.589469 41.269458 -515.82549 0 192800 -515.82553 -515.82553 4.7086784 10.222415 1.6306905 2.27293 -515.82553 0 192900 -515.82553 -515.82553 0.30190958 -1.1622151 -0.067640718 2.1355845 -515.82553 0 193000 -515.82553 -515.82553 0.45460786 -1.2798834 0.92616375 1.7175433 -515.82553 0 193100 -515.82553 -515.82553 0.06981251 0.10673417 0.044639766 0.058063591 -515.82553 0 193200 -515.82553 -515.82553 6.5692227e-05 3.9893341e-05 1.257469e-05 0.00014460865 -515.82553 0 193300 -515.82553 -515.82553 8.0627256e-06 6.5215197e-06 8.9228517e-06 8.7438053e-06 -515.82553 0 193357 -515.82553 -515.82553 -1.3456665e-07 -3.2211534e-06 8.0154999e-06 -5.1980464e-06 -515.82553 0 Loop time of 0.675032 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824620752 -515.825526826 -515.825526826 Force two-norm initial, final = 0.455159 8.05222e-09 Force max component initial, final = 0.38728 6.34621e-09 Final line search alpha, max atom move = 1 6.34621e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55552 | 0.55552 | 0.55552 | 0.0 | 82.30 Neigh | 0.044875 | 0.044875 | 0.044875 | 0.0 | 6.65 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 3.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.05352 | | | 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 = 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 : 193357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193357 -515.8642 -515.8642 6.0023606 370.88949 -94.064547 -258.81786 -515.8642 0 193400 -515.86447 -515.86447 0.46479485 -1.5602219 21.902761 -18.948155 -515.86447 0 193500 -515.86449 -515.86449 -3.2050999 7.795182 -10.873899 -6.5365827 -515.86449 0 193600 -515.86449 -515.86449 1.880595 0.50739995 1.953465 3.1809199 -515.86449 0 193700 -515.86449 -515.86449 -0.5495186 0.4065498 -0.16426243 -1.8908432 -515.86449 0 193800 -515.86449 -515.86449 -0.0024421937 0.012107617 -0.040194318 0.020760121 -515.86449 0 193900 -515.86449 -515.86449 0.00092480241 0.00050971293 0.00157769 0.00068700429 -515.86449 0 194000 -515.86449 -515.86449 -6.1353276e-07 -3.8834238e-05 5.6087792e-05 -1.9094153e-05 -515.86449 0 194012 -515.86449 -515.86449 -5.2631063e-07 2.341255e-06 1.3138451e-05 -1.7058638e-05 -515.86449 0 Loop time of 0.607865 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864201231 -515.864488999 -515.864488999 Force two-norm initial, final = 0.371914 1.91001e-08 Force max component initial, final = 0.293629 1.35064e-08 Final line search alpha, max atom move = 1 1.35064e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 83.87 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 4.79 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.04981 | | | 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: 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 = 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 : 194012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194012 -515.88142 -515.88142 90.630382 403.14126 -63.235533 -68.014577 -515.88142 0 194100 -515.88146 -515.88146 0.93881019 -0.17003624 2.1671166 0.81935025 -515.88146 0 194200 -515.88146 -515.88146 -0.081393232 -0.07244729 -0.10771158 -0.064020829 -515.88146 0 194286 -515.88146 -515.88146 -0.0011716326 -0.00082777895 -0.0016429861 -0.0010441329 -515.88146 0 Loop time of 0.247522 on 1 procs for 274 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881419585 -515.881456564 -515.881456564 Force two-norm initial, final = 0.327587 1.74878e-06 Force max component initial, final = 0.319155 1.30085e-06 Final line search alpha, max atom move = 1 1.30085e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2155 | 0.2155 | 0.2155 | 0.0 | 87.06 Neigh | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 1.36 Comm | 0.007009 | 0.007009 | 0.007009 | 0.0 | 2.83 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.11 Other | | 0.02136 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 194286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194286 -515.87157 -515.87157 63.435492 275.59359 -100.93511 15.647996 -515.87157 0 194300 -515.87166 -515.87166 -9.7902951 -14.763684 -6.5252307 -8.0819708 -515.87166 0 194400 -515.87167 -515.87167 -0.11944833 -0.057170396 -0.21828576 -0.08288883 -515.87167 0 194486 -515.87167 -515.87167 -0.031513362 0.00080348732 -0.043863859 -0.051479713 -515.87167 0 Loop time of 0.179951 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871569722 -515.871665684 -515.871665684 Force two-norm initial, final = 0.238163 5.3667e-05 Force max component initial, final = 0.218188 4.07586e-05 Final line search alpha, max atom move = 1 4.07586e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15367 | 0.15367 | 0.15367 | 0.0 | 85.39 Neigh | 0.0059099 | 0.0059099 | 0.0059099 | 0.0 | 3.28 Comm | 0.0051787 | 0.0051787 | 0.0051787 | 0.0 | 2.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.10 Other | | 0.01499 | | | 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: 19518 ave 19518 max 19518 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 : 194486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194486 -515.83159 -515.83159 31.113291 99.164034 -153.48483 147.66067 -515.83159 0 194500 -515.832 -515.832 -11.981905 -33.364498 -38.288971 35.707756 -515.832 0 194600 -515.83203 -515.83203 0.097897852 -0.54438464 1.456607 -0.61852877 -515.83203 0 194700 -515.83203 -515.83203 0.0040712125 -0.032931726 0.032019048 0.013126315 -515.83203 0 194800 -515.83203 -515.83203 0.0049439019 0.0012927819 0.0052075686 0.0083313551 -515.83203 0 194837 -515.83203 -515.83203 -0.0017361034 -0.002459466 -0.0010260559 -0.0017227883 -515.83203 0 Loop time of 0.332119 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831592795 -515.832032472 -515.832032472 Force two-norm initial, final = 0.215411 3.75024e-06 Force max component initial, final = 0.12152 1.9473e-06 Final line search alpha, max atom move = 1 1.9473e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27855 | 0.27855 | 0.27855 | 0.0 | 83.87 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 4.66 Comm | 0.0098748 | 0.0098748 | 0.0098748 | 0.0 | 2.97 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.10 Other | | 0.02781 | | | 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: 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 = 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 : 194837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194837 -515.76218 -515.76218 101.13024 27.329054 -120.09746 396.15914 -515.76218 0 194900 -515.76351 -515.76351 3.4436381 3.3495338 14.559465 -7.578085 -515.76351 0 195000 -515.76353 -515.76353 1.1403082 0.81814929 1.8136607 0.78911445 -515.76353 0 195100 -515.76353 -515.76353 0.41163108 0.34993741 0.61951937 0.26543645 -515.76353 0 195200 -515.76353 -515.76353 2.1011399 2.2804605 2.6241128 1.3988463 -515.76353 0 195300 -515.76353 -515.76353 0.0069279057 0.032846595 -0.006344302 -0.0057185759 -515.76353 0 195400 -515.76353 -515.76353 0.041430961 0.057659792 0.018909831 0.047723261 -515.76353 0 195500 -515.76353 -515.76353 0.0075200849 0.014243514 -0.0023670469 0.010683788 -515.76353 0 195600 -515.76353 -515.76353 6.7160251e-07 -1.6890224e-05 -1.7588921e-05 3.6493953e-05 -515.76353 0 195663 -515.76353 -515.76353 1.6650198e-07 1.8851788e-07 1.9176526e-07 1.192228e-07 -515.76353 0 Loop time of 0.755804 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762178092 -515.763533555 -515.763533555 Force two-norm initial, final = 0.37448 2.60345e-10 Force max component initial, final = 0.313673 1.51861e-10 Final line search alpha, max atom move = 1 1.51861e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6468 | 0.6468 | 0.6468 | 0.0 | 85.58 Neigh | 0.022144 | 0.022144 | 0.022144 | 0.0 | 2.93 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.11 Other | | 0.06423 | | | 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: 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 = 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 : 195663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195663 -515.66912 -515.66912 211.61332 15.295339 -49.863752 669.40836 -515.66912 0 195700 -515.67168 -515.67168 -0.10180375 -6.4473471 19.43423 -13.292294 -515.67168 0 195800 -515.67185 -515.67185 -1.7108886 -3.4949452 -1.2187051 -0.41901561 -515.67185 0 195900 -515.67185 -515.67185 0.38585507 1.4113462 0.98557733 -1.2393583 -515.67185 0 196000 -515.67185 -515.67185 0.30782027 -0.23545165 -0.051870762 1.2107832 -515.67185 0 196100 -515.67185 -515.67185 0.00070115369 0.00280405 -0.0008731034 0.00017251447 -515.67185 0 196116 -515.67185 -515.67185 0.0088716833 0.0049026523 0.026126248 -0.0044138507 -515.67185 0 Loop time of 0.433934 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669120725 -515.671851763 -515.671851763 Force two-norm initial, final = 0.586474 2.14562e-05 Force max component initial, final = 0.53009 2.06935e-05 Final line search alpha, max atom move = 1 2.06935e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 80.20 Neigh | 0.038151 | 0.038151 | 0.038151 | 0.0 | 8.79 Comm | 0.013554 | 0.013554 | 0.013554 | 0.0 | 3.12 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.10 Other | | 0.03371 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 196116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196116 -515.56139 -515.56139 312.74636 27.77732 20.683438 889.77832 -515.56139 0 196200 -515.56557 -515.56557 -5.3959084 -12.583004 -2.7200849 -0.88463613 -515.56557 0 196300 -515.56558 -515.56558 -0.21317376 0.80935292 2.9794537 -4.4283279 -515.56558 0 196400 -515.56558 -515.56558 0.011306668 0.014695956 0.0045895176 0.01463453 -515.56558 0 196500 -515.56558 -515.56558 0.012846022 0.027392913 -0.00086074442 0.012005898 -515.56558 0 196594 -515.56558 -515.56558 0.00018152482 0.0012736668 -0.00074407394 1.4981579e-05 -515.56558 0 Loop time of 0.452256 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561394393 -515.565578897 -515.565578897 Force two-norm initial, final = 0.766404 1.19396e-06 Force max component initial, final = 0.704743 1.00916e-06 Final line search alpha, max atom move = 1 1.00916e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37752 | 0.37752 | 0.37752 | 0.0 | 83.48 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 5.36 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 2.96 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.10 Other | | 0.03656 | | | 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 = 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 : 196594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196594 -515.44842 -515.44842 357.66505 -8.3558202 59.63235 1021.7186 -515.44842 0 196600 -515.45186 -515.45186 8.6835759 38.187826 77.31374 -89.450839 -515.45186 0 196700 -515.45346 -515.45346 3.0641266 -12.247818 5.4235704 16.016627 -515.45346 0 196800 -515.45348 -515.45348 -0.35262631 -2.3367844 -1.8283182 3.1072236 -515.45348 0 196900 -515.45348 -515.45348 0.037647543 0.15924472 -0.26371802 0.21741594 -515.45348 0 197000 -515.45348 -515.45348 0.00085430265 0.0025790851 0.0048991809 -0.0049153581 -515.45348 0 197050 -515.45348 -515.45348 -9.9663244e-05 -0.00011973308 -0.00010735898 -7.1897673e-05 -515.45348 0 Loop time of 0.44386 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.448417218 -515.453484134 -515.453484134 Force two-norm initial, final = 0.873464 4.92193e-07 Force max component initial, final = 0.809487 1.0216e-07 Final line search alpha, max atom move = 1 1.0216e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35624 | 0.35624 | 0.35624 | 0.0 | 80.26 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 8.60 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.03504 | | | 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: 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 = 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 : 197050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197050 -515.33511 -515.33511 280.25999 -202.88838 24.749142 1018.9192 -515.33511 0 197100 -515.3398 -515.3398 3.404809 12.720513 -17.098348 14.592263 -515.3398 0 197200 -515.33995 -515.33995 -8.5197411 -0.48360132 -17.840762 -7.2348602 -515.33995 0 197300 -515.33995 -515.33995 1.0867716 2.7099495 0.96723517 -0.41686994 -515.33995 0 197400 -515.33995 -515.33995 0.28477256 0.14611715 -0.68735333 1.3955538 -515.33995 0 197500 -515.33995 -515.33995 0.086000472 0.66760325 -0.119828 -0.28977383 -515.33995 0 197600 -515.33995 -515.33995 0.011257538 -0.047399715 0.086312987 -0.0051406573 -515.33995 0 197700 -515.33995 -515.33995 0.0002190506 0.00089527461 0.00064709419 -0.00088521701 -515.33995 0 197800 -515.33995 -515.33995 0.00017878146 0.00017138373 -2.817462e-05 0.00039313526 -515.33995 0 197895 -515.33995 -515.33995 -1.1690213e-08 9.0388648e-09 -8.6097342e-09 -3.5499769e-08 -515.33995 0 Loop time of 0.760679 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33510614 -515.33994867 -515.33994867 Force two-norm initial, final = 0.881131 6.17537e-11 Force max component initial, final = 0.807547 2.81322e-11 Final line search alpha, max atom move = 1 2.81322e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64206 | 0.64206 | 0.64206 | 0.0 | 84.41 Neigh | 0.03339 | 0.03339 | 0.03339 | 0.0 | 4.39 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.92 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06211 | | | 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 = 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 : 197895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197895 -515.22347 -515.22347 275.20851 -225.5348 33.292399 1017.8679 -515.22347 0 197900 -515.22649 -515.22649 -451.76271 -432.7514 -353.02871 -569.50802 -515.22649 0 198000 -515.22813 -515.22813 -14.393212 -8.5284027 -21.914134 -12.7371 -515.22813 0 198100 -515.22816 -515.22816 -1.2763645 -1.1175437 -4.2510557 1.5395061 -515.22816 0 198200 -515.22816 -515.22816 -1.8312198 -0.34709118 -2.8669023 -2.2796661 -515.22816 0 198300 -515.22816 -515.22816 0.034759467 0.035363947 0.034802466 0.034111987 -515.22816 0 198367 -515.22816 -515.22816 -0.010525457 -0.0082642567 -0.037441535 0.01412942 -515.22816 0 Loop time of 0.43421 on 1 procs for 472 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.223471994 -515.228163206 -515.228163206 Force two-norm initial, final = 0.880193 3.2505e-05 Force max component initial, final = 0.80696 2.96922e-05 Final line search alpha, max atom move = 1 2.96922e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3581 | 0.3581 | 0.3581 | 0.0 | 82.47 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 6.45 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 3.02 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03448 | | | 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 = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198367 -515.11978 -515.11978 316.67923 -118.85334 61.758236 1007.1328 -515.11978 0 198400 -515.12395 -515.12395 113.74996 14.329859 100.38142 226.5386 -515.12395 0 198500 -515.12426 -515.12426 26.556065 2.8333418 43.368167 33.466687 -515.12426 0 198600 -515.12427 -515.12427 0.051269255 -0.61395444 -0.99259051 1.7603527 -515.12427 0 198700 -515.12427 -515.12427 2.3873904 1.7438406 2.068044 3.3502866 -515.12427 0 198800 -515.12427 -515.12427 0.0025301269 0.0026894112 -0.0043398861 0.0092408555 -515.12427 0 198900 -515.12427 -515.12427 0.015515566 0.014229229 0.017436269 0.0148812 -515.12427 0 198986 -515.12427 -515.12427 0.00065928759 -0.00074668622 0.00078183812 0.0019427109 -515.12427 0 Loop time of 0.607784 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119780352 -515.124271457 -515.124271457 Force two-norm initial, final = 0.85505 6.19937e-06 Force max component initial, final = 0.798705 1.57249e-06 Final line search alpha, max atom move = 1 1.57249e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50452 | 0.50452 | 0.50452 | 0.0 | 83.01 Neigh | 0.033803 | 0.033803 | 0.033803 | 0.0 | 5.56 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 3.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05046 | | | 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: 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 = 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 : 198986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198986 -515.0304 -515.0304 375.65173 59.575357 88.863184 978.51665 -515.0304 0 199000 -515.03364 -515.03364 -41.660841 -38.298181 97.418554 -184.1029 -515.03364 0 199100 -515.03458 -515.03458 1.2739469 2.3099123 -10.030823 11.542751 -515.03458 0 199200 -515.0346 -515.0346 -0.38579509 -0.48025133 -1.0444486 0.36731466 -515.0346 0 199300 -515.0346 -515.0346 0.027589349 -0.1920617 0.21872388 0.056105872 -515.0346 0 199374 -515.0346 -515.0346 0.00070982778 0.0012290158 0.0002351817 0.00066528586 -515.0346 0 Loop time of 0.386396 on 1 procs for 388 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 = -515.030398387 -515.034598052 -515.034598052 Force two-norm initial, final = 0.824521 1.47153e-06 Force max component initial, final = 0.776296 9.75444e-07 Final line search alpha, max atom move = 1 9.75444e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30735 | 0.30735 | 0.30735 | 0.0 | 79.54 Neigh | 0.035994 | 0.035994 | 0.035994 | 0.0 | 9.32 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 3.12 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.10 Other | | 0.03055 | | | 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: 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 = 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 : 199374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199374 -514.96126 -514.96126 438.63506 266.32724 116.71937 932.85856 -514.96126 0 199400 -514.9644 -514.9644 -54.145515 -321.8873 80.023226 79.427534 -514.9644 0 199500 -514.96506 -514.96506 -40.416677 -14.693528 -17.106703 -89.449799 -514.96506 0 199600 -514.96507 -514.96507 0.9419813 4.7713678 1.9502364 -3.8956603 -514.96507 0 199700 -514.96507 -514.96507 0.21631194 0.2159661 -0.052409908 0.48537962 -514.96507 0 199800 -514.96507 -514.96507 -0.022948733 -0.045200815 0.053520031 -0.077165415 -514.96507 0 199871 -514.96507 -514.96507 0.020449736 0.021543781 0.019712702 0.020092725 -514.96507 0 Loop time of 0.476965 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961255312 -514.965073723 -514.965073723 Force two-norm initial, final = 0.810824 3.52924e-05 Force max component initial, final = 0.740391 1.71058e-05 Final line search alpha, max atom move = 1 1.71058e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 81.25 Neigh | 0.035722 | 0.035722 | 0.035722 | 0.0 | 7.49 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 3.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.03844 | | | 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: 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 = 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 : 199871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199871 -514.91534 -514.91534 396.12931 251.94123 137.26911 799.17759 -514.91534 0 199900 -514.91756 -514.91756 9.1181533 87.961131 14.55909 -75.165762 -514.91756 0 200000 -514.91809 -514.91809 -1.7330626 -0.25979089 -3.4939445 -1.4454525 -514.91809 0 200100 -514.91809 -514.91809 0.16447194 -2.1952819 0.88255079 1.806147 -514.91809 0 200200 -514.91809 -514.91809 -0.92876265 -0.7965203 -0.058104175 -1.9316635 -514.91809 0 200300 -514.91809 -514.91809 0.18971497 0.058412027 0.24904912 0.26168375 -514.91809 0 200400 -514.91809 -514.91809 0.00045765677 6.4518181e-05 0.00044542797 0.00086302416 -514.91809 0 200500 -514.91809 -514.91809 4.2737718e-06 -4.3353493e-05 4.2611134e-05 1.3563675e-05 -514.91809 0 200506 -514.91809 -514.91809 2.6650056e-05 4.0460672e-05 3.16373e-06 3.6325766e-05 -514.91809 0 Loop time of 0.614265 on 1 procs for 635 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.915344587 -514.91808932 -514.91808932 Force two-norm initial, final = 0.699495 6.44601e-08 Force max component initial, final = 0.634603 3.21412e-08 Final line search alpha, max atom move = 1 3.21412e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51177 | 0.51177 | 0.51177 | 0.0 | 83.31 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 5.39 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 2.94 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05049 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 200506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200506 -514.88766 -514.88766 230.26429 -0.48895984 121.65591 569.62591 -514.88766 0 200600 -514.88895 -514.88895 8.7671169 9.4615691 11.773139 5.0666431 -514.88895 0 200700 -514.88897 -514.88897 0.24449642 -0.64835644 0.70964957 0.67219613 -514.88897 0 200800 -514.88897 -514.88897 -0.35872064 -0.40115091 -0.0087603943 -0.66625061 -514.88897 0 200900 -514.88897 -514.88897 0.0050444599 0.1049692 -0.11235081 0.022514998 -514.88897 0 201000 -514.88897 -514.88897 -0.0077106819 -0.019129908 -0.012927376 0.0089252391 -514.88897 0 201046 -514.88897 -514.88897 0.00048692625 -0.0025824763 0.0025755926 0.0014676624 -514.88897 0 Loop time of 0.507797 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887660152 -514.888965945 -514.888965945 Force two-norm initial, final = 0.477053 3.26308e-06 Force max component initial, final = 0.45253 2.05231e-06 Final line search alpha, max atom move = 1 2.05231e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42857 | 0.42857 | 0.42857 | 0.0 | 84.40 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 4.31 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04202 | | | 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: 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 = 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 : 201046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201046 -514.87482 -514.87482 151.93218 8.3055741 67.808817 379.68214 -514.87482 0 201100 -514.87529 -514.87529 25.164484 11.072536 41.023584 23.397331 -514.87529 0 201200 -514.87532 -514.87532 -2.5052124 0.80683237 -4.5107795 -3.8116901 -514.87532 0 201300 -514.87532 -514.87532 -0.038669767 0.043005739 -0.091756254 -0.067258786 -514.87532 0 201357 -514.87532 -514.87532 0.00025480552 -0.0099780583 0.0047659367 0.0059765382 -514.87532 0 Loop time of 0.288725 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874821574 -514.875323437 -514.875323437 Force two-norm initial, final = 0.313239 2.72871e-05 Force max component initial, final = 0.301725 7.9311e-06 Final line search alpha, max atom move = 1 7.9311e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23675 | 0.23675 | 0.23675 | 0.0 | 82.00 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 7.01 Comm | 0.0086057 | 0.0086057 | 0.0086057 | 0.0 | 2.98 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.10 Other | | 0.02278 | | | 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: 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 = 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 : 201357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201357 -514.87704 -514.87704 53.149293 33.936353 -2.9828034 128.49433 -514.87704 0 201400 -514.87707 -514.87707 5.4116134 0.753258 7.9730008 7.5085816 -514.87707 0 201500 -514.87708 -514.87708 -0.38468243 0.10419787 -1.0409898 -0.21725539 -514.87708 0 201600 -514.87708 -514.87708 -0.0023743628 0.0022208364 0.016679706 -0.02602363 -514.87708 0 201623 -514.87708 -514.87708 0.00063494358 0.0043692597 0.0012372473 -0.0037016763 -514.87708 0 Loop time of 0.236893 on 1 procs for 266 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 = -514.877042114 -514.877076273 -514.877076273 Force two-norm initial, final = 0.106353 5.20588e-06 Force max component initial, final = 0.102132 3.47304e-06 Final line search alpha, max atom move = 1 3.47304e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20355 | 0.20355 | 0.20355 | 0.0 | 85.93 Neigh | 0.0060589 | 0.0060589 | 0.0060589 | 0.0 | 2.56 Comm | 0.0068038 | 0.0068038 | 0.0068038 | 0.0 | 2.87 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.11 Other | | 0.02018 | | | 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 = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201623 -514.89327 -514.89327 -72.353927 42.987967 -84.870795 -175.17895 -514.89327 0 201700 -514.89344 -514.89344 14.372998 7.6705113 23.061481 12.387002 -514.89344 0 201800 -514.89344 -514.89344 -0.035892984 0.12432392 -0.12618872 -0.10581415 -514.89344 0 201900 -514.89344 -514.89344 -0.043819351 -0.30588988 -0.11408605 0.28851788 -514.89344 0 202000 -514.89344 -514.89344 6.004305e-05 0.00011937594 -6.6164561e-06 6.7369669e-05 -514.89344 0 202014 -514.89344 -514.89344 2.0402243e-05 -8.6342272e-05 0.00010722196 4.0327038e-05 -514.89344 0 Loop time of 0.339501 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893270786 -514.893435858 -514.893435858 Force two-norm initial, final = 0.165483 8.60769e-07 Force max component initial, final = 0.139247 2.24523e-07 Final line search alpha, max atom move = 1 2.24523e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28946 | 0.28946 | 0.28946 | 0.0 | 85.26 Neigh | 0.011712 | 0.011712 | 0.011712 | 0.0 | 3.45 Comm | 0.0099435 | 0.0099435 | 0.0099435 | 0.0 | 2.93 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.10 Other | | 0.02797 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 202014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202014 -514.92239 -514.92239 -198.0256 35.039124 -153.8669 -475.24903 -514.92239 0 202100 -514.92326 -514.92326 -2.614797 -1.2906488 -1.3172981 -5.2364441 -514.92326 0 202200 -514.92327 -514.92327 1.4578424 2.3925386 -0.34726715 2.3282559 -514.92327 0 202300 -514.92327 -514.92327 0.74542479 2.1771947 -0.78090202 0.83998171 -514.92327 0 202400 -514.92327 -514.92327 -0.022799863 0.29305527 -0.36260012 0.0011452681 -514.92327 0 202500 -514.92327 -514.92327 0.20449558 -0.085651817 0.21733866 0.48179991 -514.92327 0 202600 -514.92327 -514.92327 0.16461684 0.1383964 0.27389527 0.081558845 -514.92327 0 202603 -514.92327 -514.92327 -0.010938658 0.051161946 -0.0039074989 -0.08007042 -514.92327 0 Loop time of 0.560455 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922387152 -514.92326657 -514.92326657 Force two-norm initial, final = 0.411201 9.79884e-05 Force max component initial, final = 0.377734 6.36406e-05 Final line search alpha, max atom move = 1 6.36406e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47024 | 0.47024 | 0.47024 | 0.0 | 83.90 Neigh | 0.025947 | 0.025947 | 0.025947 | 0.0 | 4.63 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 2.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.04696 | | | 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 = 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 : 202603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202603 -514.96562 -514.96562 -383.59145 -184.23678 -170.19027 -796.3473 -514.96562 0 202700 -514.96804 -514.96804 8.0582808 2.0559854 9.0035151 13.115342 -514.96804 0 202800 -514.96805 -514.96805 -0.74534553 1.2460859 -1.1689065 -2.313216 -514.96805 0 202900 -514.96805 -514.96805 0.12637256 0.14640506 0.11204872 0.12066391 -514.96805 0 202972 -514.96805 -514.96805 0.0014697907 -0.0016796923 -0.0041461713 0.010235236 -514.96805 0 Loop time of 0.345662 on 1 procs for 369 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 = -514.965624136 -514.968049524 -514.968049524 Force two-norm initial, final = 0.684801 1.96557e-05 Force max component initial, final = 0.632806 8.13287e-06 Final line search alpha, max atom move = 1 8.13287e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28268 | 0.28268 | 0.28268 | 0.0 | 81.78 Neigh | 0.023606 | 0.023606 | 0.023606 | 0.0 | 6.83 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.10 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.10 Other | | 0.02826 | | | 8.17 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 = 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 : 202972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202972 -515.02937 -515.02937 -505.88982 -319.85302 -150.58839 -1047.228 -515.02937 0 203000 -515.03299 -515.03299 -37.176325 109.7278 -42.147145 -179.10963 -515.03299 0 203100 -515.0336 -515.0336 20.775688 17.723794 -16.159558 60.762829 -515.0336 0 203200 -515.03363 -515.03363 -1.0739741 3.7214166 0.20459186 -7.1479308 -515.03363 0 203300 -515.03363 -515.03363 0.051168215 -0.05368503 0.1370341 0.070155577 -515.03363 0 203400 -515.03363 -515.03363 -6.170044e-05 -0.0012162711 -0.00067018253 0.0017013523 -515.03363 0 203472 -515.03363 -515.03363 2.3743291e-05 0.0031508033 -0.0039291839 0.00084961043 -515.03363 0 Loop time of 0.499871 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.02936939 -515.033633444 -515.033633444 Force two-norm initial, final = 0.906923 4.06493e-06 Force max component initial, final = 0.831827 3.11932e-06 Final line search alpha, max atom move = 1 3.11932e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39019 | 0.39019 | 0.39019 | 0.0 | 78.06 Neigh | 0.053045 | 0.053045 | 0.053045 | 0.0 | 10.61 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.28 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.03965 | | | 7.93 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 = 122 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 : 203472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203472 -515.11455 -515.11455 -478.60783 -154.3665 -122.83914 -1158.6179 -515.11455 0 203500 -515.11882 -515.11882 -148.65098 -371.85062 -266.755 192.65267 -515.11882 0 203600 -515.11972 -515.11972 -7.2866421 -17.454259 22.20405 -26.609717 -515.11972 0 203700 -515.11975 -515.11975 -8.3002059 -9.2332895 -7.6246909 -8.0426375 -515.11975 0 203800 -515.11975 -515.11975 1.0482085 0.24819954 1.0354658 1.8609602 -515.11975 0 203900 -515.11975 -515.11975 -0.0058975852 -0.026421479 -0.03388048 0.042609203 -515.11975 0 203960 -515.11975 -515.11975 -0.0038716763 0.002082079 0.017668343 -0.031365451 -515.11975 0 Loop time of 0.489029 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 = -515.114554617 -515.119754737 -515.119754737 Force two-norm initial, final = 0.968162 2.91088e-05 Force max component initial, final = 0.919817 2.4901e-05 Final line search alpha, max atom move = 1 2.4901e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36956 | 0.36956 | 0.36956 | 0.0 | 75.57 Neigh | 0.065961 | 0.065961 | 0.065961 | 0.0 | 13.49 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.36 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.10 Other | | 0.0365 | | | 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 = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203960 -515.21566 -515.21566 -427.62822 27.902846 -93.279179 -1217.5083 -515.21566 0 204000 -515.22092 -515.22092 18.087382 18.161244 -19.809735 55.910636 -515.22092 0 204100 -515.22136 -515.22136 3.6590977 3.569899 3.8832896 3.5241045 -515.22136 0 204200 -515.22136 -515.22136 -1.7418724 -4.1078589 1.2362408 -2.3539989 -515.22136 0 204300 -515.22136 -515.22136 0.015494711 -0.27345735 0.18646571 0.13347578 -515.22136 0 204400 -515.22136 -515.22136 0.1653188 0.32333618 0.057507532 0.11511269 -515.22136 0 204500 -515.22136 -515.22136 0.00011955155 2.1461692e-05 0.0087836407 -0.0084464478 -515.22136 0 204565 -515.22136 -515.22136 -0.002438973 -0.0021773111 -0.0040321695 -0.0011074382 -515.22136 0 Loop time of 0.759741 on 1 procs for 605 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 = -515.215659565 -515.221363121 -515.221363121 Force two-norm initial, final = 1.00896 3.77789e-06 Force max component initial, final = 0.966068 3.19802e-06 Final line search alpha, max atom move = 1 3.19802e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64417 | 0.64417 | 0.64417 | 0.0 | 84.79 Neigh | 0.042066 | 0.042066 | 0.042066 | 0.0 | 5.54 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 2.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.05356 | | | 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: 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 = 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 : 204565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204565 -515.32632 -515.32632 -389.51133 142.13068 -62.058795 -1248.6059 -515.32632 0 204600 -515.33177 -515.33177 -19.411704 -23.151332 16.458671 -51.542451 -515.33177 0 204700 -515.33228 -515.33228 18.941643 4.4983731 42.575911 9.750646 -515.33228 0 204800 -515.33229 -515.33229 1.7921125 2.6277429 3.2844999 -0.53590534 -515.33229 0 204900 -515.33229 -515.33229 0.07840803 0.19525071 0.0060657498 0.033907627 -515.33229 0 205000 -515.33229 -515.33229 0.32179495 0.34232728 0.050666418 0.57239114 -515.33229 0 205054 -515.33229 -515.33229 0.048125774 0.048965713 0.01033289 0.08507872 -515.33229 0 Loop time of 0.500704 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 = -515.326319385 -515.332289087 -515.332289087 Force two-norm initial, final = 1.04137 8.46159e-05 Force max component initial, final = 0.990278 6.74852e-05 Final line search alpha, max atom move = 1 6.74852e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41082 | 0.41082 | 0.41082 | 0.0 | 82.05 Neigh | 0.030902 | 0.030902 | 0.030902 | 0.0 | 6.17 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.04309 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 205054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205054 -515.44004 -515.44004 -380.80674 156.01566 -40.064168 -1258.3717 -515.44004 0 205100 -515.44562 -515.44562 83.277135 19.972191 78.134487 151.72473 -515.44562 0 205200 -515.44609 -515.44609 -7.2703728 -38.528325 -16.13838 32.855587 -515.44609 0 205300 -515.44612 -515.44612 4.0653535 1.4789265 6.5040491 4.2130849 -515.44612 0 205400 -515.44613 -515.44613 -0.40183665 -1.2838129 2.9343703 -2.8560673 -515.44613 0 205500 -515.44613 -515.44613 0.77778074 0.0020982416 1.6058816 0.72536243 -515.44613 0 205600 -515.44613 -515.44613 0.14175447 -0.14495161 0.26590657 0.30430844 -515.44613 0 205655 -515.44613 -515.44613 -0.034445596 -0.012193251 -0.047118296 -0.04402524 -515.44613 0 Loop time of 0.772158 on 1 procs for 601 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 = -515.440039289 -515.446127362 -515.446127362 Force two-norm initial, final = 1.05237 5.64457e-05 Force max component initial, final = 0.997605 3.73407e-05 Final line search alpha, max atom move = 1 3.73407e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5806 | 0.5806 | 0.5806 | 0.0 | 75.19 Neigh | 0.096139 | 0.096139 | 0.096139 | 0.0 | 12.45 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 4.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.05951 | | | 7.71 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: 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 = 146 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 : 205655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205655 -515.55291 -515.55291 -487.26798 -55.173185 -76.090343 -1330.5404 -515.55291 0 205700 -515.55932 -515.55932 -11.755953 -2.259316 -18.254959 -14.753584 -515.55932 0 205800 -515.55981 -515.55981 -35.206036 2.5800625 -97.91246 -10.285712 -515.55981 0 205900 -515.55982 -515.55982 -0.45592564 -1.011306 -0.56942595 0.21295498 -515.55982 0 206000 -515.55982 -515.55982 -0.012340957 -0.02800902 -0.14560705 0.1365932 -515.55982 0 206100 -515.55982 -515.55982 -0.024046023 -0.025682464 -0.022590732 -0.023864875 -515.55982 0 206200 -515.55982 -515.55982 -0.00017504183 -3.4500206e-07 -0.00017221788 -0.00035256261 -515.55982 0 206217 -515.55982 -515.55982 9.5946754e-07 -7.5524069e-07 -4.3628789e-06 7.9965222e-06 -515.55982 0 Loop time of 0.710888 on 1 procs for 562 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 = -515.552913804 -515.559821181 -515.559821181 Force two-norm initial, final = 1.1071 3.26903e-08 Force max component initial, final = 1.0544 8.81401e-09 Final line search alpha, max atom move = 1 8.81401e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5441 | 0.5441 | 0.5441 | 0.0 | 76.54 Neigh | 0.071728 | 0.071728 | 0.071728 | 0.0 | 10.09 Comm | 0.028794 | 0.028794 | 0.028794 | 0.0 | 4.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.09 Other | | 0.06553 | | | 9.22 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: 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206217 -515.66509 -515.66509 -593.4301 -183.03611 -48.034564 -1549.2196 -515.66509 0 206300 -515.67322 -515.67322 -43.186244 -57.091009 16.243105 -88.710827 -515.67322 0 206400 -515.67348 -515.67348 -1.349485 -2.567086 2.3238983 -3.8052674 -515.67348 0 206500 -515.67348 -515.67348 0.39540846 0.71201099 0.53376429 -0.059549901 -515.67348 0 206600 -515.67348 -515.67348 0.14532127 0.39772293 -0.045083266 0.083324136 -515.67348 0 206674 -515.67348 -515.67348 0.028549036 0.029078618 0.04415448 0.012414012 -515.67348 0 Loop time of 0.472507 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665091473 -515.673482804 -515.673482804 Force two-norm initial, final = 1.28146 4.47234e-05 Force max component initial, final = 1.22712 3.49525e-05 Final line search alpha, max atom move = 1 3.49525e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36583 | 0.36583 | 0.36583 | 0.0 | 77.42 Neigh | 0.053308 | 0.053308 | 0.053308 | 0.0 | 11.28 Comm | 0.015628 | 0.015628 | 0.015628 | 0.0 | 3.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03721 | | | 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: 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 = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206674 -515.77369 -515.77369 -532.65132 -157.10682 53.002503 -1493.8496 -515.77369 0 206700 -515.77954 -515.77954 -44.529277 -97.612811 -93.787522 57.812503 -515.77954 0 206800 -515.78064 -515.78064 -5.2021652 21.564486 -22.633171 -14.537811 -515.78064 0 206900 -515.78067 -515.78067 -0.35115687 -3.3457135 3.4811681 -1.1889253 -515.78067 0 207000 -515.78067 -515.78067 -0.27432855 0.23186236 -0.81785931 -0.2369887 -515.78067 0 207100 -515.78067 -515.78067 -0.10808174 0.34262368 -0.47548482 -0.1913841 -515.78067 0 207200 -515.78067 -515.78067 -0.029122361 -0.028913902 -0.011211986 -0.047241195 -515.78067 0 207300 -515.78067 -515.78067 -0.00024587746 -0.0002421254 -0.00028147997 -0.00021402703 -515.78067 0 207400 -515.78067 -515.78067 0.00058387945 0.0022874874 0.0007445784 -0.0012804275 -515.78067 0 207500 -515.78067 -515.78067 -9.507034e-08 -1.6199204e-07 -7.3183376e-08 -5.00356e-08 -515.78067 0 207529 -515.78067 -515.78067 1.4471077e-08 -6.9210805e-08 3.5902546e-08 7.6721489e-08 -515.78067 0 Loop time of 0.830434 on 1 procs for 855 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773688832 -515.780671003 -515.780671003 Force two-norm initial, final = 1.22887 9.02881e-11 Force max component initial, final = 1.18257 6.07452e-11 Final line search alpha, max atom move = 1 6.07452e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69121 | 0.69121 | 0.69121 | 0.0 | 83.23 Neigh | 0.041487 | 0.041487 | 0.041487 | 0.0 | 5.00 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 3.00 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.11 Other | | 0.07182 | | | 8.65 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: 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 = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207529 -515.86373 -515.86373 -410.34239 -163.37064 114.84949 -1182.506 -515.86373 0 207600 -515.86757 -515.86757 53.127706 30.531432 70.669954 58.181732 -515.86757 0 207700 -515.86772 -515.86772 3.2495864 7.662903 2.3795899 -0.29373352 -515.86772 0 207800 -515.86773 -515.86773 -0.92274526 -0.91346149 0.08966079 -1.9444351 -515.86773 0 207900 -515.86773 -515.86773 0.0076083218 0.011367796 0.010056623 0.0014005468 -515.86773 0 207952 -515.86773 -515.86773 0.00044988597 0.00029606444 0.00026422183 0.00078937163 -515.86773 0 Loop time of 0.42071 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863732955 -515.867726073 -515.867726073 Force two-norm initial, final = 0.979652 2.3055e-06 Force max component initial, final = 0.935662 6.24685e-07 Final line search alpha, max atom move = 1 6.24685e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33869 | 0.33869 | 0.33869 | 0.0 | 80.51 Neigh | 0.03322 | 0.03322 | 0.03322 | 0.0 | 7.90 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.13 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.10 Other | | 0.03513 | | | 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: 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 = 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 : 207952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207952 -515.9218 -515.9218 -290.28311 -234.77709 153.09026 -789.1625 -515.9218 0 208000 -515.92343 -515.92343 18.0222 19.916452 9.6125946 24.537555 -515.92343 0 208100 -515.9235 -515.9235 0.46656185 -0.48834172 -0.27233462 2.1603619 -515.9235 0 208200 -515.92351 -515.92351 0.27125403 0.086590541 0.50945227 0.21771928 -515.92351 0 208300 -515.92351 -515.92351 0.30127444 0.34511804 0.25160266 0.30710261 -515.92351 0 208400 -515.92351 -515.92351 0.23999791 0.26089004 0.51335286 -0.054249154 -515.92351 0 208500 -515.92351 -515.92351 0.31984868 1.1282843 -0.10861096 -0.060127311 -515.92351 0 208600 -515.92351 -515.92351 0.23457765 0.21232799 0.31806019 0.17334478 -515.92351 0 208700 -515.92351 -515.92351 0.087448932 0.022773412 0.22196337 0.01761001 -515.92351 0 208752 -515.92351 -515.92351 0.000593951 -0.0040919592 0.0025769335 0.0032968787 -515.92351 0 Loop time of 0.75956 on 1 procs for 800 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 = -515.921800054 -515.923506403 -515.923506403 Force two-norm initial, final = 0.682541 7.84754e-06 Force max component initial, final = 0.624225 3.23611e-06 Final line search alpha, max atom move = 1 3.23611e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64173 | 0.64173 | 0.64173 | 0.0 | 84.49 Neigh | 0.029274 | 0.029274 | 0.029274 | 0.0 | 3.85 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 2.95 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06526 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 208752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208752 -515.94351 -515.94351 -249.81688 -423.44755 108.29142 -434.2945 -515.94351 0 208800 -515.944 -515.944 -6.5878592 -8.884957 -7.3080458 -3.5705747 -515.944 0 208900 -515.94402 -515.94402 -3.1155536 -3.0609388 -2.8299629 -3.4557591 -515.94402 0 209000 -515.94402 -515.94402 0.25450404 0.2421955 0.27475425 0.24656237 -515.94402 0 209056 -515.94402 -515.94402 0.00021451565 0.018275455 -0.0024880904 -0.015143817 -515.94402 0 Loop time of 0.296242 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.943507808 -515.944024343 -515.944024343 Force two-norm initial, final = 0.49543 2.40607e-05 Force max component initial, final = 0.343453 1.44523e-05 Final line search alpha, max atom move = 1 1.44523e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24041 | 0.24041 | 0.24041 | 0.0 | 81.15 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 7.37 Comm | 0.009192 | 0.009192 | 0.009192 | 0.0 | 3.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.10 Other | | 0.02443 | | | 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 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 : 209056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209056 -515.93106 -515.93106 -164.29575 -527.82941 110.75771 -75.815543 -515.93106 0 209100 -515.93112 -515.93112 0.34938686 2.7386243 1.6617695 -3.3522333 -515.93112 0 209200 -515.93112 -515.93112 0.92275695 1.3009659 0.35970852 1.1075964 -515.93112 0 209300 -515.93112 -515.93112 0.55457973 -0.023897595 0.99695056 0.69068622 -515.93112 0 209400 -515.93112 -515.93112 0.022266954 0.093033285 -0.15276919 0.12653677 -515.93112 0 209495 -515.93112 -515.93112 0.00024316948 0.00038514067 0.0013777097 -0.0010333419 -515.93112 0 Loop time of 0.417243 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.931064078 -515.931120323 -515.931120323 Force two-norm initial, final = 0.430732 1.53864e-06 Force max component initial, final = 0.417355 1.08913e-06 Final line search alpha, max atom move = 1 1.08913e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36274 | 0.36274 | 0.36274 | 0.0 | 86.94 Neigh | 0.0045133 | 0.0045133 | 0.0045133 | 0.0 | 1.08 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.84 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.11 Other | | 0.03761 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 209495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209495 -515.88939 -515.88939 -18.841666 -504.34255 171.08783 276.72972 -515.88939 0 209500 -515.8896 -515.8896 -153.38912 -138.01214 21.545104 -343.70033 -515.8896 0 209600 -515.88971 -515.88971 -1.5567704 -2.4494785 -2.7104142 0.48958153 -515.88971 0 209700 -515.88971 -515.88971 -1.4355994 0.35579807 -2.0148527 -2.6477435 -515.88971 0 209800 -515.88971 -515.88971 0.20439821 0.62094833 -0.32949714 0.32174344 -515.88971 0 209900 -515.88971 -515.88971 0.0082927699 0.018558194 0.0019563353 0.004363781 -515.88971 0 209904 -515.88971 -515.88971 -0.032659473 0.018403061 -0.037741604 -0.078639876 -515.88971 0 Loop time of 0.430859 on 1 procs for 409 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 = -515.889387661 -515.889709964 -515.889709964 Force two-norm initial, final = 0.480277 7.81117e-05 Force max component initial, final = 0.398746 6.21676e-05 Final line search alpha, max atom move = 1 6.21676e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36572 | 0.36572 | 0.36572 | 0.0 | 84.88 Neigh | 0.013561 | 0.013561 | 0.013561 | 0.0 | 3.15 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 2.90 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.10 Other | | 0.03855 | | | 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: 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 = 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 : 209904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209904 -515.83243 -515.83243 379.9312 149.5223 202.74168 787.52961 -515.83243 0 210000 -515.8342 -515.8342 -25.862343 -8.0596561 -36.65159 -32.875782 -515.8342 0 210100 -515.83422 -515.83422 0.38239947 0.38155175 3.344328 -2.5786814 -515.83422 0 210200 -515.83422 -515.83422 -0.021178954 -0.13152546 -0.022628016 0.090616611 -515.83422 0 210300 -515.83422 -515.83422 0.0045799762 0.02761175 0.008922384 -0.022794205 -515.83422 0 210400 -515.83422 -515.83422 -0.0012731393 -0.00092124906 -0.00032768757 -0.0025704813 -515.83422 0 210431 -515.83422 -515.83422 -1.5856514e-05 -9.5336088e-05 9.1753125e-05 -4.3986578e-05 -515.83422 0 Loop time of 0.543079 on 1 procs for 527 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832431542 -515.83422399 -515.83422399 Force two-norm initial, final = 0.678242 1.24579e-07 Force max component initial, final = 0.622647 7.53976e-08 Final line search alpha, max atom move = 1 7.53976e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44431 | 0.44431 | 0.44431 | 0.0 | 81.81 Neigh | 0.035769 | 0.035769 | 0.035769 | 0.0 | 6.59 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.04 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.11 Other | | 0.04583 | | | 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 = 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 : 210431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210431 -515.7621 -515.7621 181.79169 -344.44541 199.63246 690.18802 -515.7621 0 210500 -515.76363 -515.76363 3.5708942 35.092705 -13.587989 -10.792034 -515.76363 0 210600 -515.76367 -515.76367 -1.02669 -3.1531637 0.87229744 -0.79920384 -515.76367 0 210700 -515.76367 -515.76367 0.1439254 0.1570783 0.16398726 0.11071065 -515.76367 0 210800 -515.76367 -515.76367 0.06719966 0.088426053 0.073487713 0.039685215 -515.76367 0 210900 -515.76367 -515.76367 7.4324596e-05 8.8319935e-05 -0.00055162352 0.00068627737 -515.76367 0 210935 -515.76367 -515.76367 -3.36057e-06 -6.6175213e-05 5.4971026e-05 1.1224773e-06 -515.76367 0 Loop time of 0.514917 on 1 procs for 504 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 = -515.762104563 -515.763667692 -515.763667692 Force two-norm initial, final = 0.652582 6.85268e-08 Force max component initial, final = 0.545831 5.23525e-08 Final line search alpha, max atom move = 1 5.23525e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42773 | 0.42773 | 0.42773 | 0.0 | 83.07 Neigh | 0.027109 | 0.027109 | 0.027109 | 0.0 | 5.26 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 2.99 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.04404 | | | 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: 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 = 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 : 210935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210935 -515.68556 -515.68556 342.6671 -135.59837 245.20143 918.39823 -515.68556 0 211000 -515.68809 -515.68809 60.109199 125.32179 34.553839 20.451963 -515.68809 0 211100 -515.68821 -515.68821 -0.12597907 -0.13604049 0.59919026 -0.84108697 -515.68821 0 211200 -515.68821 -515.68821 -0.4198019 -1.0261039 -0.17673191 -0.056569865 -515.68821 0 211300 -515.68821 -515.68821 -0.85891919 -1.3060851 -0.31876223 -0.9519102 -515.68821 0 211400 -515.68821 -515.68821 0.023365865 -0.0021984106 0.043615823 0.028680182 -515.68821 0 211407 -515.68821 -515.68821 -0.004554033 -0.005173159 -0.0037803099 -0.00470863 -515.68821 0 Loop time of 0.535297 on 1 procs for 472 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 = -515.685562613 -515.6882115 -515.6882115 Force two-norm initial, final = 0.789467 8.30535e-06 Force max component initial, final = 0.726426 4.09344e-06 Final line search alpha, max atom move = 1 4.09344e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43147 | 0.43147 | 0.43147 | 0.0 | 80.60 Neigh | 0.045731 | 0.045731 | 0.045731 | 0.0 | 8.54 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.04168 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 211407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211407 -515.61508 -515.61508 423.44841 -11.059203 246.87875 1034.5257 -515.61508 0 211500 -515.61817 -515.61817 -17.582149 52.588036 -74.473807 -30.860677 -515.61817 0 211600 -515.61822 -515.61822 -0.53968857 -0.18986256 -1.3505537 -0.078649475 -515.61822 0 211700 -515.61823 -515.61823 -0.32302687 -2.0212081 0.14618524 0.90594224 -515.61823 0 211800 -515.61823 -515.61823 0.028953569 0.06683303 0.0026639806 0.017363697 -515.61823 0 211900 -515.61823 -515.61823 3.3643889e-05 2.2071692e-05 -2.804495e-05 0.00010690493 -515.61823 0 211909 -515.61823 -515.61823 0.00018015988 0.0010812403 -0.0011047099 0.0005639492 -515.61823 0 Loop time of 0.529445 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615079116 -515.618225213 -515.618225213 Force two-norm initial, final = 0.872177 1.3196e-06 Force max component initial, final = 0.818516 8.74328e-07 Final line search alpha, max atom move = 1 8.74328e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42225 | 0.42225 | 0.42225 | 0.0 | 79.75 Neigh | 0.045619 | 0.045619 | 0.045619 | 0.0 | 8.62 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.0443 | | | 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 = 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 : 211909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211909 -515.55579 -515.55579 398.45005 -24.826225 194.85526 1025.3211 -515.55579 0 212000 -515.55888 -515.55888 6.1976692 2.0793256 10.076537 6.4371453 -515.55888 0 212100 -515.55892 -515.55892 -0.13966381 -0.89684623 -0.26998188 0.74783669 -515.55892 0 212200 -515.55893 -515.55893 0.18660299 0.27288885 0.33811111 -0.051190975 -515.55893 0 212300 -515.55893 -515.55893 0.042605576 -0.15582708 0.21495933 0.068684477 -515.55893 0 212345 -515.55893 -515.55893 -0.028523332 0.035066092 -0.051164208 -0.069471881 -515.55893 0 Loop time of 0.427474 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.55579426 -515.558926451 -515.558926451 Force two-norm initial, final = 0.852989 8.74464e-05 Force max component initial, final = 0.811503 5.49823e-05 Final line search alpha, max atom move = 1 5.49823e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3462 | 0.3462 | 0.3462 | 0.0 | 80.99 Neigh | 0.032423 | 0.032423 | 0.032423 | 0.0 | 7.58 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 3.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03512 | | | 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: 19510 ave 19510 max 19510 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 : 212345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212345 -515.51207 -515.51207 435.57286 147.05103 171.22773 988.43982 -515.51207 0 212400 -515.5146 -515.5146 21.343737 22.940735 21.358951 19.731525 -515.5146 0 212500 -515.51476 -515.51476 -9.7653999 -17.630975 -3.580527 -8.0846977 -515.51476 0 212600 -515.51477 -515.51477 1.9263965 -0.95858222 5.2430016 1.4947701 -515.51477 0 212700 -515.51477 -515.51477 0.026613267 -0.01917714 -0.021000128 0.12001707 -515.51477 0 212800 -515.51477 -515.51477 0.017938986 0.023071298 0.010242738 0.020502922 -515.51477 0 212900 -515.51477 -515.51477 5.7970059e-05 0.00020386455 0.00014574769 -0.00017570206 -515.51477 0 213000 -515.51477 -515.51477 7.1377029e-05 9.8411472e-05 8.1843575e-05 3.3876038e-05 -515.51477 0 213100 -515.51477 -515.51477 1.2109474e-06 1.4780356e-06 3.627569e-07 1.7920497e-06 -515.51477 0 213200 -515.51477 -515.51477 2.2693464e-09 2.302251e-09 9.3581262e-09 -4.8523381e-09 -515.51477 0 213215 -515.51477 -515.51477 -4.2000194e-09 5.0448293e-10 5.2847501e-09 -1.8389291e-08 -515.51477 0 Loop time of 0.913957 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512068623 -515.514767999 -515.514767999 Force two-norm initial, final = 0.82551 1.66902e-11 Force max component initial, final = 0.782614 1.45598e-11 Final line search alpha, max atom move = 1 1.45598e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76179 | 0.76179 | 0.76179 | 0.0 | 83.35 Neigh | 0.044196 | 0.044196 | 0.044196 | 0.0 | 4.84 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 2.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.07986 | | | 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 = 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 : 213215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213215 -515.48528 -515.48528 310.98167 36.340321 122.79156 773.81312 -515.48528 0 213300 -515.48676 -515.48676 -3.1157442 -2.067139 -2.0806918 -5.1994018 -515.48676 0 213400 -515.48678 -515.48678 -2.1355883 -3.8772095 -3.0018475 0.47229206 -515.48678 0 213500 -515.48678 -515.48678 1.8176092 3.6261953 2.9056494 -1.079017 -515.48678 0 213600 -515.48678 -515.48678 -0.039250717 -0.013023632 0.32625305 -0.43098157 -515.48678 0 213700 -515.48678 -515.48678 0.00036916952 -0.0052852277 -0.01296484 0.019357576 -515.48678 0 213800 -515.48678 -515.48678 0.0019662018 0.0018449107 0.0022151898 0.0018385048 -515.48678 0 213900 -515.48678 -515.48678 0.0012999469 -0.00053954768 0.0015925942 0.0028467943 -515.48678 0 213957 -515.48678 -515.48678 1.9597722e-06 -4.8215563e-05 -9.1474541e-05 0.00014556942 -515.48678 0 Loop time of 0.755897 on 1 procs for 742 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485277428 -515.486783534 -515.486783534 Force two-norm initial, final = 0.63675 1.44102e-07 Force max component initial, final = 0.612907 1.15296e-07 Final line search alpha, max atom move = 1 1.15296e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63985 | 0.63985 | 0.63985 | 0.0 | 84.65 Neigh | 0.027211 | 0.027211 | 0.027211 | 0.0 | 3.60 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 2.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.11 Other | | 0.06591 | | | 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 = 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 : 213957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213957 -515.46977 -515.46977 163.75231 -91.735124 68.595827 514.39623 -515.46977 0 214000 -515.47032 -515.47032 -4.1940995 -8.0638475 1.763228 -6.2816788 -515.47032 0 214100 -515.47036 -515.47036 -0.7885682 -0.79672638 -0.87743324 -0.69154499 -515.47036 0 214200 -515.47036 -515.47036 0.14226245 0.44881211 0.48140706 -0.50343183 -515.47036 0 214300 -515.47036 -515.47036 -0.046332377 -0.14586529 -0.13739884 0.144267 -515.47036 0 214400 -515.47036 -515.47036 -0.10740132 -0.091635561 -0.1268988 -0.10366959 -515.47036 0 214500 -515.47036 -515.47036 0.0066314119 0.0052758092 0.0092758393 0.0053425873 -515.47036 0 214600 -515.47036 -515.47036 0.00065591349 -0.00098283392 -0.019786003 0.022736577 -515.47036 0 214700 -515.47036 -515.47036 -0.00056920145 -0.00072932736 -0.00062583265 -0.00035244433 -515.47036 0 214735 -515.47036 -515.47036 -1.4223071e-06 -1.7050826e-06 5.8094156e-08 -2.6199329e-06 -515.47036 0 Loop time of 0.78531 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.46977498 -515.47036007 -515.47036007 Force two-norm initial, final = 0.425506 3.78782e-09 Force max component initial, final = 0.407539 2.07557e-09 Final line search alpha, max atom move = 1 2.07557e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65986 | 0.65986 | 0.65986 | 0.0 | 84.03 Neigh | 0.033371 | 0.033371 | 0.033371 | 0.0 | 4.25 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 2.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.11 Other | | 0.06815 | | | 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 = 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 : 214735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214735 -515.4643 -515.4643 126.73903 -8.7101034 30.354773 358.57243 -515.4643 0 214800 -515.46453 -515.46453 3.5832895 0.42708443 0.24712168 10.075662 -515.46453 0 214900 -515.46453 -515.46453 0.28011344 0.34219029 1.7329241 -1.2347741 -515.46453 0 215000 -515.46453 -515.46453 0.046166003 -0.023688942 0.019163097 0.14302385 -515.46453 0 215070 -515.46453 -515.46453 -0.014875932 -0.092417632 -0.0014861568 0.049275993 -515.46453 0 Loop time of 0.303469 on 1 procs for 335 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 = -515.46430211 -515.464532551 -515.464532551 Force two-norm initial, final = 0.288511 8.68495e-05 Force max component initial, final = 0.284125 7.32383e-05 Final line search alpha, max atom move = 1 7.32383e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25795 | 0.25795 | 0.25795 | 0.0 | 85.00 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 3.74 Comm | 0.0087752 | 0.0087752 | 0.0087752 | 0.0 | 2.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.10 Other | | 0.02504 | | | 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 = 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 : 215070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215070 -515.46945 -515.46945 111.50248 82.092766 0.95921718 251.45545 -515.46945 0 215100 -515.46953 -515.46953 -7.6387152 -8.3330104 -7.7156723 -6.8674629 -515.46953 0 215200 -515.46954 -515.46954 0.080805742 0.089683607 -0.11561519 0.2683488 -515.46954 0 215300 -515.46954 -515.46954 -0.0043967092 -0.0086631955 0.000701282 -0.0052282141 -515.46954 0 215312 -515.46954 -515.46954 8.0335295e-05 -0.001766315 0.0013009301 0.00070639079 -515.46954 0 Loop time of 0.271472 on 1 procs for 242 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469454848 -515.469538714 -515.469538714 Force two-norm initial, final = 0.210731 5.00111e-06 Force max component initial, final = 0.199269 1.39982e-06 Final line search alpha, max atom move = 1 1.39982e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22596 | 0.22596 | 0.22596 | 0.0 | 83.24 Neigh | 0.013508 | 0.013508 | 0.013508 | 0.0 | 4.98 Comm | 0.0080557 | 0.0080557 | 0.0080557 | 0.0 | 2.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.11 Other | | 0.02359 | | | 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 = 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 : 215312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215312 -515.48494 -515.48494 95.020235 168.91268 -25.448756 141.59678 -515.48494 0 215400 -515.485 -515.485 -3.7092163 -3.1308817 -4.3127141 -3.684053 -515.485 0 215500 -515.485 -515.485 -1.8312866 -0.19701878 -1.7895133 -3.5073278 -515.485 0 215600 -515.485 -515.485 -0.68666697 -0.8800827 -0.8785213 -0.3013969 -515.485 0 215700 -515.485 -515.485 -0.91028024 -1.4512079 -0.59679016 -0.68284262 -515.485 0 215800 -515.485 -515.485 -0.0372128 0.033316592 -0.10369149 -0.041263503 -515.485 0 215853 -515.485 -515.485 0.095235262 0.048955704 0.10989692 0.12685316 -515.485 0 Loop time of 0.529368 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484938597 -515.485000398 -515.485000398 Force two-norm initial, final = 0.180525 0.000140798 Force max component initial, final = 0.133868 0.000100536 Final line search alpha, max atom move = 1 0.000100536 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46077 | 0.46077 | 0.46077 | 0.0 | 87.04 Neigh | 0.0066237 | 0.0066237 | 0.0066237 | 0.0 | 1.25 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 2.78 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.11 Other | | 0.04655 | | | 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 = 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 : 215853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215853 -515.51035 -515.51035 4.1678023 100.58083 -55.063422 -33.014 -515.51035 0 215900 -515.51057 -515.51057 0.33088392 -0.087163899 0.0056799094 1.0741358 -515.51057 0 216000 -515.51057 -515.51057 0.3600376 0.22120426 0.46520116 0.39370737 -515.51057 0 216100 -515.51057 -515.51057 -0.26458619 -0.42220727 -0.14565321 -0.22589808 -515.51057 0 216200 -515.51057 -515.51057 -0.00072219277 -0.00015520361 -0.0064418177 0.004430443 -515.51057 0 216300 -515.51057 -515.51057 -1.261331e-06 -1.0424339e-06 -1.0582963e-06 -1.6832629e-06 -515.51057 0 Loop time of 0.437322 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510352427 -515.510570762 -515.510570762 Force two-norm initial, final = 0.124454 2.67444e-09 Force max component initial, final = 0.0797171 1.3341e-09 Final line search alpha, max atom move = 1 1.3341e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37813 | 0.37813 | 0.37813 | 0.0 | 86.47 Neigh | 0.0074072 | 0.0074072 | 0.0074072 | 0.0 | 1.69 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.039 | | | 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 = 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 : 216300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216300 -515.54823 -515.54823 -150.96338 -91.118818 -86.279912 -275.4914 -515.54823 0 216400 -515.54897 -515.54897 -6.8296085 -10.005194 -4.4298166 -6.0538151 -515.54897 0 216500 -515.54897 -515.54897 -0.3464283 0.43686844 -0.5645619 -0.91159144 -515.54897 0 216600 -515.54897 -515.54897 0.092139171 -0.064927916 -0.43340124 0.77474666 -515.54897 0 216700 -515.54897 -515.54897 -0.012665692 -0.0068344246 -0.017932386 -0.013230265 -515.54897 0 216800 -515.54897 -515.54897 -5.4556925e-06 -5.1360744e-05 -1.193788e-05 4.6931546e-05 -515.54897 0 216900 -515.54897 -515.54897 -1.3676189e-07 -1.3740876e-07 -1.8423062e-07 -8.8646277e-08 -515.54897 0 216904 -515.54897 -515.54897 2.3154402e-08 8.7425297e-08 -6.0090956e-08 4.2128866e-08 -515.54897 0 Loop time of 0.640539 on 1 procs for 604 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 = -515.548234776 -515.548970756 -515.548970756 Force two-norm initial, final = 0.27297 9.16536e-11 Force max component initial, final = 0.21834 6.92819e-11 Final line search alpha, max atom move = 1 6.92819e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 84.96 Neigh | 0.019119 | 0.019119 | 0.019119 | 0.0 | 2.98 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.11 Other | | 0.05774 | | | 9.01 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: 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 = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216904 -515.59852 -515.59852 -180.75175 1.7314171 -100.91982 -443.06686 -515.59852 0 217000 -515.59967 -515.59967 0.64119977 10.804598 -2.6507544 -6.2302441 -515.59967 0 217100 -515.59967 -515.59967 -0.45961771 -0.65207793 -0.9571004 0.2303252 -515.59967 0 217200 -515.59967 -515.59967 -0.42773187 -0.34992129 0.086925197 -1.0201995 -515.59967 0 217300 -515.59967 -515.59967 -0.022982676 -0.032296719 0.039278005 -0.075929314 -515.59967 0 217336 -515.59967 -515.59967 -0.0013147067 0.0022945797 -0.0035041989 -0.0027345008 -515.59967 0 Loop time of 0.456388 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598522846 -515.59967301 -515.59967301 Force two-norm initial, final = 0.391481 8.05615e-06 Force max component initial, final = 0.351102 2.7764e-06 Final line search alpha, max atom move = 1 2.7764e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37853 | 0.37853 | 0.37853 | 0.0 | 82.94 Neigh | 0.024095 | 0.024095 | 0.024095 | 0.0 | 5.28 Comm | 0.013611 | 0.013611 | 0.013611 | 0.0 | 2.98 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.0396 | | | 8.68 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 = 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 : 217336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217336 -515.65685 -515.65685 -243.11134 10.688808 -135.54665 -604.47619 -515.65685 0 217400 -515.65841 -515.65841 -51.823033 -80.886205 39.821624 -114.40452 -515.65841 0 217500 -515.65847 -515.65847 -4.6393158 4.0223448 -8.7061425 -9.2341497 -515.65847 0 217600 -515.65847 -515.65847 -0.0092941363 -0.096920904 0.01411133 0.054927165 -515.65847 0 217653 -515.65847 -515.65847 -0.013330329 -0.019990114 -0.021220438 0.0012195668 -515.65847 0 Loop time of 0.350088 on 1 procs for 317 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 = -515.656851465 -515.658470465 -515.658470465 Force two-norm initial, final = 0.520482 2.37399e-05 Force max component initial, final = 0.478929 1.68097e-05 Final line search alpha, max atom move = 1 1.68097e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27929 | 0.27929 | 0.27929 | 0.0 | 79.78 Neigh | 0.03042 | 0.03042 | 0.03042 | 0.0 | 8.69 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 3.09 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.09 Other | | 0.02918 | | | 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 = 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 : 217653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217653 -515.72059 -515.72059 -277.45269 8.5595551 -159.39608 -681.52154 -515.72059 0 217700 -515.72233 -515.72233 -37.955706 1.1850319 -101.59189 -13.46026 -515.72233 0 217800 -515.72241 -515.72241 -1.1883488 -7.7801859 -3.6349752 7.8501147 -515.72241 0 217900 -515.72241 -515.72241 0.24062835 0.24186413 -0.052758837 0.53277976 -515.72241 0 218000 -515.72241 -515.72241 0.073657797 0.13101302 0.091008836 -0.0010484681 -515.72241 0 218032 -515.72241 -515.72241 0.0039879875 0.016288584 -0.013370141 0.0090455197 -515.72241 0 Loop time of 0.39193 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720594799 -515.722409639 -515.722409639 Force two-norm initial, final = 0.582325 1.83691e-05 Force max component initial, final = 0.539857 1.28991e-05 Final line search alpha, max atom move = 1 1.28991e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3218 | 0.3218 | 0.3218 | 0.0 | 82.11 Neigh | 0.024911 | 0.024911 | 0.024911 | 0.0 | 6.36 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 2.99 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.10 Other | | 0.03304 | | | 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 = 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 : 218032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218032 -515.78296 -515.78296 -173.15682 186.25411 -131.14801 -574.57654 -515.78296 0 218100 -515.7842 -515.7842 -6.2855287 -5.2337554 -17.070968 3.4481375 -515.7842 0 218200 -515.78423 -515.78423 0.95678184 -0.63698932 0.6537023 2.8536325 -515.78423 0 218300 -515.78423 -515.78423 0.57065066 0.76622273 -0.17016357 1.1158928 -515.78423 0 218400 -515.78423 -515.78423 0.0084313764 0.13277489 0.022583511 -0.13006427 -515.78423 0 218500 -515.78423 -515.78423 -0.0011544057 0.0075263293 -0.020669113 0.0096795664 -515.78423 0 218503 -515.78423 -515.78423 0.00048330743 -0.0032021196 0.00083453355 0.0038175084 -515.78423 0 Loop time of 0.508787 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.782964694 -515.784230154 -515.784230154 Force two-norm initial, final = 0.511043 4.51804e-06 Force max component initial, final = 0.455035 3.02348e-06 Final line search alpha, max atom move = 1 3.02348e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41601 | 0.41601 | 0.41601 | 0.0 | 81.77 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 6.71 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 3.01 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.10 Other | | 0.04275 | | | 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 = 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 : 218503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218503 -515.83356 -515.83356 -43.583959 335.69073 -98.810518 -367.63209 -515.83356 0 218600 -515.83411 -515.83411 -1.7579725 0.36527109 2.4996751 -8.1388637 -515.83411 0 218700 -515.83411 -515.83411 1.2401205 1.8770704 1.0603815 0.78290949 -515.83411 0 218800 -515.83411 -515.83411 1.1535832 1.0497316 1.6315227 0.77949538 -515.83411 0 218900 -515.83411 -515.83411 0.014511857 0.01074027 0.020713852 0.012081449 -515.83411 0 219000 -515.83411 -515.83411 2.3664103e-05 4.5702701e-05 0.0002734824 -0.00024819279 -515.83411 0 219100 -515.83411 -515.83411 -8.244651e-09 4.7027711e-07 1.1885576e-07 -6.1386683e-07 -515.83411 0 219115 -515.83411 -515.83411 2.882915e-08 1.0296892e-06 -1.3883488e-07 -8.0436691e-07 -515.83411 0 Loop time of 0.624145 on 1 procs for 612 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 = -515.833556768 -515.834106426 -515.834106426 Force two-norm initial, final = 0.413096 1.0444e-09 Force max component initial, final = 0.2911 8.15142e-10 Final line search alpha, max atom move = 1 8.15142e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53212 | 0.53212 | 0.53212 | 0.0 | 85.26 Neigh | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.27 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 3.08 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.11 Other | | 0.05161 | | | 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: 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 : 219115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219115 -515.8632 -515.8632 -0.11800279 332.44371 -111.08828 -221.70944 -515.8632 0 219200 -515.86336 -515.86336 -2.7301501 -5.7456376 8.960144 -11.404957 -515.86336 0 219300 -515.86337 -515.86337 0.37398929 0.64246086 0.15953708 0.31996994 -515.86337 0 219400 -515.86337 -515.86337 0.14118614 0.24754674 -0.23243464 0.40844633 -515.86337 0 219500 -515.86337 -515.86337 0.0051162479 0.014815634 0.034150927 -0.033617817 -515.86337 0 219600 -515.86337 -515.86337 8.0572134e-07 -4.1546861e-07 3.1529414e-07 2.5173385e-06 -515.86337 0 219654 -515.86337 -515.86337 1.1580447e-07 2.9358462e-06 2.3290287e-06 -4.9174615e-06 -515.86337 0 Loop time of 0.537925 on 1 procs for 539 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 = -515.863199444 -515.863370277 -515.863370277 Force two-norm initial, final = 0.331275 5.04624e-09 Force max component initial, final = 0.263221 3.89386e-09 Final line search alpha, max atom move = 1 3.89386e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 83.49 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 5.18 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 2.92 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.04455 | | | 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: 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 = 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 : 219654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219654 -515.86553 -515.86553 -55.305053 178.80817 -174.3584 -170.36493 -515.86553 0 219700 -515.86558 -515.86558 1.7438883 21.568637 -18.865304 2.5283317 -515.86558 0 219800 -515.86558 -515.86558 -0.1143854 -0.61481859 0.24236581 0.029296568 -515.86558 0 219900 -515.86558 -515.86558 0.0023461215 0.0068589687 -0.0033041455 0.0034835414 -515.86558 0 220000 -515.86558 -515.86558 0.00037542347 0.0012222344 0.00072458786 -0.00082055181 -515.86558 0 220100 -515.86558 -515.86558 -2.7165315e-08 4.3332041e-08 -6.6917851e-08 -5.7910134e-08 -515.86558 0 220172 -515.86558 -515.86558 -2.7371739e-08 -4.7428927e-08 -3.3672338e-08 -1.0139504e-09 -515.86558 0 Loop time of 0.493157 on 1 procs for 518 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 = -515.865528893 -515.865584415 -515.865584415 Force two-norm initial, final = 0.239993 4.92757e-11 Force max component initial, final = 0.141572 3.75463e-11 Final line search alpha, max atom move = 1 3.75463e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42842 | 0.42842 | 0.42842 | 0.0 | 86.87 Neigh | 0.010066 | 0.010066 | 0.010066 | 0.0 | 2.04 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.04062 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 220172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220172 -515.83675 -515.83675 -39.768864 55.95485 -175.30976 0.048314967 -515.83675 0 220200 -515.83692 -515.83692 -13.929782 -34.321007 -3.1643235 -4.304016 -515.83692 0 220300 -515.83692 -515.83692 -0.0051355321 -0.010740895 -0.018909257 0.014243556 -515.83692 0 220308 -515.83692 -515.83692 -0.08799704 -0.093767129 -0.095018358 -0.075205632 -515.83692 0 Loop time of 0.123102 on 1 procs for 136 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 = -515.836748236 -515.836920612 -515.836920612 Force two-norm initial, final = 0.163506 0.000125361 Force max component initial, final = 0.138796 7.5232e-05 Final line search alpha, max atom move = 1 7.5232e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10511 | 0.10511 | 0.10511 | 0.0 | 85.38 Neigh | 0.0038998 | 0.0038998 | 0.0038998 | 0.0 | 3.17 Comm | 0.003597 | 0.003597 | 0.003597 | 0.0 | 2.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.10 Other | | 0.01034 | | | 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: 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 : 220308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220308 -515.77718 -515.77718 55.769225 -5.758575 -116.40424 289.47049 -515.77718 0 220400 -515.7781 -515.7781 7.3297127 -5.3283826 -8.4176816 35.735202 -515.7781 0 220500 -515.77811 -515.77811 -0.14065181 -1.1535221 0.3927461 0.33882059 -515.77811 0 220600 -515.77811 -515.77811 -0.05613955 -0.067715679 -0.09522676 -0.0054762113 -515.77811 0 220690 -515.77811 -515.77811 0.0015338729 0.064281424 -0.022885362 -0.036794443 -515.77811 0 Loop time of 0.408219 on 1 procs for 382 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 = -515.777181741 -515.778111337 -515.778111337 Force two-norm initial, final = 0.289223 6.1647e-05 Force max component initial, final = 0.229178 5.08988e-05 Final line search alpha, max atom move = 1 5.08988e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33182 | 0.33182 | 0.33182 | 0.0 | 81.29 Neigh | 0.023844 | 0.023844 | 0.023844 | 0.0 | 5.84 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.13 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.10 Other | | 0.03929 | | | 9.63 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: 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 : 220690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220690 -515.69194 -515.69194 177.77532 -24.618406 -36.863067 594.80744 -515.69194 0 220700 -515.69375 -515.69375 -53.134649 -36.46636 -39.097981 -83.839606 -515.69375 0 220800 -515.69418 -515.69418 2.0797615 -1.1959424 7.1972741 0.23795275 -515.69418 0 220900 -515.69419 -515.69419 -2.1400891 -3.1207146 0.48437148 -3.7839242 -515.69419 0 221000 -515.69419 -515.69419 -0.5262648 -0.34482861 -0.57466159 -0.6593042 -515.69419 0 221015 -515.69419 -515.69419 -0.0043018062 -0.0086572197 0.010085309 -0.014333508 -515.69419 0 Loop time of 0.307711 on 1 procs for 325 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69193909 -515.694186229 -515.694186229 Force two-norm initial, final = 0.522151 2.6215e-05 Force max component initial, final = 0.470963 1.13483e-05 Final line search alpha, max atom move = 1 1.13483e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24842 | 0.24842 | 0.24842 | 0.0 | 80.73 Neigh | 0.025515 | 0.025515 | 0.025515 | 0.0 | 8.29 Comm | 0.00948 | 0.00948 | 0.00948 | 0.0 | 3.08 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.09 Other | | 0.02395 | | | 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: 19518 ave 19518 max 19518 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 : 221015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221015 -515.58972 -515.58972 294.06227 -0.55120468 40.972105 841.76591 -515.58972 0 221100 -515.59337 -515.59337 -2.7785478 -7.1816608 14.58168 -15.735663 -515.59337 0 221200 -515.59339 -515.59339 -0.5033867 -0.50878296 -0.63586415 -0.36551298 -515.59339 0 221300 -515.5934 -515.5934 1.184719 1.1260007 1.3226044 1.1055518 -515.5934 0 221400 -515.5934 -515.5934 -0.029894272 -0.0091079393 -0.0012984454 -0.079276431 -515.5934 0 221457 -515.5934 -515.5934 1.1091106e-05 6.8277512e-05 -4.7895336e-05 1.2891142e-05 -515.5934 0 Loop time of 0.426763 on 1 procs for 442 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 = -515.589717523 -515.593395135 -515.593395135 Force two-norm initial, final = 0.723874 7.42817e-08 Force max component initial, final = 0.666629 5.40908e-08 Final line search alpha, max atom move = 1 5.40908e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34835 | 0.34835 | 0.34835 | 0.0 | 81.63 Neigh | 0.030869 | 0.030869 | 0.030869 | 0.0 | 7.23 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.04 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Other | | 0.03407 | | | 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 = 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 : 221457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221457 -515.4803 -515.4803 362.39996 9.2544015 87.475636 990.46986 -515.4803 0 221500 -515.48477 -515.48477 -55.281363 -30.487677 -40.495088 -94.861323 -515.48477 0 221600 -515.48497 -515.48497 -4.4119181 -9.3751734 -1.9498543 -1.9107266 -515.48497 0 221700 -515.48497 -515.48497 -1.7187236 -9.9412207 -1.649656 6.4347059 -515.48497 0 221800 -515.48498 -515.48498 2.2005559 1.6556955 1.3896224 3.5563499 -515.48498 0 221900 -515.48498 -515.48498 0.017350767 0.0094173669 0.14762167 -0.10498673 -515.48498 0 222000 -515.48498 -515.48498 -0.0020920246 -0.036074133 0.078356387 -0.048558328 -515.48498 0 222033 -515.48498 -515.48498 -0.00015324129 -0.00030235249 -0.0093883939 0.0092310225 -515.48498 0 Loop time of 0.530045 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480304286 -515.484975842 -515.484975842 Force two-norm initial, final = 0.847632 1.48894e-05 Force max component initial, final = 0.784612 7.43944e-06 Final line search alpha, max atom move = 1 7.43944e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43449 | 0.43449 | 0.43449 | 0.0 | 81.97 Neigh | 0.037489 | 0.037489 | 0.037489 | 0.0 | 7.07 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.04137 | | | 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: 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 = 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 : 222033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222033 -515.3703 -515.3703 313.65911 -138.74033 64.798377 1014.9193 -515.3703 0 222100 -515.37483 -515.37483 27.724539 -28.015169 67.395195 43.79359 -515.37483 0 222200 -515.37496 -515.37496 -7.2518291 -5.6822812 -1.1147613 -14.958445 -515.37496 0 222300 -515.37497 -515.37497 0.69193799 -0.35824698 1.1956701 1.2383909 -515.37497 0 222400 -515.37497 -515.37497 0.49607119 0.78350736 0.24837011 0.45633611 -515.37497 0 222500 -515.37497 -515.37497 -0.085872702 -0.10229474 -0.080350648 -0.074972718 -515.37497 0 222600 -515.37497 -515.37497 -0.00023379418 0.0007866317 9.8573962e-05 -0.0015865882 -515.37497 0 222645 -515.37497 -515.37497 0.0003473351 -0.00060033109 0.0053291572 -0.0036868208 -515.37497 0 Loop time of 0.616569 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370302646 -515.374966931 -515.374966931 Force two-norm initial, final = 0.870197 5.28442e-06 Force max component initial, final = 0.804249 4.22416e-06 Final line search alpha, max atom move = 1 4.22416e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50912 | 0.50912 | 0.50912 | 0.0 | 82.57 Neigh | 0.041119 | 0.041119 | 0.041119 | 0.0 | 6.67 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 2.92 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.04757 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 222645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222645 -515.26154 -515.26154 269.58311 -234.56978 44.741287 998.57782 -515.26154 0 222700 -515.26584 -515.26584 -92.559757 -188.37758 -44.685481 -44.61621 -515.26584 0 222800 -515.26592 -515.26592 0.76656239 0.3077222 1.5059087 0.48605627 -515.26592 0 222900 -515.26592 -515.26592 0.048698955 -3.6817176 0.33597263 3.4918418 -515.26592 0 223000 -515.26592 -515.26592 0.26652876 0.27178045 0.36746547 0.16034037 -515.26592 0 223068 -515.26592 -515.26592 -0.011361196 -0.0092675008 -0.0159527 -0.0088633878 -515.26592 0 Loop time of 0.389623 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261539667 -515.265917571 -515.265917571 Force two-norm initial, final = 0.865253 1.69887e-05 Force max component initial, final = 0.791545 1.26487e-05 Final line search alpha, max atom move = 1 1.26487e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32175 | 0.32175 | 0.32175 | 0.0 | 82.58 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 6.32 Comm | 0.011675 | 0.011675 | 0.011675 | 0.0 | 3.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.10 Other | | 0.03112 | | | 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 = 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 : 223068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223068 -515.15918 -515.15918 309.77478 -132.68821 66.250297 995.76226 -515.15918 0 223100 -515.16302 -515.16302 -77.648709 -47.058251 -119.69647 -66.191411 -515.16302 0 223200 -515.16341 -515.16341 -0.43951589 1.9958794 -0.83449379 -2.4799333 -515.16341 0 223300 -515.16341 -515.16341 0.10739642 0.56499498 -1.2163703 0.9735646 -515.16341 0 223400 -515.16341 -515.16341 0.28739261 -0.57655419 -0.29644994 1.735182 -515.16341 0 223500 -515.16341 -515.16341 0.7962539 0.49974958 0.92292361 0.9660885 -515.16341 0 223577 -515.16341 -515.16341 -0.0038442561 -0.0082937024 -0.0054548024 0.0022157364 -515.16341 0 Loop time of 0.485255 on 1 procs for 509 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 = -515.159184046 -515.16341207 -515.16341207 Force two-norm initial, final = 0.846197 1.38777e-05 Force max component initial, final = 0.789549 6.57894e-06 Final line search alpha, max atom move = 1 6.57894e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39723 | 0.39723 | 0.39723 | 0.0 | 81.86 Neigh | 0.033058 | 0.033058 | 0.033058 | 0.0 | 6.81 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 3.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.11 Other | | 0.03948 | | | 8.14 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: 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 = 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 : 223577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223577 -515.06998 -515.06998 366.46215 42.935497 85.849971 970.60097 -515.06998 0 223600 -515.07325 -515.07325 -205.18829 -318.24064 -127.30053 -170.02368 -515.07325 0 223700 -515.07393 -515.07393 -7.7174915 3.1799597 -13.459303 -12.873131 -515.07393 0 223800 -515.07394 -515.07394 -3.3018341 -7.0595749 0.41165685 -3.2575842 -515.07394 0 223900 -515.07394 -515.07394 0.22331364 0.51013348 -0.93170388 1.0915113 -515.07394 0 224000 -515.07394 -515.07394 -0.43769185 -0.048383581 -0.71534201 -0.54934996 -515.07394 0 224100 -515.07394 -515.07394 -0.29113329 -0.077024941 -0.32739944 -0.46897547 -515.07394 0 224200 -515.07394 -515.07394 -0.20562472 -0.059515956 -0.19771412 -0.35964407 -515.07394 0 224300 -515.07394 -515.07394 0.0036228644 -0.004699244 -0.01741558 0.032983417 -515.07394 0 224400 -515.07394 -515.07394 -2.5690722e-05 -0.00037198127 -0.00017912473 0.00047403384 -515.07394 0 224442 -515.07394 -515.07394 -0.00053856518 -0.00074807056 0.00045827779 -0.0013259028 -515.07394 0 Loop time of 0.806186 on 1 procs for 865 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069981153 -515.073936602 -515.073936602 Force two-norm initial, final = 0.816367 1.27093e-06 Force max component initial, final = 0.769861 1.05167e-06 Final line search alpha, max atom move = 1 1.05167e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68079 | 0.68079 | 0.68079 | 0.0 | 84.45 Neigh | 0.033962 | 0.033962 | 0.033962 | 0.0 | 4.21 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 2.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.06679 | | | 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: 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 = 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 : 224442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224442 -515.00001 -515.00001 416.91841 240.1809 92.499968 918.07437 -515.00001 0 224500 -515.00337 -515.00337 19.425606 20.640265 16.58486 21.051693 -515.00337 0 224600 -515.00354 -515.00354 -0.89063573 -1.0751201 -0.48432102 -1.1124661 -515.00354 0 224700 -515.00354 -515.00354 3.0992924 3.4522968 3.6884633 2.1571171 -515.00354 0 224800 -515.00354 -515.00354 0.030641445 -0.47071272 0.0029861902 0.55965086 -515.00354 0 224900 -515.00354 -515.00354 -0.19020595 -0.46285679 -0.30303118 0.19527014 -515.00354 0 224956 -515.00354 -515.00354 -0.00015396832 0.00046435641 0.00076086766 -0.001687129 -515.00354 0 Loop time of 0.509928 on 1 procs for 514 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 = -515.000007564 -515.00353823 -515.00353823 Force two-norm initial, final = 0.791359 2.88005e-06 Force max component initial, final = 0.728487 1.33879e-06 Final line search alpha, max atom move = 1 1.33879e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41924 | 0.41924 | 0.41924 | 0.0 | 82.21 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 6.33 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 3.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04245 | | | 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: 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 : 224956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224956 -514.95265 -514.95265 345.46392 209.39261 62.505023 764.49411 -514.95265 0 225000 -514.95474 -514.95474 -56.445833 -47.292762 10.387714 -132.43245 -514.95474 0 225100 -514.95503 -514.95503 5.105497 4.397871 8.4306456 2.4879746 -514.95503 0 225200 -514.95504 -514.95504 -2.000401 -2.7888398 0.86266991 -4.0750331 -514.95504 0 225300 -514.95504 -514.95504 -0.86954704 -1.4027627 -0.60482424 -0.60105422 -514.95504 0 225400 -514.95504 -514.95504 -0.051879935 0.039876746 -0.092866955 -0.10264959 -514.95504 0 225462 -514.95504 -514.95504 0.0006164795 -8.2581318e-05 0.00099702677 0.00093499306 -514.95504 0 Loop time of 0.544831 on 1 procs for 506 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 = -514.952649125 -514.955036291 -514.955036291 Force two-norm initial, final = 0.655689 3.36189e-06 Force max component initial, final = 0.606896 7.91834e-07 Final line search alpha, max atom move = 1 7.91834e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44064 | 0.44064 | 0.44064 | 0.0 | 80.88 Neigh | 0.047633 | 0.047633 | 0.047633 | 0.0 | 8.74 Comm | 0.015655 | 0.015655 | 0.015655 | 0.0 | 2.87 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.09 Other | | 0.0403 | | | 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: 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 = 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 : 225462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225462 -514.9236 -514.9236 163.58695 -53.60323 17.626297 526.73779 -514.9236 0 225500 -514.92449 -514.92449 -18.573422 -34.360832 -1.0021584 -20.357275 -514.92449 0 225600 -514.92462 -514.92462 3.8108783 -3.5414052 17.294699 -2.320659 -514.92462 0 225700 -514.92463 -514.92463 -0.049296007 -1.8428289 1.5789538 0.1159871 -514.92463 0 225800 -514.92463 -514.92463 0.029560012 -0.54272849 0.85155399 -0.22014547 -514.92463 0 225900 -514.92463 -514.92463 -0.00905869 0.0497478 -0.073593567 -0.0033303033 -514.92463 0 225989 -514.92463 -514.92463 0.00042011586 0.0005904005 0.00070763619 -3.7689116e-05 -514.92463 0 Loop time of 0.56404 on 1 procs for 527 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 = -514.923597844 -514.924628676 -514.924628676 Force two-norm initial, final = 0.433577 7.37897e-07 Force max component initial, final = 0.418319 5.62123e-07 Final line search alpha, max atom move = 1 5.62123e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46702 | 0.46702 | 0.46702 | 0.0 | 82.80 Neigh | 0.035383 | 0.035383 | 0.035383 | 0.0 | 6.27 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.09 Other | | 0.0444 | | | 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 = 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 : 225989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225989 -514.90995 -514.90995 112.36085 -27.176628 -3.8441658 368.10336 -514.90995 0 226000 -514.91019 -514.91019 2.2525616 1.4291685 10.059796 -4.7312795 -514.91019 0 226100 -514.91037 -514.91037 1.1470305 2.5472519 -2.5150944 3.4089338 -514.91037 0 226200 -514.91037 -514.91037 0.17836021 1.0446448 0.00043613722 -0.51000033 -514.91037 0 226300 -514.91037 -514.91037 -0.02036693 0.0067832635 -0.080195304 0.012311252 -514.91037 0 226400 -514.91037 -514.91037 0.077869672 0.14560936 0.042528936 0.045470718 -514.91037 0 226444 -514.91037 -514.91037 9.5973359e-06 2.5040508e-05 0.00039611123 -0.00039235973 -514.91037 0 Loop time of 0.470661 on 1 procs for 455 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909950022 -514.910367792 -514.910367792 Force two-norm initial, final = 0.298861 6.76611e-07 Force max component initial, final = 0.292407 3.14711e-07 Final line search alpha, max atom move = 1 3.14711e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38738 | 0.38738 | 0.38738 | 0.0 | 82.31 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 6.25 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 2.98 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.03922 | | | 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: 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 = 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 : 226444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226444 -514.91235 -514.91235 72.37975 38.818291 -3.1993724 181.52033 -514.91235 0 226500 -514.91241 -514.91241 -4.3511594 -1.5332523 5.4604179 -16.980644 -514.91241 0 226600 -514.91242 -514.91242 0.20645365 -0.020185497 0.25541696 0.38412948 -514.91242 0 226700 -514.91242 -514.91242 0.046523495 0.15100338 -0.051391156 0.039958264 -514.91242 0 226800 -514.91242 -514.91242 -0.0041164517 0.14970498 -0.18942764 0.027373304 -514.91242 0 226847 -514.91242 -514.91242 -0.097727919 -0.086161672 -0.085208272 -0.12181381 -514.91242 0 Loop time of 0.401191 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.91235241 -514.912416922 -514.912416922 Force two-norm initial, final = 0.148424 0.000136676 Force max component initial, final = 0.144216 9.67792e-05 Final line search alpha, max atom move = 1 9.67792e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33662 | 0.33662 | 0.33662 | 0.0 | 83.91 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 4.48 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03422 | | | 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 = 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 : 226847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226847 -514.93001 -514.93001 5.1172901 90.21784 -9.8438683 -65.022102 -514.93001 0 226900 -514.93007 -514.93007 -9.8008581 -16.395071 6.174004 -19.181507 -514.93007 0 227000 -514.93007 -514.93007 0.081732424 0.060530949 0.21660986 -0.03194354 -514.93007 0 227100 -514.93007 -514.93007 -0.15471978 -0.23072897 -0.10439024 -0.12904012 -514.93007 0 227158 -514.93007 -514.93007 0.019361456 0.055800876 0.095703467 -0.093419974 -514.93007 0 Loop time of 0.303332 on 1 procs for 311 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930008074 -514.930073479 -514.930073479 Force two-norm initial, final = 0.0958859 0.000125621 Force max component initial, final = 0.0716828 7.60406e-05 Final line search alpha, max atom move = 1 7.60406e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26376 | 0.26376 | 0.26376 | 0.0 | 86.95 Neigh | 0.003418 | 0.003418 | 0.003418 | 0.0 | 1.13 Comm | 0.0085754 | 0.0085754 | 0.0085754 | 0.0 | 2.83 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.10 Other | | 0.0272 | | | 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 = 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 : 227158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227158 -514.96146 -514.96146 -103.86806 96.974606 -49.316604 -359.26218 -514.96146 0 227200 -514.96199 -514.96199 -10.736238 -26.163809 -14.152496 8.1075908 -514.96199 0 227300 -514.96203 -514.96203 -5.2471134 -5.4715154 -3.7674867 -6.5023382 -514.96203 0 227400 -514.96203 -514.96203 0.12790095 0.16724693 0.038765746 0.17769017 -514.96203 0 227500 -514.96203 -514.96203 0.016055016 0.021881708 0.011341365 0.014941974 -514.96203 0 227518 -514.96203 -514.96203 -8.6831936e-05 0.0003632919 -0.0004842756 -0.00013951211 -514.96203 0 Loop time of 0.398462 on 1 procs for 360 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 = -514.961460056 -514.962032108 -514.962032108 Force two-norm initial, final = 0.311205 2.56909e-06 Force max component initial, final = 0.285445 7.22483e-07 Final line search alpha, max atom move = 1 7.22483e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33121 | 0.33121 | 0.33121 | 0.0 | 83.12 Neigh | 0.022513 | 0.022513 | 0.022513 | 0.0 | 5.65 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 2.87 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.09 Other | | 0.03284 | | | 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: 19494 ave 19494 max 19494 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 : 227518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227518 -515.00727 -515.00727 -329.12768 -155.75459 -108.03865 -723.5898 -515.00727 0 227600 -515.00926 -515.00926 -2.6858194 -4.1374564 22.363679 -26.283681 -515.00926 0 227700 -515.0093 -515.0093 -0.1485547 0.75673125 -1.6570759 0.45468055 -515.0093 0 227800 -515.0093 -515.0093 -0.13935233 -0.1230113 -0.16423617 -0.13080952 -515.0093 0 227900 -515.0093 -515.0093 0.082247719 0.54471522 -0.10684833 -0.19112373 -515.0093 0 227920 -515.0093 -515.0093 0.0063773548 0.012431112 -0.0099813989 0.016682351 -515.0093 0 Loop time of 0.413611 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00726882 -515.009302379 -515.009302379 Force two-norm initial, final = 0.615875 3.58772e-05 Force max component initial, final = 0.574831 1.32523e-05 Final line search alpha, max atom move = 1 1.32523e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32596 | 0.32596 | 0.32596 | 0.0 | 78.81 Neigh | 0.0402 | 0.0402 | 0.0402 | 0.0 | 9.72 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.22 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.03367 | | | 8.14 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 = 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 : 227920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227920 -515.07281 -515.07281 -472.72859 -292.46529 -127.99796 -997.72253 -515.07281 0 228000 -515.07653 -515.07653 -30.716545 40.60903 -76.871099 -55.887565 -515.07653 0 228100 -515.07662 -515.07662 -12.890848 -16.960573 0.77992985 -22.491902 -515.07662 0 228200 -515.07663 -515.07663 2.4427866 1.8178048 4.8405802 0.66997498 -515.07663 0 228300 -515.07664 -515.07664 0.024456686 0.010240409 -0.014881623 0.078011271 -515.07664 0 228400 -515.07664 -515.07664 -0.0012785307 -0.018269154 -0.049264058 0.06369762 -515.07664 0 228500 -515.07664 -515.07664 -0.00020836331 0.0044601946 -0.0036089566 -0.0014763279 -515.07664 0 228600 -515.07664 -515.07664 0.00023484389 0.0002790123 0.00027361946 0.00015189991 -515.07664 0 228677 -515.07664 -515.07664 -9.1258647e-06 -2.0248348e-05 -1.9579023e-05 1.2449777e-05 -515.07664 0 Loop time of 0.760436 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072811519 -515.076635197 -515.076635197 Force two-norm initial, final = 0.861038 3.41415e-08 Force max component initial, final = 0.792332 1.60734e-08 Final line search alpha, max atom move = 1 1.60734e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62568 | 0.62568 | 0.62568 | 0.0 | 82.28 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 5.98 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 3.05 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06524 | | | 8.58 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 = 97 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 : 228677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228677 -515.15834 -515.15834 -452.93242 -129.73898 -112.50966 -1116.5486 -515.15834 0 228700 -515.16223 -515.16223 -89.631557 306.824 -253.54315 -322.17552 -515.16223 0 228800 -515.16308 -515.16308 30.103514 37.753862 42.5674 9.9892807 -515.16308 0 228900 -515.1631 -515.1631 -0.72919639 -1.1890315 0.17026681 -1.1688244 -515.1631 0 229000 -515.1631 -515.1631 -0.048267299 -0.11062468 0.41449362 -0.44867083 -515.1631 0 229100 -515.1631 -515.1631 -0.01999804 -0.039158762 -0.045021688 0.02418633 -515.1631 0 229121 -515.1631 -515.1631 0.0063660364 -0.037746408 0.076572568 -0.019728051 -515.1631 0 Loop time of 0.474528 on 1 procs for 444 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 = -515.158335536 -515.16310254 -515.16310254 Force two-norm initial, final = 0.931536 7.60134e-05 Force max component initial, final = 0.88627 6.07512e-05 Final line search alpha, max atom move = 1 6.07512e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3718 | 0.3718 | 0.3718 | 0.0 | 78.35 Neigh | 0.048691 | 0.048691 | 0.048691 | 0.0 | 10.26 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.03819 | | | 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 = 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 : 229121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229121 -515.25826 -515.25826 -406.53858 46.955185 -90.519129 -1176.0518 -515.25826 0 229200 -515.26346 -515.26346 -39.091973 -53.988959 -49.611368 -13.675592 -515.26346 0 229300 -515.26354 -515.26354 -1.2891556 -0.20512143 0.98209329 -4.6444385 -515.26354 0 229400 -515.26355 -515.26355 -0.47824254 -1.7494292 -0.22583144 0.54053298 -515.26355 0 229500 -515.26355 -515.26355 0.19441273 0.58004714 -0.42358024 0.4267713 -515.26355 0 229600 -515.26355 -515.26355 -0.11216171 0.44041093 -0.27191988 -0.50497617 -515.26355 0 229700 -515.26355 -515.26355 0.01255983 0.027490258 0.25806095 -0.24787172 -515.26355 0 229800 -515.26355 -515.26355 0.01005069 -0.0054701649 0.032221293 0.0034009428 -515.26355 0 229900 -515.26355 -515.26355 -8.317229e-05 0.0038620249 0.0035573551 -0.0076688968 -515.26355 0 230000 -515.26355 -515.26355 1.68449e-06 1.385326e-06 1.7449906e-06 1.9231533e-06 -515.26355 0 230100 -515.26355 -515.26355 -4.0879006e-09 -3.4472997e-08 3.5033369e-08 -1.2824074e-08 -515.26355 0 230133 -515.26355 -515.26355 2.1044855e-08 5.2866039e-08 2.90654e-08 -1.8796874e-08 -515.26355 0 Loop time of 1.20799 on 1 procs for 1012 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 = -515.258259798 -515.263547898 -515.263547898 Force two-norm initial, final = 0.975543 5.0711e-11 Force max component initial, final = 0.933055 4.19199e-11 Final line search alpha, max atom move = 1 4.19199e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 83.45 Neigh | 0.058888 | 0.058888 | 0.058888 | 0.0 | 4.87 Comm | 0.034764 | 0.034764 | 0.034764 | 0.0 | 2.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.09 Other | | 0.105 | | | 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 = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230133 -515.36618 -515.36618 -369.99265 156.71902 -65.899025 -1200.7979 -515.36618 0 230200 -515.37151 -515.37151 24.330342 35.111296 11.955619 25.92411 -515.37151 0 230300 -515.3717 -515.3717 8.4328103 19.982632 9.84512 -4.5293215 -515.3717 0 230400 -515.37171 -515.37171 -3.9161379 -8.4555182 -1.8044999 -1.4883955 -515.37171 0 230500 -515.37171 -515.37171 1.0999249 1.319879 0.96728141 1.0126144 -515.37171 0 230600 -515.37171 -515.37171 0.010824831 -0.11159794 -0.1680286 0.31210103 -515.37171 0 230700 -515.37171 -515.37171 -0.021209467 -0.017152945 -0.0226654 -0.023810057 -515.37171 0 230800 -515.37171 -515.37171 0.0004542381 3.8112622e-05 0.00082973372 0.00049486795 -515.37171 0 230813 -515.37171 -515.37171 2.988965e-05 0.00034643922 -0.00022644184 -3.0328434e-05 -515.37171 0 Loop time of 0.895005 on 1 procs for 680 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 = -515.366182733 -515.371707656 -515.371707656 Force two-norm initial, final = 1.00385 4.60529e-07 Force max component initial, final = 0.95227 2.74583e-07 Final line search alpha, max atom move = 1 2.74583e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74902 | 0.74902 | 0.74902 | 0.0 | 83.69 Neigh | 0.057487 | 0.057487 | 0.057487 | 0.0 | 6.42 Comm | 0.023448 | 0.023448 | 0.023448 | 0.0 | 2.62 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.06413 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 117 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 : 230813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230813 -515.47596 -515.47596 -396.82872 103.43881 -70.551759 -1223.3732 -515.47596 0 230900 -515.48164 -515.48164 20.951344 16.044549 14.120975 32.688509 -515.48164 0 231000 -515.48176 -515.48176 0.27144556 -0.89099878 0.6874724 1.0178631 -515.48176 0 231100 -515.48176 -515.48176 -0.13137984 -0.36509339 0.098834524 -0.12788067 -515.48176 0 231200 -515.48176 -515.48176 0.0046640956 0.013018679 0.0017981491 -0.0008245411 -515.48176 0 231300 -515.48176 -515.48176 -0.00012560517 0.00034309298 0.00026048083 -0.00098038932 -515.48176 0 231400 -515.48176 -515.48176 -3.0492355e-06 -2.2994706e-06 -2.10061e-06 -4.7476258e-06 -515.48176 0 231411 -515.48176 -515.48176 -3.231333e-06 4.7620056e-06 -7.7274704e-06 -6.7285342e-06 -515.48176 0 Loop time of 0.866048 on 1 procs for 598 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 = -515.475957314 -515.481759107 -515.481759107 Force two-norm initial, final = 1.02066 9.10764e-09 Force max component initial, final = 0.969788 6.12345e-09 Final line search alpha, max atom move = 1 6.12345e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73071 | 0.73071 | 0.73071 | 0.0 | 84.37 Neigh | 0.036295 | 0.036295 | 0.036295 | 0.0 | 4.19 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 2.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.08 Other | | 0.07907 | | | 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: 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 = 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 : 231411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231411 -515.58509 -515.58509 -489.93377 -88.546793 -101.97266 -1279.2818 -515.58509 0 231500 -515.5914 -515.5914 71.76484 -25.768142 104.26497 136.79769 -515.5914 0 231600 -515.59149 -515.59149 15.790243 14.168116 9.7827031 23.419911 -515.59149 0 231700 -515.59149 -515.59149 -1.5057293 -5.0113072 -2.5573568 3.0514761 -515.59149 0 231800 -515.59149 -515.59149 -0.27051519 -0.24814299 -0.36728197 -0.19612061 -515.59149 0 231900 -515.59149 -515.59149 -0.010668944 0.013073987 -0.037474292 -0.0076065287 -515.59149 0 232000 -515.59149 -515.59149 -0.0031552215 0.0165616 0.0067098294 -0.032737094 -515.59149 0 232100 -515.59149 -515.59149 -3.9285726e-05 -0.0011423969 0.0014416443 -0.00041710456 -515.59149 0 232191 -515.59149 -515.59149 2.5625753e-08 5.3022371e-07 5.8434764e-07 -1.0376941e-06 -515.59149 0 Loop time of 0.968852 on 1 procs for 780 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 = -515.58508679 -515.591492698 -515.591492698 Force two-norm initial, final = 1.0674 2.42685e-09 Force max component initial, final = 1.0137 8.22332e-10 Final line search alpha, max atom move = 1 8.22332e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7717 | 0.7717 | 0.7717 | 0.0 | 79.65 Neigh | 0.084249 | 0.084249 | 0.084249 | 0.0 | 8.70 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.10 Other | | 0.08246 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 232191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232191 -515.69149 -515.69149 -553.22392 -152.16128 -54.376617 -1453.1339 -515.69149 0 232200 -515.69611 -515.69611 -777.15591 -1227.8753 -401.40074 -702.19171 -515.69611 0 232300 -515.69873 -515.69873 -1.0946841 -24.38826 50.447559 -29.343352 -515.69873 0 232400 -515.69881 -515.69881 2.6106606 -0.088071605 2.107331 5.8127224 -515.69881 0 232500 -515.69882 -515.69882 0.86139106 0.33988637 1.6956207 0.54866617 -515.69882 0 232600 -515.69882 -515.69882 0.13243746 0.16620172 0.11102916 0.12008151 -515.69882 0 232681 -515.69882 -515.69882 -0.036076031 -0.053283321 -0.023856802 -0.031087971 -515.69882 0 Loop time of 0.939327 on 1 procs for 490 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 = -515.691489224 -515.698818184 -515.698818184 Force two-norm initial, final = 1.19977 5.27904e-05 Force max component initial, final = 1.15092 4.21746e-05 Final line search alpha, max atom move = 1 4.21746e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73767 | 0.73767 | 0.73767 | 0.0 | 78.53 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 10.88 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.61 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.07429 | | | 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: 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 = 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 : 232681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232681 -515.79039 -515.79039 -480.78384 -120.48386 46.42 -1368.2877 -515.79039 0 232700 -515.79518 -515.79518 133.3404 -133.01481 384.91463 148.12139 -515.79518 0 232800 -515.79612 -515.79612 31.630848 18.81497 14.198382 61.879191 -515.79612 0 232900 -515.79614 -515.79614 1.1793218 0.35161022 -0.42465431 3.6110095 -515.79614 0 233000 -515.79614 -515.79614 -1.0035194 -0.90662115 -0.80781556 -1.2961216 -515.79614 0 233044 -515.79614 -515.79614 0.019144996 0.092602722 -0.02304514 -0.012122596 -515.79614 0 Loop time of 0.413076 on 1 procs for 363 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 = -515.79039147 -515.796143481 -515.796143481 Force two-norm initial, final = 1.12254 8.97264e-05 Force max component initial, final = 1.08312 7.32652e-05 Final line search alpha, max atom move = 1 7.32652e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31529 | 0.31529 | 0.31529 | 0.0 | 76.33 Neigh | 0.048671 | 0.048671 | 0.048671 | 0.0 | 11.78 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.41 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.03452 | | | 8.36 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: 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 = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233044 -515.86745 -515.86745 -353.52247 -137.62213 119.9608 -1042.9061 -515.86745 0 233100 -515.87037 -515.87037 -8.5997288 -7.1519856 -18.715549 0.068348018 -515.87037 0 233200 -515.87047 -515.87047 -0.45971703 2.4242594 -4.1506089 0.34719836 -515.87047 0 233300 -515.87047 -515.87047 3.1280854 4.3691699 2.7384309 2.2766554 -515.87047 0 233400 -515.87047 -515.87047 -0.72452204 2.1920138 2.1585778 -6.5241578 -515.87047 0 233500 -515.87047 -515.87047 -0.25923943 -0.15453851 -0.27572334 -0.34745642 -515.87047 0 233600 -515.87047 -515.87047 -0.31650784 0.09551135 -0.35873363 -0.68630124 -515.87047 0 233700 -515.87047 -515.87047 -0.042478718 -0.046847152 -0.06203361 -0.018555393 -515.87047 0 233800 -515.87047 -515.87047 -0.024498911 -0.021963958 -0.059057805 0.0075250317 -515.87047 0 233862 -515.87047 -515.87047 5.1206821e-06 2.2003292e-05 4.0244946e-05 -4.6886192e-05 -515.87047 0 Loop time of 0.956687 on 1 procs for 818 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 = -515.86745427 -515.870473036 -515.870473036 Force two-norm initial, final = 0.863061 7.69604e-08 Force max component initial, final = 0.825209 3.71044e-08 Final line search alpha, max atom move = 1 3.71044e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78325 | 0.78325 | 0.78325 | 0.0 | 81.87 Neigh | 0.044147 | 0.044147 | 0.044147 | 0.0 | 4.61 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 2.89 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.1005 | | | 10.51 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: 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 = 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 : 233862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233862 -515.91069 -515.91069 -210.07616 -193.05682 192.39079 -629.56244 -515.91069 0 233900 -515.91164 -515.91164 4.762784 5.6535358 5.4471199 3.1876963 -515.91164 0 234000 -515.9117 -515.9117 1.3986003 0.31952937 1.8600984 2.0161731 -515.9117 0 234100 -515.9117 -515.9117 -1.1280834 -2.938443 -0.21056312 -0.23524394 -515.9117 0 234200 -515.9117 -515.9117 -1.0330494 -1.3759745 -1.3375677 -0.38560596 -515.9117 0 234300 -515.9117 -515.9117 -0.15780329 -0.27319206 -0.39341945 0.19320165 -515.9117 0 234400 -515.9117 -515.9117 -0.052687194 -0.048133497 0.0070150346 -0.11694312 -515.9117 0 234500 -515.9117 -515.9117 -0.072149311 -0.024743662 -0.059069214 -0.13263506 -515.9117 0 234600 -515.9117 -515.9117 0.0062491163 0.0070526885 0.007150261 0.0045443994 -515.9117 0 234700 -515.9117 -515.9117 2.5699956e-05 3.6719688e-05 -1.7808774e-06 4.2161057e-05 -515.9117 0 234722 -515.9117 -515.9117 6.6697465e-07 7.7117615e-07 6.1615379e-07 6.1359401e-07 -515.9117 0 Loop time of 1.20945 on 1 procs for 860 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 = -515.910687476 -515.911704911 -515.911704911 Force two-norm initial, final = 0.556241 2.59759e-09 Force max component initial, final = 0.498006 6.09951e-10 Final line search alpha, max atom move = 1 6.09951e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 87.32 Neigh | 0.030143 | 0.030143 | 0.030143 | 0.0 | 2.49 Comm | 0.029552 | 0.029552 | 0.029552 | 0.0 | 2.44 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.09 Other | | 0.09247 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 234722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234722 -515.91605 -515.91605 -138.45744 -340.67231 179.83079 -254.5308 -515.91605 0 234800 -515.91621 -515.91621 -10.404186 0.34494515 -27.168716 -4.3887876 -515.91621 0 234900 -515.91621 -515.91621 -0.02122526 0.064876364 -0.0073938808 -0.12115826 -515.91621 0 235000 -515.91621 -515.91621 -0.028727963 -0.033257118 -0.039063999 -0.013862773 -515.91621 0 235100 -515.91621 -515.91621 3.0805661e-06 5.1424321e-05 7.1557961e-05 -0.00011374058 -515.91621 0 235200 -515.91621 -515.91621 6.8216884e-07 1.4871989e-06 2.6416183e-06 -2.0823107e-06 -515.91621 0 235221 -515.91621 -515.91621 5.7303972e-09 -9.9055999e-09 5.6109047e-09 2.1485887e-08 -515.91621 0 Loop time of 0.570602 on 1 procs for 499 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 = -515.916053724 -515.916213885 -515.916213885 Force two-norm initial, final = 0.367544 2.65553e-11 Force max component initial, final = 0.269442 1.69933e-11 Final line search alpha, max atom move = 1 1.69933e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48731 | 0.48731 | 0.48731 | 0.0 | 85.40 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.37 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 2.89 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.05254 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 235221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235221 -515.88749 -515.88749 -90.913453 -481.36088 130.87232 77.7482 -515.88749 0 235300 -515.88758 -515.88758 0.14852421 -0.12817578 -0.5964885 1.1702369 -515.88758 0 235400 -515.88758 -515.88758 0.055658283 -0.16723415 0.76976325 -0.43555425 -515.88758 0 235433 -515.88758 -515.88758 0.0069036164 -0.016405792 0.017328875 0.019787766 -515.88758 0 Loop time of 0.234403 on 1 procs for 212 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 = -515.887493502 -515.887581271 -515.887581271 Force two-norm initial, final = 0.400633 4.42309e-05 Force max component initial, final = 0.38068 1.56475e-05 Final line search alpha, max atom move = 1 1.56475e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20102 | 0.20102 | 0.20102 | 0.0 | 85.76 Neigh | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 1.54 Comm | 0.0068614 | 0.0068614 | 0.0068614 | 0.0 | 2.93 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.11 Other | | 0.02261 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 235433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235433 -515.83244 -515.83244 25.250184 -475.80296 148.461 403.09251 -515.83244 0 235500 -515.83305 -515.83305 -65.04343 -55.380545 7.3645483 -147.11429 -515.83305 0 235600 -515.83306 -515.83306 1.5250657 -0.42109362 1.8464486 3.1498421 -515.83306 0 235700 -515.83306 -515.83306 -1.0109255 -0.29359897 -2.8771491 0.13797148 -515.83306 0 235800 -515.83306 -515.83306 2.3626688 3.2596654 2.0176066 1.8107345 -515.83306 0 235895 -515.83306 -515.83306 -0.0020004489 -0.0026577663 -0.0015501051 -0.0017934754 -515.83306 0 Loop time of 0.52506 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832444827 -515.833062498 -515.833062498 Force two-norm initial, final = 0.517971 3.89836e-06 Force max component initial, final = 0.376269 2.10236e-06 Final line search alpha, max atom move = 1 2.10236e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44015 | 0.44015 | 0.44015 | 0.0 | 83.83 Neigh | 0.020039 | 0.020039 | 0.020039 | 0.0 | 3.82 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.11 Other | | 0.04862 | | | 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: 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 = 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 : 235895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235895 -515.77554 -515.77554 365.79577 170.49563 96.001545 830.89015 -515.77554 0 235900 -515.77664 -515.77664 -401.60635 -392.49677 -419.2798 -393.04248 -515.77664 0 236000 -515.77749 -515.77749 -5.9120876 8.3901143 -12.181848 -13.944529 -515.77749 0 236100 -515.77749 -515.77749 1.3129252 -0.52969876 3.9786596 0.48981463 -515.77749 0 236200 -515.7775 -515.7775 1.0671129 0.75071353 0.0026476112 2.4479775 -515.7775 0 236300 -515.7775 -515.7775 -0.0082702581 -0.0047122672 -0.016837337 -0.0032611704 -515.7775 0 236325 -515.7775 -515.7775 -0.018896495 -0.019249254 -0.017723912 -0.019716318 -515.7775 0 Loop time of 0.507698 on 1 procs for 430 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 = -515.775535391 -515.777495425 -515.777495425 Force two-norm initial, final = 0.69953 3.2281e-05 Force max component initial, final = 0.657105 1.55922e-05 Final line search alpha, max atom move = 1 1.55922e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41621 | 0.41621 | 0.41621 | 0.0 | 81.98 Neigh | 0.030017 | 0.030017 | 0.030017 | 0.0 | 5.91 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04522 | | | 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 = 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 : 236325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236325 -515.69652 -515.69652 229.84596 -300.3236 185.54302 804.31846 -515.69652 0 236400 -515.69865 -515.69865 -4.0286375 20.535353 -14.62511 -17.996156 -515.69865 0 236500 -515.69869 -515.69869 -0.83698692 2.1498228 -3.9822186 -0.67856498 -515.69869 0 236600 -515.69869 -515.69869 1.1450321 -0.71628236 3.7638994 0.38747927 -515.69869 0 236700 -515.69869 -515.69869 -0.0074065052 -0.037988343 -0.020950297 0.036719125 -515.69869 0 236764 -515.69869 -515.69869 -0.0080429661 0.025241395 -0.07807095 0.028700657 -515.69869 0 Loop time of 0.540574 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696517046 -515.698687878 -515.698687878 Force two-norm initial, final = 0.722187 6.97274e-05 Force max component initial, final = 0.636263 6.17679e-05 Final line search alpha, max atom move = 1 6.17679e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 80.41 Neigh | 0.040156 | 0.040156 | 0.040156 | 0.0 | 7.43 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.16 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04805 | | | 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: 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 = 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 : 236764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236764 -515.61599 -515.61599 369.12305 -115.73169 221.33747 1001.7634 -515.61599 0 236800 -515.61882 -515.61882 -79.031582 -88.166812 -151.76571 2.8377724 -515.61882 0 236900 -515.61911 -515.61911 0.10198048 1.1087013 0.87489453 -1.6776544 -515.61911 0 237000 -515.61911 -515.61911 0.52986618 -0.31989597 0.81298577 1.0965087 -515.61911 0 237100 -515.61911 -515.61911 -0.37768125 -2.2134175 0.15783323 0.92254051 -515.61911 0 237200 -515.61911 -515.61911 -0.26193092 -0.26537373 -0.11282082 -0.40759823 -515.61911 0 237300 -515.61911 -515.61911 -0.0083056361 -0.014205472 -0.0022817341 -0.0084297027 -515.61911 0 237368 -515.61911 -515.61911 -0.069372779 -0.059484414 -0.091895605 -0.056738317 -515.61911 0 Loop time of 0.714993 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615990679 -515.619110214 -515.619110214 Force two-norm initial, final = 0.84934 0.000105283 Force max component initial, final = 0.792623 7.27305e-05 Final line search alpha, max atom move = 1 7.27305e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59212 | 0.59212 | 0.59212 | 0.0 | 82.81 Neigh | 0.03498 | 0.03498 | 0.03498 | 0.0 | 4.89 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 3.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Other | | 0.06545 | | | 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 = 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 : 237368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237368 -515.54382 -515.54382 384.20294 -92.943531 194.95782 1050.5945 -515.54382 0 237400 -515.54695 -515.54695 -60.008148 -69.940556 -15.165208 -94.91868 -515.54695 0 237500 -515.54728 -515.54728 0.48086819 4.3649747 -3.1418185 0.21944833 -515.54728 0 237600 -515.54729 -515.54729 -0.90446207 -0.69199217 -1.5789428 -0.44245125 -515.54729 0 237700 -515.54729 -515.54729 -0.93626383 -0.31513496 -0.53875614 -1.9549004 -515.54729 0 237800 -515.54729 -515.54729 -0.0024279939 0.015291607 -0.0088279187 -0.01374767 -515.54729 0 237900 -515.54729 -515.54729 8.3975427e-07 3.0342588e-06 -2.413378e-05 2.3618784e-05 -515.54729 0 238000 -515.54729 -515.54729 8.9119456e-08 5.099827e-08 1.4586445e-07 7.0495651e-08 -515.54729 0 238005 -515.54729 -515.54729 -2.362172e-08 -5.1668057e-08 -1.8321847e-08 -8.7525538e-10 -515.54729 0 Loop time of 0.641699 on 1 procs for 637 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 = -515.543817566 -515.547291996 -515.547291996 Force two-norm initial, final = 0.879859 4.66965e-11 Force max component initial, final = 0.83151 4.09118e-11 Final line search alpha, max atom move = 1 4.09118e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52202 | 0.52202 | 0.52202 | 0.0 | 81.35 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 5.20 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.06649 | | | 10.36 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 238005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238005 -515.48372 -515.48372 380.77564 -34.972142 158.27074 1019.0283 -515.48372 0 238100 -515.48673 -515.48673 -36.759915 -41.301984 -22.162344 -46.815418 -515.48673 0 238200 -515.48676 -515.48676 1.9848655 5.5901945 -3.9443866 4.3087888 -515.48676 0 238300 -515.48676 -515.48676 0.23282319 0.27648975 0.15356988 0.26840995 -515.48676 0 238368 -515.48676 -515.48676 -0.03175148 -0.059901849 -0.0066652055 -0.028687387 -515.48676 0 Loop time of 0.354606 on 1 procs for 363 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 = -515.483722417 -515.486762503 -515.486762503 Force two-norm initial, final = 0.844328 5.36141e-05 Force max component initial, final = 0.806828 4.74461e-05 Final line search alpha, max atom move = 1 4.74461e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28435 | 0.28435 | 0.28435 | 0.0 | 80.19 Neigh | 0.029862 | 0.029862 | 0.029862 | 0.0 | 8.42 Comm | 0.011099 | 0.011099 | 0.011099 | 0.0 | 3.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.02886 | | | 8.14 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: 19510 ave 19510 max 19510 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 = 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 : 238368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238368 -515.43976 -515.43976 404.40366 156.71733 134.6358 921.85786 -515.43976 0 238400 -515.44187 -515.44187 13.744651 15.548211 6.2234845 19.462258 -515.44187 0 238500 -515.44218 -515.44218 0.50920776 -1.4896005 0.31405027 2.7031735 -515.44218 0 238600 -515.44218 -515.44218 -0.76584213 -1.1217724 -2.364298 1.188544 -515.44218 0 238700 -515.44218 -515.44218 0.43347518 0.87172274 0.057875435 0.37082737 -515.44218 0 238800 -515.44218 -515.44218 -0.0023407617 -0.0053789815 -0.00057541101 -0.0010678927 -515.44218 0 238835 -515.44218 -515.44218 0.00021203153 0.0011517347 0.00023052926 -0.00074616934 -515.44218 0 Loop time of 0.436613 on 1 procs for 467 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 = -515.439757277 -515.442177407 -515.442177407 Force two-norm initial, final = 0.771874 7.30313e-06 Force max component initial, final = 0.730143 1.56812e-06 Final line search alpha, max atom move = 1 1.56812e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3546 | 0.3546 | 0.3546 | 0.0 | 81.22 Neigh | 0.032825 | 0.032825 | 0.032825 | 0.0 | 7.52 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.13 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03501 | | | 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 = 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 : 238835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238835 -515.4125 -515.4125 263.9447 33.548627 89.564333 668.72114 -515.4125 0 238900 -515.41366 -515.41366 -27.81232 -59.005946 2.9372291 -27.368244 -515.41366 0 239000 -515.41369 -515.41369 -3.0834734 -2.734404 -5.1169654 -1.3990508 -515.41369 0 239100 -515.41369 -515.41369 0.030085854 -0.019046062 0.18652556 -0.077221936 -515.41369 0 239200 -515.41369 -515.41369 -0.39112375 -0.47251491 -0.42901652 -0.27183981 -515.41369 0 239300 -515.41369 -515.41369 0.00035484992 0.002910612 6.0986705e-05 -0.001907049 -515.41369 0 239361 -515.41369 -515.41369 0.00046838447 3.8458577e-05 0.00061452871 0.00075216612 -515.41369 0 Loop time of 0.482214 on 1 procs for 526 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 = -515.412501843 -515.413694615 -515.413694615 Force two-norm initial, final = 0.551385 8.77227e-07 Force max component initial, final = 0.529828 5.95924e-07 Final line search alpha, max atom move = 1 5.95924e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3988 | 0.3988 | 0.3988 | 0.0 | 82.70 Neigh | 0.028883 | 0.028883 | 0.028883 | 0.0 | 5.99 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 3.04 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.03928 | | | 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 = 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 : 239361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239361 -515.39635 -515.39635 138.78304 -91.270022 49.602035 458.0171 -515.39635 0 239400 -515.3968 -515.3968 -12.690867 -14.097729 24.642696 -48.617568 -515.3968 0 239500 -515.39684 -515.39684 -4.8663832 -7.4283188 -6.1959169 -0.97491388 -515.39684 0 239600 -515.39684 -515.39684 -3.531107 -4.9844871 -3.4887057 -2.120128 -515.39684 0 239700 -515.39684 -515.39684 -3.4199652 -3.6567931 -4.1875885 -2.415514 -515.39684 0 239800 -515.39684 -515.39684 -0.56431743 -1.0313006 -0.80453036 0.14287863 -515.39684 0 239900 -515.39684 -515.39684 -0.23446166 -0.7594244 -0.53291635 0.58895577 -515.39684 0 240000 -515.39684 -515.39684 -0.086515059 0.028452865 -0.059297469 -0.22870057 -515.39684 0 240100 -515.39684 -515.39684 -0.082939084 -0.26627626 0.25584447 -0.23838546 -515.39684 0 240172 -515.39684 -515.39684 0.00085147918 0.0020078326 0.0012941415 -0.00074753664 -515.39684 0 Loop time of 0.713769 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.396353461 -515.396844438 -515.396844438 Force two-norm initial, final = 0.380264 3.1505e-06 Force max component initial, final = 0.362965 1.59141e-06 Final line search alpha, max atom move = 1 1.59141e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61305 | 0.61305 | 0.61305 | 0.0 | 85.89 Neigh | 0.018959 | 0.018959 | 0.018959 | 0.0 | 2.66 Comm | 0.020379 | 0.020379 | 0.020379 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.06045 | | | 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 = 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 : 240172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240172 -515.3909 -515.3909 123.87517 -5.7312995 24.567965 352.78883 -515.3909 0 240200 -515.39109 -515.39109 -39.687141 -65.922957 -16.966847 -36.171617 -515.39109 0 240300 -515.39112 -515.39112 0.18858416 1.0583797 -0.41523794 -0.077389284 -515.39112 0 240400 -515.39112 -515.39112 -0.017905063 -0.025134354 -0.0098491523 -0.018731682 -515.39112 0 240406 -515.39112 -515.39112 -0.034640394 -0.070206803 -0.029041441 -0.004672938 -515.39112 0 Loop time of 0.223969 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.390898929 -515.391124034 -515.391124034 Force two-norm initial, final = 0.283549 6.05329e-05 Force max component initial, final = 0.279609 5.565e-05 Final line search alpha, max atom move = 1 5.565e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18469 | 0.18469 | 0.18469 | 0.0 | 82.46 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 6.34 Comm | 0.006758 | 0.006758 | 0.006758 | 0.0 | 3.02 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.09 Other | | 0.01805 | | | 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 = 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 : 240406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240406 -515.39681 -515.39681 110.70292 83.755862 0.93581445 247.41707 -515.39681 0 240500 -515.39689 -515.39689 1.5477657 -1.8335735 2.229719 4.2471517 -515.39689 0 240600 -515.39689 -515.39689 0.27892637 0.96190418 0.30675168 -0.43187676 -515.39689 0 240700 -515.39689 -515.39689 0.02330104 0.048415303 -0.0081636719 0.029651487 -515.39689 0 240800 -515.39689 -515.39689 0.011815502 0.059697584 -0.03630981 0.012058733 -515.39689 0 240900 -515.39689 -515.39689 2.6589188e-07 2.544047e-06 1.4026091e-06 -3.1489805e-06 -515.39689 0 240938 -515.39689 -515.39689 5.366695e-05 4.7537969e-05 5.6451039e-05 5.7011842e-05 -515.39689 0 Loop time of 0.474561 on 1 procs for 532 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 = -515.396805289 -515.396886596 -515.396886596 Force two-norm initial, final = 0.208164 7.40386e-08 Force max component initial, final = 0.196115 4.51899e-08 Final line search alpha, max atom move = 1 4.51899e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40519 | 0.40519 | 0.40519 | 0.0 | 85.38 Neigh | 0.016006 | 0.016006 | 0.016006 | 0.0 | 3.37 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 2.86 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.03923 | | | 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 = 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 : 240938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240938 -515.41369 -515.41369 91.088718 167.61247 -20.868269 126.52195 -515.41369 0 241000 -515.41375 -515.41375 -0.77457107 -0.71279314 0.036839503 -1.6477596 -515.41375 0 241100 -515.41375 -515.41375 0.037504752 0.032954358 0.040930661 0.038629237 -515.41375 0 241156 -515.41375 -515.41375 0.0456778 0.053120086 0.039796883 0.044116431 -515.41375 0 Loop time of 0.192714 on 1 procs for 218 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413688652 -515.413751403 -515.413751403 Force two-norm initial, final = 0.172656 6.32273e-05 Force max component initial, final = 0.132869 4.21088e-05 Final line search alpha, max atom move = 1 4.21088e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16726 | 0.16726 | 0.16726 | 0.0 | 86.79 Neigh | 0.0038257 | 0.0038257 | 0.0038257 | 0.0 | 1.99 Comm | 0.0053716 | 0.0053716 | 0.0053716 | 0.0 | 2.79 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10 Other | | 0.01602 | | | 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 = 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 : 241156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241156 -515.44128 -515.44128 -8.8627314 86.96462 -45.265324 -68.287491 -515.44128 0 241200 -515.44153 -515.44153 -5.5320391 -0.052531285 -19.584307 3.0407213 -515.44153 0 241300 -515.44154 -515.44154 -0.050242088 0.13463659 0.042617576 -0.32798043 -515.44154 0 241400 -515.44154 -515.44154 -0.020687467 -0.58247883 -0.06555345 0.58596988 -515.44154 0 241500 -515.44154 -515.44154 0.072433232 0.085403139 0.080290923 0.051605633 -515.44154 0 241600 -515.44154 -515.44154 -1.8840648e-05 5.743444e-05 0.00011976438 -0.00023372077 -515.44154 0 241609 -515.44154 -515.44154 0.0010809157 0.0012769612 0.0009449385 0.0010208475 -515.44154 0 Loop time of 0.431858 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.441282416 -515.441539725 -515.441539725 Force two-norm initial, final = 0.127607 1.52977e-06 Force max component initial, final = 0.0689414 1.01226e-06 Final line search alpha, max atom move = 1 1.01226e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36973 | 0.36973 | 0.36973 | 0.0 | 85.61 Neigh | 0.011641 | 0.011641 | 0.011641 | 0.0 | 2.70 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 2.88 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.11 Other | | 0.03746 | | | 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 = 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 : 241609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241609 -515.48243 -515.48243 -165.9998 -100.10507 -69.317315 -328.57701 -515.48243 0 241700 -515.48328 -515.48328 -4.1850705 19.182609 -14.67961 -17.058211 -515.48328 0 241800 -515.48329 -515.48329 0.68158418 0.74010167 -0.023442387 1.3280933 -515.48329 0 241900 -515.48329 -515.48329 -1.0409367 -1.1738646 -0.84626553 -1.1026799 -515.48329 0 242000 -515.48329 -515.48329 -0.23964817 -0.40254457 0.16138278 -0.47778271 -515.48329 0 242100 -515.48329 -515.48329 0.012623983 0.01713747 0.010752671 0.0099818085 -515.48329 0 242200 -515.48329 -515.48329 -2.2423763e-05 0.00026865603 -0.00078630851 0.00045038118 -515.48329 0 242217 -515.48329 -515.48329 1.3875978e-05 0.00052592903 -0.00036565243 -0.00011864866 -515.48329 0 Loop time of 0.575129 on 1 procs for 608 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.482429529 -515.483290305 -515.483290305 Force two-norm initial, final = 0.309709 5.5928e-07 Force max component initial, final = 0.260471 4.1687e-07 Final line search alpha, max atom move = 1 4.1687e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48487 | 0.48487 | 0.48487 | 0.0 | 84.31 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 4.08 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.96 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.04902 | | | 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 = 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 : 242217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242217 -515.53727 -515.53727 -190.87692 8.5948744 -76.752123 -504.4735 -515.53727 0 242300 -515.53858 -515.53858 -20.190079 -12.815602 -53.012707 5.2580731 -515.53858 0 242400 -515.53861 -515.53861 -0.99600619 6.3764049 -3.6154206 -5.7490028 -515.53861 0 242500 -515.53861 -515.53861 -1.2963183 -1.1929542 -2.1875398 -0.5084609 -515.53861 0 242600 -515.53861 -515.53861 -0.029577878 0.5031148 -0.25877123 -0.33307721 -515.53861 0 242700 -515.53861 -515.53861 -0.00029635848 0.0028867079 -0.0013521834 -0.0024235999 -515.53861 0 242769 -515.53861 -515.53861 4.378392e-07 3.3976615e-06 2.4392543e-06 -4.5233982e-06 -515.53861 0 Loop time of 0.547339 on 1 procs for 552 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 = -515.537268529 -515.538608231 -515.538608231 Force two-norm initial, final = 0.435635 1.4272e-08 Force max component initial, final = 0.399845 3.58529e-09 Final line search alpha, max atom move = 1 3.58529e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42978 | 0.42978 | 0.42978 | 0.0 | 78.52 Neigh | 0.038378 | 0.038378 | 0.038378 | 0.0 | 7.01 Comm | 0.027461 | 0.027461 | 0.027461 | 0.0 | 5.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.05111 | | | 9.34 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 = 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 : 242769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242769 -515.60084 -515.60084 -212.56086 99.597561 -93.184434 -644.09571 -515.60084 0 242800 -515.6025 -515.6025 -36.795526 17.399146 -103.61449 -24.171236 -515.6025 0 242900 -515.6026 -515.6026 1.1803567 -1.0367454 3.9422864 0.63552916 -515.6026 0 243000 -515.6026 -515.6026 -2.2052396 -4.2813601 -1.5894366 -0.74492217 -515.6026 0 243100 -515.6026 -515.6026 0.0050713857 0.012084468 0.0012390458 0.0018906436 -515.6026 0 243200 -515.6026 -515.6026 -7.354e-05 -1.2909318e-05 -0.0001295435 -7.816718e-05 -515.6026 0 243212 -515.6026 -515.6026 1.7577241e-06 -0.00033115841 0.00031361158 2.2820005e-05 -515.6026 0 Loop time of 0.422847 on 1 procs for 443 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600837668 -515.602601769 -515.602601769 Force two-norm initial, final = 0.550941 3.73977e-07 Force max component initial, final = 0.510417 2.62359e-07 Final line search alpha, max atom move = 1 2.62359e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35096 | 0.35096 | 0.35096 | 0.0 | 83.00 Neigh | 0.024228 | 0.024228 | 0.024228 | 0.0 | 5.73 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.97 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03458 | | | 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: 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 : 243212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243212 -515.67026 -515.67026 -279.03441 36.079047 -129.51261 -743.66966 -515.67026 0 243300 -515.67235 -515.67235 -13.802843 -13.571903 -22.861727 -4.9748978 -515.67235 0 243400 -515.67238 -515.67238 -8.8507308 -12.27713 -10.656174 -3.6188883 -515.67238 0 243500 -515.67239 -515.67239 -5.7858131 -8.5827854 -6.3806248 -2.394029 -515.67239 0 243600 -515.6724 -515.6724 1.5111238 1.7351448 1.1841834 1.6140431 -515.6724 0 243700 -515.67241 -515.67241 -0.048078802 0.070152955 -0.0035598539 -0.21082951 -515.67241 0 243800 -515.67241 -515.67241 -0.021401968 0.0014133083 0.1314087 -0.19702791 -515.67241 0 243857 -515.67241 -515.67241 0.093680504 0.16897355 0.099932666 0.0121353 -515.67241 0 Loop time of 0.613085 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670256857 -515.672405603 -515.672405603 Force two-norm initial, final = 0.628234 0.000181641 Force max component initial, final = 0.589204 0.000133836 Final line search alpha, max atom move = 1 0.000133836 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4854 | 0.4854 | 0.4854 | 0.0 | 79.17 Neigh | 0.060601 | 0.060601 | 0.060601 | 0.0 | 9.88 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 3.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.04697 | | | 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 = 148 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 : 243857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243857 -515.74073 -515.74073 -211.54297 154.20047 -121.30583 -667.52355 -515.74073 0 243900 -515.74235 -515.74235 4.7436617 -10.643685 17.032243 7.842427 -515.74235 0 244000 -515.74245 -515.74245 4.5514687 9.3839758 1.7014456 2.5689847 -515.74245 0 244100 -515.74245 -515.74245 0.20053831 0.21260452 1.4893215 -1.1003111 -515.74245 0 244200 -515.74245 -515.74245 -0.071186768 -0.059539602 -0.082605386 -0.071415316 -515.74245 0 244300 -515.74245 -515.74245 0.0015776443 0.00028475079 0.00038186177 0.0040663203 -515.74245 0 244364 -515.74245 -515.74245 -0.0017948651 -0.0018476536 -0.0019447063 -0.0015922355 -515.74245 0 Loop time of 0.456931 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 = -515.74072938 -515.742449986 -515.742449986 Force two-norm initial, final = 0.57651 2.53571e-06 Force max component initial, final = 0.528742 1.54015e-06 Final line search alpha, max atom move = 1 1.54015e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38142 | 0.38142 | 0.38142 | 0.0 | 83.47 Neigh | 0.024892 | 0.024892 | 0.024892 | 0.0 | 5.45 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 2.96 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.03655 | | | 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 = 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 : 244364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244364 -515.80192 -515.80192 -111.59234 272.73847 -116.57404 -490.94146 -515.80192 0 244400 -515.80282 -515.80282 11.798662 50.037786 -15.035195 0.39339501 -515.80282 0 244500 -515.80289 -515.80289 -0.68230545 -0.9060881 -0.053579015 -1.0872492 -515.80289 0 244600 -515.80289 -515.80289 0.0027623392 -0.041845186 0.053829662 -0.0036974584 -515.80289 0 244660 -515.80289 -515.80289 0.0051253942 -0.016691362 0.045939914 -0.01387237 -515.80289 0 Loop time of 0.275743 on 1 procs for 296 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801920829 -515.802887879 -515.802887879 Force two-norm initial, final = 0.471704 5.82373e-05 Force max component initial, final = 0.388795 3.63797e-05 Final line search alpha, max atom move = 1 3.63797e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22717 | 0.22717 | 0.22717 | 0.0 | 82.39 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 6.57 Comm | 0.008306 | 0.008306 | 0.008306 | 0.0 | 3.01 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.11 Other | | 0.02181 | | | 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 = 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 : 244660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244660 -515.84329 -515.84329 -106.53566 232.50126 -160.51598 -391.59225 -515.84329 0 244700 -515.84376 -515.84376 11.95531 2.0832144 3.4173334 30.365383 -515.84376 0 244800 -515.84381 -515.84381 -0.85063138 0.18468693 -0.21464388 -2.5219372 -515.84381 0 244900 -515.84381 -515.84381 -0.16658677 -0.22911886 -0.73117379 0.46053235 -515.84381 0 245000 -515.84381 -515.84381 -0.0022459217 -0.002298894 -0.0023780539 -0.0020608174 -515.84381 0 245044 -515.84381 -515.84381 -2.1265577e-06 -1.7704047e-05 1.0130266e-05 1.1941078e-06 -515.84381 0 Loop time of 0.373578 on 1 procs for 384 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843287229 -515.843810551 -515.843810551 Force two-norm initial, final = 0.391596 2.95783e-07 Force max component initial, final = 0.31008 6.78803e-08 Final line search alpha, max atom move = 1 6.78803e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30186 | 0.30186 | 0.30186 | 0.0 | 80.80 Neigh | 0.029989 | 0.029989 | 0.029989 | 0.0 | 8.03 Comm | 0.011524 | 0.011524 | 0.011524 | 0.0 | 3.08 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.10 Other | | 0.02978 | | | 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: 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 = 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 : 245044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245044 -515.85762 -515.85762 -140.91095 109.86303 -188.64225 -343.95364 -515.85762 0 245100 -515.85786 -515.85786 10.782799 13.107493 16.684548 2.5563549 -515.85786 0 245200 -515.85788 -515.85788 1.0705292 1.2417826 1.6321811 0.3376239 -515.85788 0 245300 -515.85788 -515.85788 0.74987905 2.0644495 -0.35522229 0.54040999 -515.85788 0 245400 -515.85788 -515.85788 0.059033235 -1.054638 1.4655793 -0.23384167 -515.85788 0 245500 -515.85788 -515.85788 -0.043205594 -0.057659552 0.041853275 -0.11381051 -515.85788 0 245521 -515.85788 -515.85788 0.024439705 0.01082013 0.027884866 0.034614119 -515.85788 0 Loop time of 0.442961 on 1 procs for 477 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 = -515.857622392 -515.857881837 -515.857881837 Force two-norm initial, final = 0.325016 4.05151e-05 Force max component initial, final = 0.272329 2.74068e-05 Final line search alpha, max atom move = 1 2.74068e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37323 | 0.37323 | 0.37323 | 0.0 | 84.26 Neigh | 0.019269 | 0.019269 | 0.019269 | 0.0 | 4.35 Comm | 0.013058 | 0.013058 | 0.013058 | 0.0 | 2.95 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03686 | | | 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: 19518 ave 19518 max 19518 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 : 245521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245521 -515.84099 -515.84099 -85.803762 30.052176 -149.58175 -137.88172 -515.84099 0 245600 -515.84106 -515.84106 -4.6136515 -6.564523 -7.5999978 0.32356645 -515.84106 0 245700 -515.84106 -515.84106 -0.08769628 -0.050909821 0.024199886 -0.23637891 -515.84106 0 245779 -515.84106 -515.84106 0.037067607 0.034408151 0.014985659 0.061809011 -515.84106 0 Loop time of 0.228214 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840992043 -515.841060112 -515.841060112 Force two-norm initial, final = 0.168657 6.56684e-05 Force max component initial, final = 0.118417 4.89309e-05 Final line search alpha, max atom move = 1 4.89309e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19429 | 0.19429 | 0.19429 | 0.0 | 85.13 Neigh | 0.0084498 | 0.0084498 | 0.0084498 | 0.0 | 3.70 Comm | 0.0065591 | 0.0065591 | 0.0065591 | 0.0 | 2.87 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.10 Other | | 0.01865 | | | 8.17 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 = 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 : 245779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245779 -515.79242 -515.79242 24.952361 -28.517191 -86.015652 189.38993 -515.79242 0 245800 -515.79294 -515.79294 3.3630989 -0.68341994 22.636446 -11.863729 -515.79294 0 245900 -515.79298 -515.79298 0.49467999 0.26163835 1.0800226 0.14237902 -515.79298 0 246000 -515.79298 -515.79298 -0.030935184 -0.14044221 0.13122079 -0.083584139 -515.79298 0 246002 -515.79298 -515.79298 -0.047603231 -0.024058752 -0.085301066 -0.033449874 -515.79298 0 Loop time of 0.207615 on 1 procs for 223 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792418034 -515.792984346 -515.792984346 Force two-norm initial, final = 0.205317 9.68082e-05 Force max component initial, final = 0.149923 6.75314e-05 Final line search alpha, max atom move = 1 6.75314e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16908 | 0.16908 | 0.16908 | 0.0 | 81.44 Neigh | 0.015464 | 0.015464 | 0.015464 | 0.0 | 7.45 Comm | 0.0063436 | 0.0063436 | 0.0063436 | 0.0 | 3.06 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.12 Other | | 0.01644 | | | 7.92 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: 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 = 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 : 246002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246002 -515.71594 -515.71594 144.61826 -66.024147 -19.292646 519.17158 -515.71594 0 246100 -515.71775 -515.71775 11.094889 1.7630483 40.981974 -9.4603542 -515.71775 0 246200 -515.71775 -515.71775 0.033856252 0.30608042 -2.6142745 2.4097628 -515.71775 0 246300 -515.71776 -515.71776 -1.1994674 -0.36583749 -2.7327121 -0.49985256 -515.71776 0 246400 -515.71776 -515.71776 -0.010425304 0.023701831 -0.022389688 -0.032588054 -515.71776 0 246459 -515.71776 -515.71776 -0.0036912802 -0.002710594 -0.0080352444 -0.00032800231 -515.71776 0 Loop time of 0.448336 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715939338 -515.717755218 -515.717755218 Force two-norm initial, final = 0.458786 7.68166e-06 Force max component initial, final = 0.411013 6.36239e-06 Final line search alpha, max atom move = 1 6.36239e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36827 | 0.36827 | 0.36827 | 0.0 | 82.14 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 6.60 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.04 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.10 Other | | 0.03632 | | | 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 = 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 : 246459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246459 -515.62002 -515.62002 277.1265 -37.949435 64.921977 804.40694 -515.62002 0 246500 -515.6231 -515.6231 146.49479 314.0177 16.229657 109.23701 -515.6231 0 246600 -515.62327 -515.62327 -1.4901745 -5.1762982 -3.6989955 4.4047701 -515.62327 0 246700 -515.62328 -515.62328 -1.8252463 -3.8217878 -3.3181937 1.6642426 -515.62328 0 246800 -515.62328 -515.62328 0.43227195 0.39200447 0.50853849 0.39627289 -515.62328 0 246900 -515.62328 -515.62328 -0.038558803 -0.026411246 -0.06291856 -0.026346605 -515.62328 0 247000 -515.62328 -515.62328 -0.00044608438 -0.00053828421 -0.00021786356 -0.00058210536 -515.62328 0 247066 -515.62328 -515.62328 -5.2025549e-05 -1.9880903e-05 -6.6246782e-05 -6.9948961e-05 -515.62328 0 Loop time of 0.582935 on 1 procs for 607 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 = -515.620015483 -515.623276921 -515.623276921 Force two-norm initial, final = 0.690305 9.58676e-08 Force max component initial, final = 0.636944 5.53829e-08 Final line search alpha, max atom move = 1 5.53829e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47999 | 0.47999 | 0.47999 | 0.0 | 82.34 Neigh | 0.037961 | 0.037961 | 0.037961 | 0.0 | 6.51 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.04688 | | | 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 = 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 : 247066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247066 -515.51479 -515.51479 364.61995 2.3245859 117.44646 974.08881 -515.51479 0 247100 -515.51879 -515.51879 112.1842 282.40789 -46.330517 100.47523 -515.51879 0 247200 -515.51914 -515.51914 -0.66367747 -0.38489745 0.17739742 -1.7835324 -515.51914 0 247300 -515.51914 -515.51914 -0.20005378 1.0083108 -1.7200675 0.11159539 -515.51914 0 247400 -515.51914 -515.51914 -0.34447465 0.0077813419 0.2673934 -1.3085987 -515.51914 0 247500 -515.51914 -515.51914 -0.11291495 -0.26305428 0.023225944 -0.098916512 -515.51914 0 247542 -515.51914 -515.51914 -0.019040033 -0.014139808 -0.0078100906 -0.035170201 -515.51914 0 Loop time of 0.453152 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514789818 -515.519138114 -515.519138114 Force two-norm initial, final = 0.832695 3.84271e-05 Force max component initial, final = 0.771508 2.78546e-05 Final line search alpha, max atom move = 1 2.78546e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37464 | 0.37464 | 0.37464 | 0.0 | 82.67 Neigh | 0.028216 | 0.028216 | 0.028216 | 0.0 | 6.23 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.03631 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 247542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247542 -515.40833 -515.40833 350.4696 -71.982073 110.03182 1013.3591 -515.40833 0 247600 -515.4127 -515.4127 20.433477 8.6884459 18.881531 33.730453 -515.4127 0 247700 -515.41283 -515.41283 -3.0046104 -3.086695 -2.1686016 -3.7585345 -515.41283 0 247800 -515.41283 -515.41283 0.01718644 0.54559925 -0.28805336 -0.20598658 -515.41283 0 247900 -515.41283 -515.41283 -0.17999775 -0.14217045 -0.15503041 -0.2427924 -515.41283 0 247925 -515.41283 -515.41283 -0.003352683 -0.0010650666 -0.0097076819 0.00071469962 -515.41283 0 Loop time of 0.362677 on 1 procs for 383 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408331431 -515.41283113 -515.41283113 Force two-norm initial, final = 0.865036 9.81578e-06 Force max component initial, final = 0.802877 7.69356e-06 Final line search alpha, max atom move = 1 7.69356e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2976 | 0.2976 | 0.2976 | 0.0 | 82.06 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 6.62 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.24 Other | | 0.02903 | | | 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: 19510 ave 19510 max 19510 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 : 247925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247925 -515.30306 -515.30306 272.2608 -228.80542 65.746376 979.84146 -515.30306 0 248000 -515.30708 -515.30708 -33.460386 -91.539871 5.4313556 -14.272644 -515.30708 0 248100 -515.30715 -515.30715 0.62150809 7.1393416 -1.1055481 -4.1692693 -515.30715 0 248200 -515.30715 -515.30715 0.27753071 0.3919403 0.36895321 0.071698621 -515.30715 0 248300 -515.30715 -515.30715 -0.18587097 -0.21512161 -0.34004154 -0.002449746 -515.30715 0 248400 -515.30715 -515.30715 0.15563266 0.23914563 -0.14887865 0.37663099 -515.30715 0 248500 -515.30715 -515.30715 0.023870568 -0.058267714 0.18345243 -0.053573014 -515.30715 0 248566 -515.30715 -515.30715 0.013998796 0.089373802 -0.012576723 -0.034800692 -515.30715 0 Loop time of 0.603907 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 = -515.303059928 -515.307150431 -515.307150431 Force two-norm initial, final = 0.848792 7.90467e-05 Force max component initial, final = 0.77657 7.08624e-05 Final line search alpha, max atom move = 1 7.08624e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50469 | 0.50469 | 0.50469 | 0.0 | 83.57 Neigh | 0.031337 | 0.031337 | 0.031337 | 0.0 | 5.19 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.04937 | | | 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: 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 = 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 : 248566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248566 -515.20268 -515.20268 303.02514 -146.75294 75.431082 980.39727 -515.20268 0 248600 -515.20632 -515.20632 8.2291712 10.765198 64.240582 -50.318267 -515.20632 0 248700 -515.20664 -515.20664 -1.3041738 -2.1996903 7.174341 -8.887172 -515.20664 0 248800 -515.20664 -515.20664 1.2415568 0.47763804 1.4169616 1.8300709 -515.20664 0 248900 -515.20664 -515.20664 -0.37986692 -0.60827199 -0.28536058 -0.24596819 -515.20664 0 249000 -515.20664 -515.20664 0.059031592 0.059495782 0.057425643 0.060173351 -515.20664 0 249100 -515.20664 -515.20664 4.2665556e-05 0.00025646216 -0.00040207341 0.00027360791 -515.20664 0 249136 -515.20664 -515.20664 1.6052901e-05 0.00019242952 -9.6315572e-05 -4.7955244e-05 -515.20664 0 Loop time of 0.534054 on 1 procs for 570 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 = -515.202684593 -515.20664339 -515.20664339 Force two-norm initial, final = 0.834484 5.04914e-07 Force max component initial, final = 0.77723 1.52614e-07 Final line search alpha, max atom move = 1 1.52614e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4428 | 0.4428 | 0.4428 | 0.0 | 82.91 Neigh | 0.030599 | 0.030599 | 0.030599 | 0.0 | 5.73 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.0439 | | | 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: 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 = 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 : 249136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249136 -515.11431 -515.11431 346.15396 15.857198 70.212088 952.39259 -515.11431 0 249200 -515.11789 -515.11789 -1.2988936 -45.878627 27.120476 14.861471 -515.11789 0 249300 -515.11798 -515.11798 5.5147407 1.9658081 8.302437 6.2759769 -515.11798 0 249400 -515.11798 -515.11798 4.3015099 8.5219114 1.3624943 3.0201239 -515.11798 0 249500 -515.11798 -515.11798 0.34778904 -0.51165109 1.373588 0.18143025 -515.11798 0 249600 -515.11798 -515.11798 0.24523389 0.049290769 0.54098257 0.14542834 -515.11798 0 249684 -515.11798 -515.11798 -0.010308449 -0.015298116 -0.014456766 -0.0011704659 -515.11798 0 Loop time of 0.502649 on 1 procs for 548 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.114308935 -515.117981601 -515.117981601 Force two-norm initial, final = 0.798866 2.25058e-05 Force max component initial, final = 0.755269 1.21363e-05 Final line search alpha, max atom move = 1 1.21363e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41727 | 0.41727 | 0.41727 | 0.0 | 83.02 Neigh | 0.028819 | 0.028819 | 0.028819 | 0.0 | 5.73 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 2.98 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04099 | | | 8.15 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 = 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 : 249684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249684 -515.04456 -515.04456 362.81126 186.11149 23.239442 879.08286 -515.04456 0 249700 -515.04706 -515.04706 -35.108192 12.326926 -84.167741 -33.483761 -515.04706 0 249800 -515.04766 -515.04766 21.439024 49.979212 2.8435817 11.49428 -515.04766 0 249900 -515.04767 -515.04767 -0.081411271 -1.0581297 2.0308187 -1.2169228 -515.04767 0 250000 -515.04767 -515.04767 -1.4171215 -1.7629615 -1.6588334 -0.82956956 -515.04767 0 250100 -515.04767 -515.04767 0.067615069 0.051457994 0.26615356 -0.11476635 -515.04767 0 250200 -515.04767 -515.04767 0.00091336538 0.0012229111 -0.00010341939 0.0016206045 -515.04767 0 250220 -515.04767 -515.04767 0.00045070222 0.00034666158 -0.00039913439 0.0014045795 -515.04767 0 Loop time of 0.521062 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 = -515.044557331 -515.047668137 -515.047668137 Force two-norm initial, final = 0.746528 1.40163e-06 Force max component initial, final = 0.697387 1.11429e-06 Final line search alpha, max atom move = 1 1.11429e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43673 | 0.43673 | 0.43673 | 0.0 | 83.82 Neigh | 0.024255 | 0.024255 | 0.024255 | 0.0 | 4.65 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 2.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.11 Other | | 0.04409 | | | 8.46 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: 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 = 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 : 250220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250220 -514.99715 -514.99715 282.82888 156.17508 -28.248224 720.55977 -514.99715 0 250300 -514.99909 -514.99909 -19.520847 -41.881524 1.9090145 -18.590032 -514.99909 0 250400 -514.99915 -514.99915 -0.45095937 -1.0534749 -5.9539321 5.654529 -514.99915 0 250500 -514.99915 -514.99915 1.3310869 3.0824546 -5.1916236 6.1024298 -514.99915 0 250600 -514.99915 -514.99915 -0.58739789 -0.35208525 -0.12156565 -1.2885428 -514.99915 0 250696 -514.99915 -514.99915 -0.0082589636 -0.047046383 0.011837115 0.010432378 -514.99915 0 Loop time of 0.498723 on 1 procs for 476 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.997151285 -514.999153306 -514.999153306 Force two-norm initial, final = 0.608605 4.42921e-05 Force max component initial, final = 0.571855 3.73474e-05 Final line search alpha, max atom move = 1 3.73474e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40277 | 0.40277 | 0.40277 | 0.0 | 80.76 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 7.92 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.08 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04056 | | | 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: 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 = 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 : 250696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250696 -514.96814 -514.96814 120.35897 -88.862996 -50.173675 500.11359 -514.96814 0 250700 -514.96832 -514.96832 -445.09083 -645.59637 -662.70791 -26.968216 -514.96832 0 250800 -514.96899 -514.96899 -27.868161 -5.5386234 -30.373513 -47.692347 -514.96899 0 250900 -514.96899 -514.96899 0.54508722 -0.28959972 1.8986013 0.026260056 -514.96899 0 251000 -514.96899 -514.96899 -1.3942308 -2.5187348 -1.1019065 -0.56205123 -514.96899 0 251100 -514.96899 -514.96899 -0.0059535579 -0.033975622 -0.03889789 0.055012838 -514.96899 0 251200 -514.96899 -514.96899 -0.010284124 -0.015444506 -0.017074525 0.0016666582 -514.96899 0 251220 -514.96899 -514.96899 -0.014205589 -0.019092939 -0.045412786 0.021888958 -514.96899 0 Loop time of 0.532838 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968139839 -514.968989799 -514.968989799 Force two-norm initial, final = 0.416703 4.32903e-05 Force max component initial, final = 0.397034 3.60606e-05 Final line search alpha, max atom move = 1 3.60606e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 82.81 Neigh | 0.030681 | 0.030681 | 0.030681 | 0.0 | 5.76 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 2.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04441 | | | 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: 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 : 251220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251220 -514.95458 -514.95458 96.988127 -44.017091 -35.133722 370.11519 -514.95458 0 251300 -514.95495 -514.95495 6.5135585 -2.0173419 33.585094 -12.027077 -514.95495 0 251400 -514.95496 -514.95496 0.065484691 0.99490722 -2.0032213 1.2047681 -514.95496 0 251500 -514.95496 -514.95496 0.45123982 -0.99741205 1.0074768 1.3436547 -514.95496 0 251600 -514.95496 -514.95496 0.37627574 0.34780392 0.44605988 0.33496343 -514.95496 0 251643 -514.95496 -514.95496 -0.049685066 -0.071673777 -0.016355813 -0.061025606 -514.95496 0 Loop time of 0.414077 on 1 procs for 423 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 = -514.954584107 -514.954961764 -514.954961764 Force two-norm initial, final = 0.302355 8.41691e-05 Force max component initial, final = 0.293886 5.69211e-05 Final line search alpha, max atom move = 1 5.69211e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34215 | 0.34215 | 0.34215 | 0.0 | 82.63 Neigh | 0.025493 | 0.025493 | 0.025493 | 0.0 | 6.16 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.11 Other | | 0.03358 | | | 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: 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 = 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 : 251643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251643 -514.95705 -514.95705 88.484146 42.988847 -0.72351915 223.18711 -514.95705 0 251700 -514.95713 -514.95713 7.9858396 -2.3585046 18.634545 7.6814788 -514.95713 0 251800 -514.95714 -514.95714 -2.5962859 -3.7234875 0.54185532 -4.6072255 -514.95714 0 251900 -514.95714 -514.95714 -2.5274366 0.71099651 -5.2982859 -2.9950205 -514.95714 0 252000 -514.95714 -514.95714 -1.7486839 -0.60343116 0.71010017 -5.3527208 -514.95714 0 252100 -514.95714 -514.95714 0.004153898 0.037495948 0.12932903 -0.15436328 -514.95714 0 252200 -514.95714 -514.95714 0.0007118823 0.0010758474 9.3044544e-05 0.00096675497 -514.95714 0 252300 -514.95714 -514.95714 1.2547656e-07 -5.2169693e-06 7.5761762e-06 -1.9827772e-06 -514.95714 0 252355 -514.95714 -514.95714 6.0605303e-08 1.4901223e-07 4.1809375e-07 -3.8529007e-07 -514.95714 0 Loop time of 0.644244 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 = -514.957048213 -514.957140656 -514.957140656 Force two-norm initial, final = 0.181623 4.6823e-10 Force max component initial, final = 0.177244 3.32066e-10 Final line search alpha, max atom move = 1 3.32066e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 85.56 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 3.01 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 2.87 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.05438 | | | 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 = 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 : 252355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252355 -514.97493 -514.97493 56.466673 118.77333 30.338026 20.288665 -514.97493 0 252400 -514.97496 -514.97496 0.20477375 0.16722777 0.28018043 0.16691303 -514.97496 0 252500 -514.97496 -514.97496 -0.0016529446 0.00032764177 -8.5012503e-05 -0.005201463 -514.97496 0 252522 -514.97496 -514.97496 -0.0043243023 -0.0034167921 -0.0037859506 -0.0057701642 -514.97496 0 Loop time of 0.14345 on 1 procs for 167 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 = -514.9749338 -514.974964932 -514.974964932 Force two-norm initial, final = 0.103217 6.52059e-06 Force max component initial, final = 0.0943324 4.58291e-06 Final line search alpha, max atom move = 1 4.58291e-06 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1236 | 0.1236 | 0.1236 | 0.0 | 86.16 Neigh | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 2.62 Comm | 0.004117 | 0.004117 | 0.004117 | 0.0 | 2.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.11 Other | | 0.01178 | | | 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: 19510 ave 19510 max 19510 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 : 252522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252522 -515.00703 -515.00703 -22.440395 146.73333 33.502284 -247.5568 -515.00703 0 252600 -515.00736 -515.00736 -30.569619 -24.183664 -43.721919 -23.803274 -515.00736 0 252700 -515.00738 -515.00738 -4.1294677 -3.5865563 -10.571331 1.7694845 -515.00738 0 252800 -515.00739 -515.00739 -0.99429462 -2.1102656 -1.3599193 0.48730101 -515.00739 0 252887 -515.00739 -515.00739 -0.0025613489 -0.0020707156 -0.0038974618 -0.0017158693 -515.00739 0 Loop time of 0.338753 on 1 procs for 365 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 = -515.007028392 -515.007385105 -515.007385105 Force two-norm initial, final = 0.242414 3.79075e-06 Force max component initial, final = 0.196619 3.09527e-06 Final line search alpha, max atom move = 1 3.09527e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27192 | 0.27192 | 0.27192 | 0.0 | 80.27 Neigh | 0.029499 | 0.029499 | 0.029499 | 0.0 | 8.71 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 3.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.02636 | | | 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: 19494 ave 19494 max 19494 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 : 252887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252887 -515.0541 -515.0541 -245.30874 -104.99717 -10.340771 -620.58827 -515.0541 0 252900 -515.05523 -515.05523 -45.995586 -52.775573 38.028867 -123.24005 -515.05523 0 253000 -515.05567 -515.05567 -6.9902476 19.430922 5.6802216 -46.081887 -515.05567 0 253100 -515.05568 -515.05568 -1.5627978 -1.1585222 -1.9792879 -1.5505834 -515.05568 0 253200 -515.05568 -515.05568 -1.2849956 -1.9319132 -1.5824512 -0.34062252 -515.05568 0 253300 -515.05568 -515.05568 -0.24637635 -0.18571479 -0.083191952 -0.4702223 -515.05568 0 253400 -515.05568 -515.05568 0.0011750428 0.0034563651 0.012394536 -0.012325772 -515.05568 0 253419 -515.05568 -515.05568 -4.5243401e-05 4.3557213e-05 -0.00045775477 0.00027846735 -515.05568 0 Loop time of 0.480489 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054098814 -515.05567814 -515.05567814 Force two-norm initial, final = 0.521457 1.31226e-06 Force max component initial, final = 0.492855 3.63426e-07 Final line search alpha, max atom move = 1 3.63426e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40145 | 0.40145 | 0.40145 | 0.0 | 83.55 Neigh | 0.024036 | 0.024036 | 0.024036 | 0.0 | 5.00 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.10 Other | | 0.0399 | | | 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: 19494 ave 19494 max 19494 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 : 253419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253419 -515.12059 -515.12059 -412.9355 -242.58606 -73.616314 -922.60411 -515.12059 0 253500 -515.1238 -515.1238 13.732916 5.1322167 22.060803 14.00573 -515.1238 0 253600 -515.12386 -515.12386 12.90194 15.216007 6.87661 16.613202 -515.12386 0 253700 -515.12387 -515.12387 -1.521748 -0.68288867 -2.1515833 -1.7307721 -515.12387 0 253800 -515.12387 -515.12387 -0.030129088 0.072871825 -0.019829785 -0.1434293 -515.12387 0 253900 -515.12387 -515.12387 -0.0019011353 -0.0021045144 -0.00118462 -0.0024142714 -515.12387 0 254000 -515.12387 -515.12387 -4.1665324e-06 3.5774963e-06 -7.321756e-06 -8.7553375e-06 -515.12387 0 Loop time of 0.548463 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120590237 -515.123865692 -515.123865692 Force two-norm initial, final = 0.788562 3.92596e-08 Force max component initial, final = 0.732507 1.00734e-08 Final line search alpha, max atom move = 1 1.00734e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45263 | 0.45263 | 0.45263 | 0.0 | 82.53 Neigh | 0.032886 | 0.032886 | 0.032886 | 0.0 | 6.00 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 3.05 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04556 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 254000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254000 -515.20574 -515.20574 -423.50465 -101.70549 -102.22157 -1066.5869 -515.20574 0 254100 -515.21001 -515.21001 8.48188 9.7115532 7.4883683 8.2457186 -515.21001 0 254200 -515.21006 -515.21006 2.9559618 -2.6592915 4.0236061 7.5035707 -515.21006 0 254300 -515.21006 -515.21006 -0.30047586 -0.30653226 -0.21194271 -0.38295263 -515.21006 0 254400 -515.21006 -515.21006 0.012413984 0.016623718 0.022062951 -0.0014447168 -515.21006 0 254500 -515.21006 -515.21006 0.0003273737 0.0031373496 -5.9664848e-05 -0.0020955637 -515.21006 0 254600 -515.21006 -515.21006 3.2736906e-07 1.2508521e-05 5.1075758e-06 -1.663399e-05 -515.21006 0 254700 -515.21006 -515.21006 8.3064018e-09 3.4103093e-08 4.1009547e-08 -5.0193434e-08 -515.21006 0 254728 -515.21006 -515.21006 1.0207588e-08 1.257469e-08 -6.5652713e-09 2.4613347e-08 -515.21006 0 Loop time of 0.667739 on 1 procs for 728 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 = -515.205744844 -515.210062497 -515.210062497 Force two-norm initial, final = 0.888606 4.88529e-11 Force max component initial, final = 0.846469 1.95342e-11 Final line search alpha, max atom move = 1 1.95342e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55797 | 0.55797 | 0.55797 | 0.0 | 83.56 Neigh | 0.033676 | 0.033676 | 0.033676 | 0.0 | 5.04 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.05539 | | | 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 = 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 : 254728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254728 -515.30386 -515.30386 -385.684 66.004566 -93.405099 -1129.6515 -515.30386 0 254800 -515.30864 -515.30864 -16.001557 -31.464843 -63.89789 47.358063 -515.30864 0 254900 -515.30871 -515.30871 0.1353411 1.2419151 2.2093683 -3.0452601 -515.30871 0 255000 -515.30871 -515.30871 -0.38040309 -0.88344583 -0.37514398 0.11738053 -515.30871 0 255100 -515.30871 -515.30871 0.17018247 0.19088496 0.18552206 0.1341404 -515.30871 0 255200 -515.30871 -515.30871 0.0017051554 0.0024249098 -0.0004824205 0.0031729769 -515.30871 0 255290 -515.30871 -515.30871 -0.00038107875 -0.00032244951 -4.0168337e-05 -0.00078061842 -515.30871 0 Loop time of 0.55986 on 1 procs for 562 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 = -515.303857103 -515.308714206 -515.308714206 Force two-norm initial, final = 0.938726 6.93147e-07 Force max component initial, final = 0.896127 6.19301e-07 Final line search alpha, max atom move = 1 6.19301e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47498 | 0.47498 | 0.47498 | 0.0 | 84.84 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 4.29 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 2.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04469 | | | 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 = 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 : 255290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255290 -515.40835 -515.40835 -354.34137 164.06917 -77.077823 -1150.0154 -515.40835 0 255300 -515.41208 -515.41208 90.551446 124.8397 62.995968 83.81867 -515.41208 0 255400 -515.4134 -515.4134 -1.807907 -7.9209475 -7.7564929 10.25372 -515.4134 0 255500 -515.41344 -515.41344 -0.47698814 3.0942064 0.4154069 -4.9405777 -515.41344 0 255600 -515.41344 -515.41344 -0.77245073 -1.3915585 -0.023189355 -0.90260431 -515.41344 0 255700 -515.41344 -515.41344 0.11322258 0.2233092 0.13992047 -0.023561934 -515.41344 0 255800 -515.41344 -515.41344 -0.036742733 -0.050068675 -0.028087569 -0.032071954 -515.41344 0 255806 -515.41344 -515.41344 -0.011201318 -0.013833983 -0.0096791327 -0.010090838 -515.41344 0 Loop time of 0.527441 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408353315 -515.413437286 -515.413437286 Force two-norm initial, final = 0.963752 1.66378e-05 Force max component initial, final = 0.911908 1.09638e-05 Final line search alpha, max atom move = 1 1.09638e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42542 | 0.42542 | 0.42542 | 0.0 | 80.66 Neigh | 0.041108 | 0.041108 | 0.041108 | 0.0 | 7.79 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 3.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04379 | | | 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: 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 = 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 : 255806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255806 -515.51402 -515.51402 -422.19325 32.158366 -109.96276 -1188.7754 -515.51402 0 255900 -515.51934 -515.51934 25.697866 22.327295 55.875742 -1.1094384 -515.51934 0 256000 -515.51953 -515.51953 16.565994 15.406173 24.934281 9.3575275 -515.51953 0 256100 -515.51953 -515.51953 1.5048992 0.077073124 2.1914627 2.2461618 -515.51953 0 256200 -515.51953 -515.51953 -0.86177205 -0.65355668 -1.0376007 -0.89415875 -515.51953 0 256300 -515.51953 -515.51953 0.17963101 0.052377573 0.2927669 0.19374855 -515.51953 0 256400 -515.51953 -515.51953 0.22630806 0.85256557 -0.27045993 0.096818533 -515.51953 0 256500 -515.51953 -515.51953 0.013669217 0.081030381 -0.017049983 -0.022972745 -515.51953 0 256600 -515.51953 -515.51953 0.0010451637 0.0006927601 0.0013576715 0.0010850593 -515.51953 0 256700 -515.51953 -515.51953 1.1069728e-05 -2.9402627e-06 2.7090411e-05 9.0590365e-06 -515.51953 0 256799 -515.51953 -515.51953 -1.0704018e-08 1.7418363e-07 -2.3438282e-07 2.8087133e-08 -515.51953 0 Loop time of 0.971706 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514016492 -515.519532968 -515.519532968 Force two-norm initial, final = 0.991588 4.09446e-10 Force max component initial, final = 0.942287 1.85715e-10 Final line search alpha, max atom move = 1 1.85715e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81142 | 0.81142 | 0.81142 | 0.0 | 83.50 Neigh | 0.045689 | 0.045689 | 0.045689 | 0.0 | 4.70 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 3.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.10 Other | | 0.08413 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 256799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256799 -515.61875 -515.61875 -473.57291 -91.408911 -121.04996 -1208.2599 -515.61875 0 256800 -515.61894 -515.61894 235.29851 359.82361 340.60103 5.470883 -515.61894 0 256900 -515.62443 -515.62443 25.697364 -76.685722 127.25475 26.523066 -515.62443 0 257000 -515.62447 -515.62447 -3.886324 -2.7320139 -5.3866867 -3.5402713 -515.62447 0 257100 -515.62447 -515.62447 -0.48929992 0.61353521 -0.81275841 -1.2686766 -515.62447 0 257200 -515.62447 -515.62447 0.12113584 0.10382725 0.2686929 -0.0091126241 -515.62447 0 257300 -515.62447 -515.62447 -0.0051395423 0.034841409 -0.029392631 -0.020867405 -515.62447 0 257400 -515.62447 -515.62447 -1.1081564e-05 -8.8183361e-06 -5.2579829e-06 -1.9168372e-05 -515.62447 0 257409 -515.62447 -515.62447 -1.7260691e-05 -1.3945952e-05 -8.1561399e-06 -2.9679982e-05 -515.62447 0 Loop time of 0.609065 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618746391 -515.624470892 -515.624470892 Force two-norm initial, final = 1.01018 2.77023e-08 Force max component initial, final = 0.957338 2.3518e-08 Final line search alpha, max atom move = 1 2.3518e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50438 | 0.50438 | 0.50438 | 0.0 | 82.81 Neigh | 0.032502 | 0.032502 | 0.032502 | 0.0 | 5.34 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 3.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.14 Other | | 0.05253 | | | 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 = 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 : 257409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257409 -515.71779 -515.71779 -507.42448 -115.18127 -64.663035 -1342.4292 -515.71779 0 257500 -515.72389 -515.72389 -34.655529 10.42234 -69.976423 -44.412505 -515.72389 0 257600 -515.72398 -515.72398 -4.2003744 -4.6739861 -2.2198846 -5.7072526 -515.72398 0 257700 -515.72398 -515.72398 -1.5331969 -1.7900656 -0.99422435 -1.8153009 -515.72398 0 257800 -515.72398 -515.72398 4.0721193 -4.516596 9.4784202 7.2545335 -515.72398 0 257900 -515.72398 -515.72398 0.68546846 1.7848912 0.50737202 -0.23585779 -515.72398 0 258000 -515.72398 -515.72398 0.091963673 0.093903728 0.18491804 -0.002930752 -515.72398 0 258100 -515.72398 -515.72398 0.18564204 -0.18696699 0.35272679 0.39116631 -515.72398 0 258200 -515.72398 -515.72398 -0.0004945742 -0.0034009844 0.002539527 -0.00062226514 -515.72398 0 258231 -515.72398 -515.72398 7.4868688e-05 -0.00037431206 0.00037681401 0.00022210412 -515.72398 0 Loop time of 0.755752 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717785546 -515.723982227 -515.723982227 Force two-norm initial, final = 1.10605 5.77318e-07 Force max component initial, final = 1.06317 2.98268e-07 Final line search alpha, max atom move = 1 2.98268e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62946 | 0.62946 | 0.62946 | 0.0 | 83.29 Neigh | 0.040026 | 0.040026 | 0.040026 | 0.0 | 5.30 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.06254 | | | 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 = 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 : 258231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258231 -515.80536 -515.80536 -433.15098 -90.476921 27.462764 -1236.4388 -515.80536 0 258300 -515.80975 -515.80975 7.7404688 10.316976 41.367707 -28.463276 -515.80975 0 258400 -515.80994 -515.80994 5.867782 -1.8389072 8.2824564 11.159797 -515.80994 0 258500 -515.80994 -515.80994 -0.18814067 0.71466815 -0.67694313 -0.60214704 -515.80994 0 258600 -515.80995 -515.80995 0.024916897 0.0025206299 0.0054095248 0.066820537 -515.80995 0 258668 -515.80995 -515.80995 -1.2510613e-06 -4.1226974e-06 -3.0138082e-07 6.7089424e-07 -515.80995 0 Loop time of 0.454989 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 = -515.805361987 -515.809945078 -515.809945078 Force two-norm initial, final = 1.01132 6.01361e-08 Force max component initial, final = 0.978726 1.46635e-08 Final line search alpha, max atom move = 1 1.46635e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35298 | 0.35298 | 0.35298 | 0.0 | 77.58 Neigh | 0.049553 | 0.049553 | 0.049553 | 0.0 | 10.89 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 3.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.10 Other | | 0.03679 | | | 8.09 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 = 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 : 258668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258668 -515.86825 -515.86825 -307.34255 -116.61228 95.771451 -901.18682 -515.86825 0 258700 -515.87016 -515.87016 -110.26326 -129.05385 -212.9056 11.169674 -515.87016 0 258800 -515.87042 -515.87042 6.8882526 -2.9486017 18.997711 4.615648 -515.87042 0 258900 -515.87042 -515.87042 -0.14184781 1.2326896 0.22169728 -1.8799304 -515.87042 0 259000 -515.87042 -515.87042 -0.087151697 -0.11062944 0.16784139 -0.31866704 -515.87042 0 259100 -515.87042 -515.87042 0.30398423 0.55881751 0.38647736 -0.033342195 -515.87042 0 259200 -515.87042 -515.87042 -0.0349372 -0.042001335 -0.011316389 -0.051493875 -515.87042 0 259249 -515.87042 -515.87042 0.010798276 0.0087353904 0.017126172 0.0065332661 -515.87042 0 Loop time of 0.584556 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868246446 -515.870420772 -515.870420772 Force two-norm initial, final = 0.742886 2.00358e-05 Force max component initial, final = 0.713084 1.3547e-05 Final line search alpha, max atom move = 1 1.3547e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47679 | 0.47679 | 0.47679 | 0.0 | 81.56 Neigh | 0.038923 | 0.038923 | 0.038923 | 0.0 | 6.66 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.11 Other | | 0.05 | | | 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: 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 = 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 : 259249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259249 -515.8962 -515.8962 -160.26616 -172.82256 173.09278 -481.06871 -515.8962 0 259300 -515.8967 -515.8967 -11.029897 1.1957763 -30.985344 -3.3001226 -515.8967 0 259400 -515.89674 -515.89674 -0.55452698 0.43534913 -1.6188617 -0.48006843 -515.89674 0 259500 -515.89674 -515.89674 0.66733983 1.8043534 0.95738699 -0.75972088 -515.89674 0 259600 -515.89674 -515.89674 0.08203922 0.078754217 0.077310027 0.090053417 -515.89674 0 259700 -515.89674 -515.89674 -0.0018440209 -0.00094210713 -0.0016422397 -0.0029477159 -515.89674 0 259716 -515.89674 -515.89674 -0.00043941321 0.0038211217 -0.0031792912 -0.0019600701 -515.89674 0 Loop time of 0.437565 on 1 procs for 467 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 = -515.896204332 -515.896744951 -515.896744951 Force two-norm initial, final = 0.434897 5.42147e-06 Force max component initial, final = 0.380561 3.02254e-06 Final line search alpha, max atom move = 1 3.02254e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35933 | 0.35933 | 0.35933 | 0.0 | 82.12 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 6.45 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 3.06 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.11 Other | | 0.03603 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 259716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259716 -515.88613 -515.88613 -42.915332 -267.01389 217.9074 -79.63951 -515.88613 0 259800 -515.88616 -515.88616 -0.71396043 0.010761688 -2.1546443 0.0020013099 -515.88616 0 259900 -515.88616 -515.88616 -0.43430159 -0.40478244 0.32811297 -1.2262353 -515.88616 0 260000 -515.88616 -515.88616 0.5376131 0.86948475 0.11505374 0.62830082 -515.88616 0 260100 -515.88616 -515.88616 -0.012605141 -0.053514435 -0.10272408 0.11842309 -515.88616 0 260121 -515.88616 -515.88616 0.0036249273 -0.010017186 0.016068467 0.0048235018 -515.88616 0 Loop time of 0.365786 on 1 procs for 405 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 = -515.886127445 -515.886159288 -515.886159288 Force two-norm initial, final = 0.28002 1.59889e-05 Force max component initial, final = 0.211203 1.2708e-05 Final line search alpha, max atom move = 1 1.2708e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31898 | 0.31898 | 0.31898 | 0.0 | 87.20 Neigh | 0.0038729 | 0.0038729 | 0.0038729 | 0.0 | 1.06 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.83 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.11 Other | | 0.0321 | | | 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 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 : 260121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260121 -515.84256 -515.84256 8.630044 -401.20302 177.34301 249.75014 -515.84256 0 260200 -515.84287 -515.84287 -3.113115 -2.4697842 -0.13137077 -6.7381902 -515.84287 0 260300 -515.84288 -515.84288 0.65371858 0.39852239 0.80667804 0.75595532 -515.84288 0 260400 -515.84288 -515.84288 0.0074407966 0.079021884 -0.062637246 0.0059377526 -515.84288 0 260500 -515.84288 -515.84288 1.3073567e-05 6.4658882e-06 2.1735155e-05 1.1019657e-05 -515.84288 0 260600 -515.84288 -515.84288 -5.1758253e-08 3.7964785e-07 -5.4231284e-07 7.3902289e-09 -515.84288 0 260649 -515.84288 -515.84288 -7.2123689e-09 -1.9489479e-09 -3.6689328e-09 -1.6019226e-08 -515.84288 0 Loop time of 0.502583 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 = -515.842558724 -515.842877619 -515.842877619 Force two-norm initial, final = 0.406872 1.86292e-11 Force max component initial, final = 0.317335 1.26695e-11 Final line search alpha, max atom move = 1 1.26695e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43014 | 0.43014 | 0.43014 | 0.0 | 85.59 Neigh | 0.012791 | 0.012791 | 0.012791 | 0.0 | 2.55 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 2.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.04435 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 260649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260649 -515.77507 -515.77507 93.326337 -422.7686 157.53411 545.2135 -515.77507 0 260700 -515.77611 -515.77611 10.244269 -3.4930283 16.164579 18.061257 -515.77611 0 260800 -515.77615 -515.77615 0.54052247 -2.4167941 4.9070112 -0.86864963 -515.77615 0 260900 -515.77615 -515.77615 0.02646405 0.13473407 -0.073410551 0.018068628 -515.77615 0 261000 -515.77615 -515.77615 0.069942408 0.080415564 0.066551097 0.062860561 -515.77615 0 261100 -515.77615 -515.77615 0.00028485775 0.0006165326 -3.0294676e-05 0.00026833533 -515.77615 0 261200 -515.77615 -515.77615 7.7574502e-07 1.713041e-06 1.9505273e-06 -1.3363333e-06 -515.77615 0 Loop time of 0.508827 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775066867 -515.776154428 -515.776154428 Force two-norm initial, final = 0.577562 2.33379e-09 Force max component initial, final = 0.431253 1.54285e-09 Final line search alpha, max atom move = 1 1.54285e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42653 | 0.42653 | 0.42653 | 0.0 | 83.83 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 4.71 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 3.00 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.11 Other | | 0.04244 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 261200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261200 -515.71895 -515.71895 354.68032 182.89736 12.699093 868.44449 -515.71895 0 261300 -515.72108 -515.72108 -2.2252714 -1.8166541 -2.6051612 -2.2539988 -515.72108 0 261400 -515.72109 -515.72109 -0.86540883 0.27458712 -1.306045 -1.5647686 -515.72109 0 261500 -515.7211 -515.7211 -0.21858944 0.18901974 -0.43034792 -0.41444013 -515.7211 0 261600 -515.7211 -515.7211 0.62267169 0.62524269 0.85269563 0.39007675 -515.7211 0 261700 -515.7211 -515.7211 0.017880118 0.066483794 -0.016307788 0.0034643488 -515.7211 0 261800 -515.7211 -515.7211 0.024434033 0.065196447 0.036348391 -0.028242741 -515.7211 0 261817 -515.7211 -515.7211 -0.043196548 -0.023355432 -0.053758628 -0.052475584 -515.7211 0 Loop time of 0.557422 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 = -515.718949715 -515.721095263 -515.721095263 Force two-norm initial, final = 0.725839 7.14247e-05 Force max component initial, final = 0.686992 4.25408e-05 Final line search alpha, max atom move = 1 4.25408e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46667 | 0.46667 | 0.46667 | 0.0 | 83.72 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 4.99 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 2.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.10 Other | | 0.04559 | | | 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: 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 = 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 : 261817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261817 -515.63252 -515.63252 280.09869 -238.64588 164.80407 914.1379 -515.63252 0 261900 -515.63528 -515.63528 -35.371111 17.295359 -59.346501 -64.06219 -515.63528 0 262000 -515.6353 -515.6353 -1.8111503 -2.8639114 -2.7205448 0.15100544 -515.6353 0 262100 -515.6353 -515.6353 -0.73329279 0.15713377 -0.7641703 -1.5928418 -515.6353 0 262200 -515.6353 -515.6353 -0.013156478 0.51160618 -0.60773197 0.056656347 -515.6353 0 262300 -515.63531 -515.63531 -0.40402334 -0.50591949 -0.47485357 -0.23129698 -515.63531 0 262400 -515.63531 -515.63531 -0.052237507 0.045150001 -0.20510721 0.0032446865 -515.63531 0 262500 -515.63531 -515.63531 -0.14491923 -0.087662875 -0.17302321 -0.17407162 -515.63531 0 262600 -515.63531 -515.63531 0.0051005289 0.029245751 -0.01123826 -0.0027059043 -515.63531 0 262665 -515.63531 -515.63531 -0.0005286042 -0.0018618537 -0.01517837 0.015454411 -515.63531 0 Loop time of 0.802248 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632521803 -515.635305041 -515.635305041 Force two-norm initial, final = 0.790793 1.73975e-05 Force max component initial, final = 0.723344 1.22274e-05 Final line search alpha, max atom move = 1 1.22274e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68157 | 0.68157 | 0.68157 | 0.0 | 84.96 Neigh | 0.02738 | 0.02738 | 0.02738 | 0.0 | 3.41 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.11 Other | | 0.06894 | | | 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: 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 = 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 : 262665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262665 -515.54873 -515.54873 358.80735 -131.14695 163.67885 1043.8902 -515.54873 0 262700 -515.552 -515.552 -10.646727 -19.997941 -3.6473019 -8.2949371 -515.552 0 262800 -515.55241 -515.55241 -0.87496295 -0.30824743 -2.5266335 0.20999207 -515.55241 0 262900 -515.55241 -515.55241 -1.1822848 -1.8485142 -0.79740991 -0.90093025 -515.55241 0 263000 -515.55241 -515.55241 0.088589889 0.32897834 -0.017764885 -0.045443789 -515.55241 0 263100 -515.55241 -515.55241 0.0011238362 -0.0095936268 0.021086076 -0.0081209407 -515.55241 0 263200 -515.55241 -515.55241 -8.8280164e-06 -0.00080624853 -3.6479274e-05 0.00081624376 -515.55241 0 263208 -515.55241 -515.55241 0.00016675976 0.0001495726 0.00014246044 0.00020824625 -515.55241 0 Loop time of 0.53386 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548733897 -515.552410582 -515.552410582 Force two-norm initial, final = 0.877084 3.24576e-07 Force max component initial, final = 0.826219 1.64811e-07 Final line search alpha, max atom move = 1 1.64811e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44728 | 0.44728 | 0.44728 | 0.0 | 83.78 Neigh | 0.024631 | 0.024631 | 0.024631 | 0.0 | 4.61 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 2.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04528 | | | 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 = 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 : 263208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263208 -515.47492 -515.47492 321.99712 -177.48728 120.51566 1022.963 -515.47492 0 263300 -515.47812 -515.47812 -44.112854 -39.128827 -11.634012 -81.575723 -515.47812 0 263400 -515.47818 -515.47818 -2.7506517 -1.9331834 -4.4375328 -1.8812388 -515.47818 0 263500 -515.47819 -515.47819 -0.11466641 -0.91610376 0.55123727 0.020867276 -515.47819 0 263600 -515.47819 -515.47819 -0.058712169 -0.033556063 -0.058216022 -0.084364422 -515.47819 0 263700 -515.47819 -515.47819 -0.0010670777 -0.0029831374 0.00267157 -0.0028896656 -515.47819 0 263800 -515.47819 -515.47819 -0.00022458372 -0.00040993294 9.7149355e-05 -0.00036096758 -515.47819 0 263900 -515.47819 -515.47819 -5.5061821e-07 -8.5189808e-06 -4.431547e-07 7.3102809e-06 -515.47819 0 263951 -515.47819 -515.47819 -9.1674142e-09 -1.5049727e-07 -3.2083032e-09 1.2620333e-07 -515.47819 0 Loop time of 0.730511 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47492432 -515.478185573 -515.478185573 Force two-norm initial, final = 0.858338 2.03342e-10 Force max component initial, final = 0.809955 1.19209e-10 Final line search alpha, max atom move = 1 1.19209e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5978 | 0.5978 | 0.5978 | 0.0 | 81.83 Neigh | 0.04769 | 0.04769 | 0.04769 | 0.0 | 6.53 Comm | 0.02239 | 0.02239 | 0.02239 | 0.0 | 3.07 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.0617 | | | 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 = 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 : 263951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263951 -515.41288 -515.41288 340.2108 -31.380176 96.366437 955.64615 -515.41288 0 264000 -515.41554 -515.41554 -58.553653 -65.984995 -45.514013 -64.16195 -515.41554 0 264100 -515.41566 -515.41566 1.769904 2.6031456 -0.41424699 3.1208132 -515.41566 0 264200 -515.41566 -515.41566 -0.42465417 -1.6371716 2.3865294 -2.0233203 -515.41566 0 264300 -515.41566 -515.41566 -2.1343038 -2.0633184 -1.5856321 -2.7539609 -515.41566 0 264400 -515.41566 -515.41566 -0.32599467 -0.39778996 -1.5845125 1.0043185 -515.41566 0 264500 -515.41566 -515.41566 -0.0086401681 -0.010135083 -0.017877832 0.0020924109 -515.41566 0 264544 -515.41566 -515.41566 -0.0015032173 0.0037797234 -0.0019275468 -0.0063618286 -515.41566 0 Loop time of 0.610016 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412875856 -515.41565875 -515.41565875 Force two-norm initial, final = 0.78981 6.26416e-06 Force max component initial, final = 0.75689 5.0384e-06 Final line search alpha, max atom move = 1 5.0384e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49557 | 0.49557 | 0.49557 | 0.0 | 81.24 Neigh | 0.042657 | 0.042657 | 0.042657 | 0.0 | 6.99 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05194 | | | 8.51 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: 19494 ave 19494 max 19494 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 = 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 : 264544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264544 -515.36742 -515.36742 353.53203 158.06676 79.299331 823.23002 -515.36742 0 264600 -515.36939 -515.36939 -21.276277 -4.8304879 5.2644255 -64.26277 -515.36939 0 264700 -515.36947 -515.36947 1.1793902 6.8140519 1.6101972 -4.8860786 -515.36947 0 264800 -515.36947 -515.36947 -0.10687337 0.53224714 -2.7487576 1.8958903 -515.36947 0 264900 -515.36947 -515.36947 0.49343181 -0.67407867 -1.0005111 3.1548852 -515.36947 0 265000 -515.36948 -515.36948 -0.15829889 -0.17774968 -0.28772242 -0.0094245766 -515.36948 0 265100 -515.36948 -515.36948 -0.047812301 -0.083141857 -0.04833557 -0.011959476 -515.36948 0 265200 -515.36948 -515.36948 -0.0013926923 0.00045217288 -0.00072931736 -0.0039009325 -515.36948 0 265210 -515.36948 -515.36948 -0.0012369903 -0.0070295978 0.0018100749 0.0015085521 -515.36948 0 Loop time of 0.616036 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367418042 -515.369475011 -515.369475011 Force two-norm initial, final = 0.691906 6.92003e-06 Force max component initial, final = 0.652215 5.57059e-06 Final line search alpha, max atom move = 1 5.57059e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51435 | 0.51435 | 0.51435 | 0.0 | 83.49 Neigh | 0.031678 | 0.031678 | 0.031678 | 0.0 | 5.14 Comm | 0.018395 | 0.018395 | 0.018395 | 0.0 | 2.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.11 Other | | 0.05083 | | | 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 = 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 : 265210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265210 -515.33861 -515.33861 231.50998 29.004732 52.408548 613.11667 -515.33861 0 265300 -515.33966 -515.33966 32.176104 -16.943879 77.033271 36.438919 -515.33966 0 265400 -515.33968 -515.33968 0.5016091 0.072945875 1.1307748 0.30110667 -515.33968 0 265500 -515.33968 -515.33968 0.78965134 1.4408634 1.3400408 -0.41195012 -515.33968 0 265600 -515.33968 -515.33968 -0.17237037 -0.22357944 -0.16129402 -0.13223766 -515.33968 0 265700 -515.33968 -515.33968 0.00050662526 -0.013636663 -0.015273772 0.030430311 -515.33968 0 265776 -515.33968 -515.33968 -0.00017000275 3.0513741e-05 -0.00024648324 -0.00029403874 -515.33968 0 Loop time of 0.517316 on 1 procs for 566 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 = -515.338605405 -515.339677852 -515.339677852 Force two-norm initial, final = 0.504916 5.68597e-07 Force max component initial, final = 0.485892 2.33017e-07 Final line search alpha, max atom move = 1 2.33017e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 83.74 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 4.89 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 2.96 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.04281 | | | 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: 19518 ave 19518 max 19518 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 : 265776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265776 -515.32171 -515.32171 132.59713 -88.390394 32.011448 454.17034 -515.32171 0 265800 -515.32212 -515.32212 29.753085 24.229 61.342574 3.6876812 -515.32212 0 265900 -515.3222 -515.3222 -1.9882935 -1.9003385 -5.3446683 1.2801261 -515.3222 0 266000 -515.3222 -515.3222 -0.64060287 -0.60066884 -0.74095429 -0.58018548 -515.3222 0 266100 -515.3222 -515.3222 -0.32044572 -0.063050276 -0.67271776 -0.22556913 -515.3222 0 266200 -515.3222 -515.3222 -0.011131989 0.12805037 -0.051554122 -0.10989222 -515.3222 0 266300 -515.3222 -515.3222 -0.00055732867 -0.00041289461 -0.00071607666 -0.00054301473 -515.3222 0 266352 -515.3222 -515.3222 -0.00037090684 -0.00063204173 0.00022849152 -0.0007091703 -515.3222 0 Loop time of 0.528908 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321709313 -515.322201975 -515.322201975 Force two-norm initial, final = 0.375728 7.77206e-07 Force max component initial, final = 0.359998 5.62092e-07 Final line search alpha, max atom move = 1 5.62092e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44836 | 0.44836 | 0.44836 | 0.0 | 84.77 Neigh | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.74 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 2.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.11 Other | | 0.04456 | | | 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: 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 : 266352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266352 -515.31639 -515.31639 122.75038 -2.5020494 17.67327 353.07992 -515.31639 0 266400 -515.3166 -515.3166 14.17851 21.154639 -16.953363 38.334255 -515.3166 0 266500 -515.31661 -515.31661 -2.2829966 -2.682497 -1.6806403 -2.4858526 -515.31661 0 266600 -515.31662 -515.31662 -0.062538033 0.013235667 -0.057991763 -0.142858 -515.31662 0 266700 -515.31662 -515.31662 -0.060516838 -0.14601479 -0.11692967 0.081393946 -515.31662 0 266800 -515.31662 -515.31662 0.0002256259 0.00074751466 0.00083824309 -0.00090888006 -515.31662 0 266801 -515.31662 -515.31662 0.0018383511 -0.0085172331 0.0068111684 0.007221118 -515.31662 0 Loop time of 0.408209 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316387142 -515.316615131 -515.316615131 Force two-norm initial, final = 0.283429 1.05737e-05 Force max component initial, final = 0.279903 6.75279e-06 Final line search alpha, max atom move = 1 6.75279e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34541 | 0.34541 | 0.34541 | 0.0 | 84.62 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 4.06 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 2.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.11 Other | | 0.03346 | | | 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: 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 : 266801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266801 -515.32311 -515.32311 110.50504 85.860921 3.6821596 241.97203 -515.32311 0 266900 -515.32318 -515.32318 -0.43431051 -0.72079737 -0.35633198 -0.22580216 -515.32318 0 267000 -515.32319 -515.32319 -1.0235676 -0.41772367 -1.7769022 -0.87607696 -515.32319 0 267100 -515.32319 -515.32319 -0.24046872 -0.33219869 -0.16435924 -0.22484822 -515.32319 0 267200 -515.32319 -515.32319 -0.2323307 -0.328176 -0.25382786 -0.11498822 -515.32319 0 267218 -515.32319 -515.32319 -0.0087765452 -0.030255908 -0.024525877 0.028452149 -515.32319 0 Loop time of 0.399304 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323107057 -515.323185362 -515.323185362 Force two-norm initial, final = 0.204697 4.42648e-05 Force max component initial, final = 0.191843 2.39892e-05 Final line search alpha, max atom move = 1 2.39892e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33979 | 0.33979 | 0.33979 | 0.0 | 85.10 Neigh | 0.013734 | 0.013734 | 0.013734 | 0.0 | 3.44 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 2.86 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.0339 | | | 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 = 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 : 267218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267218 -515.34145 -515.34145 89.706556 167.54467 -8.3446316 109.91963 -515.34145 0 267300 -515.34151 -515.34151 -3.4071379 -3.6046851 -3.0378082 -3.5789203 -515.34151 0 267400 -515.34151 -515.34151 0.034473582 -0.98142207 0.36501348 0.71982934 -515.34151 0 267500 -515.34151 -515.34151 0.058112361 0.52531407 -0.3214754 -0.029501585 -515.34151 0 267600 -515.34151 -515.34151 -0.028063507 0.42756832 0.072283818 -0.58404266 -515.34151 0 267700 -515.34151 -515.34151 -0.006314106 0.007443604 -0.015706302 -0.01067962 -515.34151 0 267752 -515.34151 -515.34151 -1.8813193e-05 0.00010336824 -0.00017646143 1.6653616e-05 -515.34151 0 Loop time of 0.466876 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 = -515.341449969 -515.3415132 -515.3415132 Force two-norm initial, final = 0.165004 5.276e-07 Force max component initial, final = 0.132845 1.39927e-07 Final line search alpha, max atom move = 1 1.39927e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 87.67 Neigh | 0.0042403 | 0.0042403 | 0.0042403 | 0.0 | 0.91 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 2.77 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.03986 | | | 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 = 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 : 267752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267752 -515.37127 -515.37127 -16.221251 77.960252 -22.061592 -104.56241 -515.37127 0 267800 -515.37156 -515.37156 -6.5289182 -14.436784 -1.0517309 -4.0982399 -515.37156 0 267900 -515.37157 -515.37157 -1.8603776 -2.3690284 -1.8065192 -1.4055852 -515.37157 0 268000 -515.37157 -515.37157 -2.2951867 -2.9714487 -1.738188 -2.1759235 -515.37157 0 268100 -515.37157 -515.37157 -1.84392 -1.5255744 -1.8601925 -2.145993 -515.37157 0 268200 -515.37157 -515.37157 -0.1840479 -0.2509844 -0.030022509 -0.27113679 -515.37157 0 268300 -515.37157 -515.37157 -0.024763675 0.2175339 -0.060845228 -0.2309797 -515.37157 0 268400 -515.37157 -515.37157 -0.041074744 -0.060784033 -0.058922978 -0.0035172223 -515.37157 0 268401 -515.37157 -515.37157 0.012228869 0.045698395 0.024099791 -0.03311158 -515.37157 0 Loop time of 0.595602 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 = -515.37127003 -515.371568267 -515.371568267 Force two-norm initial, final = 0.137596 7.02182e-05 Force max component initial, final = 0.0829109 3.62334e-05 Final line search alpha, max atom move = 1 3.62334e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51711 | 0.51711 | 0.51711 | 0.0 | 86.82 Neigh | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 1.65 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.10 Other | | 0.05119 | | | 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: 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 : 268401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268401 -515.4157 -515.4157 -173.89807 -105.32799 -34.415552 -381.95067 -515.4157 0 268500 -515.41669 -515.41669 -17.851551 -23.326192 -19.967365 -10.261095 -515.41669 0 268600 -515.41669 -515.41669 -0.33118493 -0.18165306 -0.49375966 -0.31814207 -515.41669 0 268700 -515.41669 -515.41669 0.032303623 0.013763322 -0.022942212 0.10608976 -515.41669 0 268750 -515.41669 -515.41669 0.00094340247 -0.002060964 -0.001322126 0.0062132975 -515.41669 0 Loop time of 0.334403 on 1 procs for 349 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.415698917 -515.416691173 -515.416691173 Force two-norm initial, final = 0.345988 7.51635e-06 Force max component initial, final = 0.302847 4.92638e-06 Final line search alpha, max atom move = 1 4.92638e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27264 | 0.27264 | 0.27264 | 0.0 | 81.53 Neigh | 0.024324 | 0.024324 | 0.024324 | 0.0 | 7.27 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 3.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.02687 | | | 8.04 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: 19494 ave 19494 max 19494 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 : 268750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268750 -515.47515 -515.47515 -195.72816 11.081297 -32.529179 -565.73659 -515.47515 0 268800 -515.47664 -515.47664 4.4959208 7.2415187 -11.166742 17.412986 -515.47664 0 268900 -515.4767 -515.4767 -0.66787945 -1.1095924 -0.56803712 -0.32600879 -515.4767 0 269000 -515.4767 -515.4767 -0.75929766 -0.77505244 -1.5799047 0.077064178 -515.4767 0 269100 -515.4767 -515.4767 -0.42527801 -0.39586711 -0.91041188 0.030444969 -515.4767 0 269200 -515.4767 -515.4767 0.036758303 0.033919688 0.040240971 0.03611425 -515.4767 0 269298 -515.4767 -515.4767 0.0065758494 0.00529891 0.0027850411 0.011643597 -515.4767 0 Loop time of 0.547639 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.475148596 -515.476697177 -515.476697177 Force two-norm initial, final = 0.480001 1.92929e-05 Force max component initial, final = 0.448492 9.23081e-06 Final line search alpha, max atom move = 1 9.23081e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45265 | 0.45265 | 0.45265 | 0.0 | 82.65 Neigh | 0.031615 | 0.031615 | 0.031615 | 0.0 | 5.77 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.02 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04622 | | | 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 = 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 : 269298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269298 -515.5445 -515.5445 -183.47095 167.50623 -31.95126 -685.96782 -515.5445 0 269300 -515.5446 -515.5446 -110.42944 -179.45286 -155.55115 3.7156819 -515.5446 0 269400 -515.54642 -515.54642 -36.726812 -45.365192 -32.693667 -32.121579 -515.54642 0 269500 -515.54644 -515.54644 1.191238 -0.50887604 1.8955043 2.1870858 -515.54644 0 269600 -515.54644 -515.54644 0.58668911 0.50316638 0.8346086 0.42229235 -515.54644 0 269700 -515.54644 -515.54644 -0.0075374683 0.028169548 -0.065934039 0.015152086 -515.54644 0 269761 -515.54644 -515.54644 0.00064211693 0.0026367448 0.0034794746 -0.0041898686 -515.54644 0 Loop time of 0.475596 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.544499784 -515.546437161 -515.546437161 Force two-norm initial, final = 0.588853 5.44722e-06 Force max component initial, final = 0.543698 3.32117e-06 Final line search alpha, max atom move = 1 3.32117e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39198 | 0.39198 | 0.39198 | 0.0 | 82.42 Neigh | 0.028535 | 0.028535 | 0.028535 | 0.0 | 6.00 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.0401 | | | 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: 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 = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269761 -515.61984 -515.61984 -263.23008 83.168938 -78.03783 -794.82135 -515.61984 0 269800 -515.62214 -515.62214 -21.539155 -5.325439 -47.762598 -11.529426 -515.62214 0 269900 -515.62229 -515.62229 -3.9606769 0.97724902 -16.605533 3.7462534 -515.62229 0 270000 -515.6223 -515.6223 -0.40244444 -0.38373003 -0.59135884 -0.23224447 -515.6223 0 270100 -515.6223 -515.6223 -0.1383717 -0.037714579 -0.19001605 -0.18738449 -515.6223 0 270200 -515.6223 -515.6223 0.11562245 0.10867666 0.15573129 0.082459394 -515.6223 0 270300 -515.6223 -515.6223 0.014748501 0.015348465 0.0177701 0.011126938 -515.6223 0 270400 -515.6223 -515.6223 0.0014363209 0.0020478525 0.0019052547 0.00035585549 -515.6223 0 270500 -515.6223 -515.6223 -5.4308694e-05 -6.0010332e-05 -4.9066596e-05 -5.3849154e-05 -515.6223 0 270534 -515.6223 -515.6223 -9.4910098e-07 -1.0901273e-06 -8.0016112e-07 -9.5701452e-07 -515.6223 0 Loop time of 0.761556 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619842368 -515.622298867 -515.622298867 Force two-norm initial, final = 0.666861 1.32034e-09 Force max component initial, final = 0.629849 8.63575e-10 Final line search alpha, max atom move = 1 8.63575e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63285 | 0.63285 | 0.63285 | 0.0 | 83.10 Neigh | 0.040994 | 0.040994 | 0.040994 | 0.0 | 5.38 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 3.01 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.06385 | | | 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 = 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 : 270534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270534 -515.69792 -515.69792 -255.20582 107.28421 -108.876 -764.02566 -515.69792 0 270600 -515.70012 -515.70012 -20.595627 29.024863 19.136384 -109.94813 -515.70012 0 270700 -515.70018 -515.70018 4.6584335 7.2861003 1.096544 5.5926562 -515.70018 0 270800 -515.70019 -515.70019 -0.057405043 -0.0088707178 -0.12967129 -0.03367312 -515.70019 0 270900 -515.70019 -515.70019 -0.00066849021 0.0049180972 -0.0079114062 0.00098783833 -515.70019 0 270942 -515.70019 -515.70019 -0.0037718487 -0.014270979 -0.024949178 0.027904611 -515.70019 0 Loop time of 0.437103 on 1 procs for 408 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69791754 -515.70018689 -515.70018689 Force two-norm initial, final = 0.646582 3.19287e-05 Force max component initial, final = 0.605288 2.21086e-05 Final line search alpha, max atom move = 1 2.21086e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33832 | 0.33832 | 0.33832 | 0.0 | 77.40 Neigh | 0.049469 | 0.049469 | 0.049469 | 0.0 | 11.32 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.03448 | | | 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: 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 = 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 : 270942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270942 -515.76886 -515.76886 -198.03346 176.80847 -144.08894 -626.81991 -515.76886 0 271000 -515.77039 -515.77039 -3.0433833 -61.024933 -19.533903 71.428686 -515.77039 0 271100 -515.77043 -515.77043 -1.1802926 -3.4210315 2.079274 -2.1991205 -515.77043 0 271200 -515.77043 -515.77043 1.704995 1.7602904 1.6670109 1.6876837 -515.77043 0 271300 -515.77043 -515.77043 0.009530615 0.1057568 -0.22560007 0.14843511 -515.77043 0 271348 -515.77043 -515.77043 -0.016389322 -0.0085370448 -0.018173548 -0.022457374 -515.77043 0 Loop time of 0.425834 on 1 procs for 406 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 = -515.768859327 -515.770428957 -515.770428957 Force two-norm initial, final = 0.552506 5.17496e-05 Force max component initial, final = 0.496468 1.77887e-05 Final line search alpha, max atom move = 1 1.77887e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 82.33 Neigh | 0.025272 | 0.025272 | 0.025272 | 0.0 | 5.93 Comm | 0.01313 | 0.01313 | 0.01313 | 0.0 | 3.08 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.03626 | | | 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 = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271348 -515.82123 -515.82123 -202.01744 138.19833 -186.193 -558.05766 -515.82123 0 271400 -515.82227 -515.82227 -5.0897954 18.050503 -1.2415735 -32.078316 -515.82227 0 271500 -515.82232 -515.82232 -1.0903258 0.77857092 -1.3461221 -2.7034263 -515.82232 0 271600 -515.82232 -515.82232 0.46473014 0.61881627 0.38627452 0.38909964 -515.82232 0 271700 -515.82232 -515.82232 0.21736033 0.29343537 0.093340694 0.26530493 -515.82232 0 271800 -515.82232 -515.82232 -0.0045368277 -0.0017644641 -0.002758656 -0.009087363 -515.82232 0 Loop time of 0.443422 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821231215 -515.822322181 -515.822322181 Force two-norm initial, final = 0.49437 8.76802e-06 Force max component initial, final = 0.441924 7.19673e-06 Final line search alpha, max atom move = 1 7.19673e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37202 | 0.37202 | 0.37202 | 0.0 | 83.90 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 4.63 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 2.95 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.11 Other | | 0.03723 | | | 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 = 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 : 271800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271800 -515.84798 -515.84798 -199.27863 71.885901 -164.26064 -505.46115 -515.84798 0 271900 -515.84863 -515.84863 2.6761094 -4.5796079 -7.8130872 20.421023 -515.84863 0 272000 -515.84864 -515.84864 3.564285 4.9558514 2.5451236 3.19188 -515.84864 0 272100 -515.84864 -515.84864 0.56587271 1.3514949 -0.10724755 0.45337074 -515.84864 0 272200 -515.84864 -515.84864 1.304342 1.3288589 1.2941928 1.2899744 -515.84864 0 272300 -515.84864 -515.84864 0.00018929756 -0.00025556023 0.00011970111 0.00070375181 -515.84864 0 272400 -515.84864 -515.84864 8.3678723e-06 0.0001129813 -4.9977905e-05 -3.7899782e-05 -515.84864 0 272428 -515.84864 -515.84864 1.7209625e-05 1.7297158e-05 1.4702252e-05 1.9629465e-05 -515.84864 0 Loop time of 0.650805 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847975516 -515.848644833 -515.848644833 Force two-norm initial, final = 0.431151 2.61859e-08 Force max component initial, final = 0.400198 1.55422e-08 Final line search alpha, max atom move = 1 1.55422e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53373 | 0.53373 | 0.53373 | 0.0 | 82.01 Neigh | 0.041505 | 0.041505 | 0.041505 | 0.0 | 6.38 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 3.07 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05485 | | | 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 = 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 : 272428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272428 -515.84456 -515.84456 -125.76059 11.803556 -113.83515 -275.25019 -515.84456 0 272500 -515.84466 -515.84466 -2.1117744 -3.0195331 5.9192162 -9.2350064 -515.84466 0 272600 -515.84467 -515.84467 -0.5498957 1.4303506 -0.56369405 -2.5163436 -515.84467 0 272700 -515.84467 -515.84467 0.15362135 0.059045096 -0.63367724 1.0354962 -515.84467 0 272800 -515.84467 -515.84467 -0.047167482 0.030589624 -0.026285125 -0.14580694 -515.84467 0 272900 -515.84467 -515.84467 -0.0071530844 0.0032988458 -0.021057527 -0.0037005724 -515.84467 0 272927 -515.84467 -515.84467 0.0048490261 0.0048488736 0.0029221474 0.0067760572 -515.84467 0 Loop time of 0.491626 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844555721 -515.844673504 -515.844673504 Force two-norm initial, final = 0.237314 7.8741e-06 Force max component initial, final = 0.217884 5.36392e-06 Final line search alpha, max atom move = 1 5.36392e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.411 | 0.411 | 0.411 | 0.0 | 83.60 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 4.80 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.04177 | | | 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: 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 : 272927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272927 -515.8082 -515.8082 -0.91525709 -41.745802 -46.544403 85.544434 -515.8082 0 273000 -515.80846 -515.80846 1.7032603 -7.5226015 3.0624478 9.5699346 -515.80846 0 273085 -515.80846 -515.80846 -0.0051534385 -0.019400855 0.0047838139 -0.00084327412 -515.80846 0 Loop time of 0.153072 on 1 procs for 158 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.808198133 -515.808463626 -515.808463626 Force two-norm initial, final = 0.122106 5.53113e-05 Force max component initial, final = 0.067709 1.53567e-05 Final line search alpha, max atom move = 1 1.53567e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12833 | 0.12833 | 0.12833 | 0.0 | 83.83 Neigh | 0.0069203 | 0.0069203 | 0.0069203 | 0.0 | 4.52 Comm | 0.0045507 | 0.0045507 | 0.0045507 | 0.0 | 2.97 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.11 Other | | 0.01309 | | | 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: 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 = 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 : 273085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273085 -515.74153 -515.74153 130.28378 -83.313366 22.347825 451.81689 -515.74153 0 273100 -515.74263 -515.74263 -14.923892 27.512033 -36.875125 -35.408584 -515.74263 0 273200 -515.74286 -515.74286 13.364698 12.044733 1.6494982 26.399861 -515.74286 0 273300 -515.74287 -515.74287 0.65214167 0.19703664 1.7814556 -0.02206727 -515.74287 0 273400 -515.74287 -515.74287 -1.0925431 -1.9281141 -0.59285319 -0.75666182 -515.74287 0 273500 -515.74287 -515.74287 -1.4238857 -0.92016029 -1.6992422 -1.6522546 -515.74287 0 273600 -515.74287 -515.74287 -0.00018010204 6.964717e-06 -0.00019747698 -0.00034979386 -515.74287 0 273700 -515.74287 -515.74287 -6.383607e-05 -0.00012000805 -0.00013063211 5.9131958e-05 -515.74287 0 273704 -515.74287 -515.74287 -0.00011843597 -0.00021291022 2.6621306e-06 -0.00014505983 -515.74287 0 Loop time of 0.563248 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741533006 -515.742868607 -515.742868607 Force two-norm initial, final = 0.401239 2.04581e-07 Force max component initial, final = 0.357625 1.68568e-07 Final line search alpha, max atom move = 1 1.68568e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47692 | 0.47692 | 0.47692 | 0.0 | 84.67 Neigh | 0.023287 | 0.023287 | 0.023287 | 0.0 | 4.13 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.04611 | | | 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 = 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 : 273704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273704 -515.6525 -515.6525 245.13064 -91.449518 79.378556 747.46289 -515.6525 0 273800 -515.65533 -515.65533 -24.163207 -21.234499 -36.497237 -14.757884 -515.65533 0 273900 -515.65535 -515.65535 0.23084057 1.8188706 0.51814764 -1.6444966 -515.65535 0 274000 -515.65536 -515.65536 -0.76051102 -0.79878392 -0.34679801 -1.1359511 -515.65536 0 274100 -515.65536 -515.65536 -0.15052747 -0.21352472 -0.18777542 -0.05028227 -515.65536 0 274200 -515.65536 -515.65536 0.0013173819 0.001379194 0.00099099189 0.0015819598 -515.65536 0 274300 -515.65536 -515.65536 -0.00012299194 0.00014823804 -0.00022161269 -0.00029560116 -515.65536 0 274339 -515.65536 -515.65536 -2.1661597e-05 3.5065357e-05 -1.5850397e-05 -8.4199752e-05 -515.65536 0 Loop time of 0.589673 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65250049 -515.655355511 -515.655355511 Force two-norm initial, final = 0.644195 7.34277e-08 Force max component initial, final = 0.591738 6.66528e-08 Final line search alpha, max atom move = 1 6.66528e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49079 | 0.49079 | 0.49079 | 0.0 | 83.23 Neigh | 0.033866 | 0.033866 | 0.033866 | 0.0 | 5.74 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.94 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.04697 | | | 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 = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274339 -515.55172 -515.55172 368.48419 -20.900094 153.48173 972.87094 -515.55172 0 274400 -515.55565 -515.55565 38.749666 85.569419 -57.643033 88.322613 -515.55565 0 274500 -515.55583 -515.55583 4.3193514 2.0221051 1.9732404 8.9627086 -515.55583 0 274600 -515.55583 -515.55583 -0.97607035 -1.3536409 1.3795346 -2.9541047 -515.55583 0 274700 -515.55583 -515.55583 0.2463772 -0.4827637 0.56752162 0.65437366 -515.55583 0 274797 -515.55583 -515.55583 0.0034424933 0.00075669384 -0.0042828973 0.013853683 -515.55583 0 Loop time of 0.430984 on 1 procs for 458 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551720615 -515.555828904 -515.555828904 Force two-norm initial, final = 0.830126 2.98365e-05 Force max component initial, final = 0.770391 1.09698e-05 Final line search alpha, max atom move = 1 1.09698e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34731 | 0.34731 | 0.34731 | 0.0 | 80.58 Neigh | 0.036506 | 0.036506 | 0.036506 | 0.0 | 8.47 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 3.08 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.10 Other | | 0.03341 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 274797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274797 -515.44877 -515.44877 388.8293 -25.88667 158.73209 1033.6425 -515.44877 0 274800 -515.44951 -515.44951 809.06883 531.49463 306.59799 1589.1139 -515.44951 0 274900 -515.45319 -515.45319 12.636923 21.998315 6.2552124 9.657242 -515.45319 0 275000 -515.45322 -515.45322 7.8380306 11.829513 7.5519517 4.1326268 -515.45322 0 275100 -515.45322 -515.45322 0.33190997 -0.11052548 -0.40655905 1.5128144 -515.45322 0 275200 -515.45322 -515.45322 -0.054239109 -0.085064041 -0.03223908 -0.045414207 -515.45322 0 275260 -515.45322 -515.45322 0.006560902 0.0034285773 0.0096271919 0.0066269368 -515.45322 0 Loop time of 0.446872 on 1 procs for 463 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 = -515.448769953 -515.453217864 -515.453217864 Force two-norm initial, final = 0.880927 1.01311e-05 Force max component initial, final = 0.818791 7.62843e-06 Final line search alpha, max atom move = 1 7.62843e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36798 | 0.36798 | 0.36798 | 0.0 | 82.34 Neigh | 0.028732 | 0.028732 | 0.028732 | 0.0 | 6.43 Comm | 0.013374 | 0.013374 | 0.013374 | 0.0 | 2.99 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03629 | | | 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: 19510 ave 19510 max 19510 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 : 275260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275260 -515.34745 -515.34745 292.91908 -193.94718 100.30199 972.40243 -515.34745 0 275300 -515.35104 -515.35104 -64.996369 -67.892771 -90.769698 -36.326638 -515.35104 0 275400 -515.35133 -515.35133 -18.575652 -3.6313938 -8.7253807 -43.370182 -515.35133 0 275500 -515.35134 -515.35134 0.84345282 1.640557 3.2469222 -2.3571208 -515.35134 0 275600 -515.35134 -515.35134 0.44133347 -1.4346766 2.8001905 -0.041513547 -515.35134 0 275700 -515.35134 -515.35134 0.19542462 0.20729425 0.1449524 0.2340272 -515.35134 0 275800 -515.35134 -515.35134 0.0051800638 0.0038040959 0.007602606 0.0041334894 -515.35134 0 275821 -515.35134 -515.35134 -0.012040101 -0.029116418 0.0063544267 -0.013358313 -515.35134 0 Loop time of 0.518132 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 = -515.347449251 -515.351337574 -515.351337574 Force two-norm initial, final = 0.837876 2.93811e-05 Force max component initial, final = 0.770544 2.30815e-05 Final line search alpha, max atom move = 1 2.30815e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42482 | 0.42482 | 0.42482 | 0.0 | 81.99 Neigh | 0.036371 | 0.036371 | 0.036371 | 0.0 | 7.02 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 3.00 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.0408 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 275821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275821 -515.24984 -515.24984 281.28832 -174.96385 68.775471 950.05335 -515.24984 0 275900 -515.25341 -515.25341 39.042042 4.3383214 -38.50495 151.29275 -515.25341 0 276000 -515.25347 -515.25347 -2.5703053 -5.1526754 0.1412871 -2.6995277 -515.25347 0 276100 -515.25347 -515.25347 -1.146231 -0.39882212 -2.5836548 -0.45621617 -515.25347 0 276200 -515.25347 -515.25347 -0.12335525 -0.086416534 -0.14789866 -0.13575057 -515.25347 0 276300 -515.25347 -515.25347 -0.021029594 -0.079850013 0.063708046 -0.046946814 -515.25347 0 276400 -515.25347 -515.25347 -0.007318671 0.0047872729 -0.0049173571 -0.021825929 -515.25347 0 276480 -515.25347 -515.25347 -0.0021044859 0.001493096 -0.0039797986 -0.003826755 -515.25347 0 Loop time of 0.668091 on 1 procs for 659 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 = -515.249842433 -515.253466961 -515.253466961 Force two-norm initial, final = 0.811715 4.68116e-06 Force max component initial, final = 0.753045 3.1554e-06 Final line search alpha, max atom move = 1 3.1554e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5545 | 0.5545 | 0.5545 | 0.0 | 83.00 Neigh | 0.038862 | 0.038862 | 0.038862 | 0.0 | 5.82 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05441 | | | 8.14 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 = 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 : 276480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276480 -515.16337 -515.16337 291.6975 -42.028306 10.378113 906.7427 -515.16337 0 276500 -515.16607 -515.16607 -13.88904 -29.786836 -77.409864 65.529581 -515.16607 0 276600 -515.1666 -515.1666 -1.2833727 3.2515178 -6.9332502 -0.16838559 -515.1666 0 276700 -515.16661 -515.16661 1.1798199 2.8850509 0.1387309 0.51567797 -515.16661 0 276800 -515.16661 -515.16661 -0.038879335 -0.034672433 -0.10143985 0.019474275 -515.16661 0 276900 -515.16661 -515.16661 -3.5323969e-05 0.00063945735 -3.7842676e-05 -0.00070758658 -515.16661 0 276996 -515.16661 -515.16661 7.1150954e-06 4.0820864e-06 5.8751602e-06 1.138804e-05 -515.16661 0 Loop time of 0.592427 on 1 procs for 516 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 = -515.16337346 -515.166611516 -515.166611516 Force two-norm initial, final = 0.758801 1.07735e-08 Force max component initial, final = 0.718924 9.02874e-09 Final line search alpha, max atom move = 1 9.02874e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4728 | 0.4728 | 0.4728 | 0.0 | 79.81 Neigh | 0.046676 | 0.046676 | 0.046676 | 0.0 | 7.88 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.05299 | | | 8.94 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 = 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 : 276996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276996 -515.09517 -515.09517 305.17879 128.08454 -47.296627 834.74846 -515.09517 0 277000 -515.09583 -515.09583 -562.59999 -1129.6847 -975.60461 417.48931 -515.09583 0 277100 -515.09785 -515.09785 -5.3059643 -8.2700283 -6.4790916 -1.1687731 -515.09785 0 277200 -515.09786 -515.09786 0.7671475 2.2095116 -1.4606002 1.5525311 -515.09786 0 277300 -515.09786 -515.09786 -0.48650082 -1.0996854 -0.41332693 0.053509907 -515.09786 0 277400 -515.09786 -515.09786 -0.46601572 -0.36856745 -0.57664409 -0.45283562 -515.09786 0 277500 -515.09786 -515.09786 -0.0029664342 -0.0027213687 -0.010444308 0.004266374 -515.09786 0 277543 -515.09786 -515.09786 0.00020486921 -0.00079745269 0.00053884868 0.00087321163 -515.09786 0 Loop time of 0.595366 on 1 procs for 547 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095169186 -515.09785832 -515.09785832 Force two-norm initial, final = 0.70245 1.47571e-06 Force max component initial, final = 0.662052 6.92551e-07 Final line search alpha, max atom move = 1 6.92551e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49564 | 0.49564 | 0.49564 | 0.0 | 83.25 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 4.63 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.09 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.05304 | | | 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: 19510 ave 19510 max 19510 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 : 277543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277543 -515.04899 -515.04899 250.61681 126.40671 -71.15409 696.59781 -515.04899 0 277600 -515.05069 -515.05069 7.6174682 -3.7647927 9.3595005 17.257697 -515.05069 0 277700 -515.05075 -515.05075 1.0683931 6.7395985 -1.1077295 -2.4266896 -515.05075 0 277800 -515.05075 -515.05075 0.32516782 -2.7078981 4.075011 -0.39160945 -515.05075 0 277900 -515.05075 -515.05075 -1.3723184 -0.51884665 0.64789592 -4.2460044 -515.05075 0 277965 -515.05075 -515.05075 -0.0084667672 -0.0053593686 -0.0087424118 -0.011298521 -515.05075 0 Loop time of 0.455425 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.0489881 -515.050749518 -515.050749518 Force two-norm initial, final = 0.586462 1.47292e-05 Force max component initial, final = 0.552668 8.96386e-06 Final line search alpha, max atom move = 1 8.96386e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36439 | 0.36439 | 0.36439 | 0.0 | 80.01 Neigh | 0.038716 | 0.038716 | 0.038716 | 0.0 | 8.50 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 3.14 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.0375 | | | 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: 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 = 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 : 277965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277965 -515.02098 -515.02098 109.97001 -99.202928 -66.146743 495.2597 -515.02098 0 278000 -515.02164 -515.02164 -60.452199 -121.86537 20.85519 -80.346422 -515.02164 0 278100 -515.02175 -515.02175 -4.6815433 -4.4261253 -7.6901239 -1.9283806 -515.02175 0 278200 -515.02175 -515.02175 -0.74347564 -0.08688152 -1.7327328 -0.41081261 -515.02175 0 278300 -515.02175 -515.02175 0.13504066 0.32574735 0.022010254 0.057364389 -515.02175 0 278336 -515.02175 -515.02175 2.9232755e-05 -0.005333192 -0.0052186085 0.010639499 -515.02175 0 Loop time of 0.39556 on 1 procs for 371 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 = -515.020984358 -515.021754652 -515.021754652 Force two-norm initial, final = 0.415241 2.31161e-05 Force max component initial, final = 0.393042 8.44296e-06 Final line search alpha, max atom move = 1 8.44296e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32545 | 0.32545 | 0.32545 | 0.0 | 82.28 Neigh | 0.023975 | 0.023975 | 0.023975 | 0.0 | 6.06 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 3.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03371 | | | 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 = 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 : 278336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278336 -515.00797 -515.00797 98.320066 -47.595537 -36.823057 379.37879 -515.00797 0 278400 -515.00832 -515.00832 -33.241688 -13.343908 -48.047071 -38.334086 -515.00832 0 278500 -515.00833 -515.00833 3.9256512 7.030571 1.7765077 2.969875 -515.00833 0 278600 -515.00834 -515.00834 -0.50882475 -1.913969 0.2933624 0.094132299 -515.00834 0 278700 -515.00834 -515.00834 0.55268578 0.51634292 1.1461268 -0.0044123844 -515.00834 0 278800 -515.00834 -515.00834 0.009296614 0.010042356 0.021366186 -0.0035186997 -515.00834 0 278845 -515.00834 -515.00834 -0.00014866087 -0.0004249871 -7.1484304e-05 5.0488785e-05 -515.00834 0 Loop time of 0.539628 on 1 procs for 509 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 = -515.007971788 -515.008335686 -515.008335686 Force two-norm initial, final = 0.309861 3.50024e-07 Force max component initial, final = 0.301128 3.3738e-07 Final line search alpha, max atom move = 1 3.3738e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46141 | 0.46141 | 0.46141 | 0.0 | 85.51 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.55 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 2.85 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.0484 | | | 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: 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 = 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 : 278845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278845 -515.0104 -515.0104 100.06299 45.97123 2.2639918 251.95374 -515.0104 0 278900 -515.0105 -515.0105 -1.8888144 -0.62131804 -5.4192834 0.37415811 -515.0105 0 279000 -515.01051 -515.01051 0.4339693 0.22682887 1.1053427 -0.030263669 -515.01051 0 279100 -515.01051 -515.01051 0.026719789 -0.12240157 -0.14457391 0.34713485 -515.01051 0 279157 -515.01051 -515.01051 -0.0094643662 0.0081987536 -0.08203043 0.045438578 -515.01051 0 Loop time of 0.299009 on 1 procs for 312 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 = -515.010398873 -515.010510692 -515.010510692 Force two-norm initial, final = 0.204574 7.54548e-05 Force max component initial, final = 0.200011 6.51268e-05 Final line search alpha, max atom move = 1 6.51268e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25401 | 0.25401 | 0.25401 | 0.0 | 84.95 Neigh | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.51 Comm | 0.0085375 | 0.0085375 | 0.0085375 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.11 Other | | 0.02561 | | | 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 = 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 : 279157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279157 -515.02782 -515.02782 82.709312 130.96215 40.293044 76.872742 -515.02782 0 279200 -515.02785 -515.02785 -0.56300679 -0.69978675 -0.53670437 -0.45252925 -515.02785 0 279300 -515.02785 -515.02785 -0.078428776 0.012441767 -0.094676966 -0.15305113 -515.02785 0 279400 -515.02785 -515.02785 -0.0020584939 -0.006579271 0.021347671 -0.020943882 -515.02785 0 279500 -515.02785 -515.02785 -0.00063817449 0.0034340336 -0.0011759162 -0.0041726409 -515.02785 0 279600 -515.02785 -515.02785 1.2003584e-08 -9.8093853e-08 3.5611131e-08 9.8493473e-08 -515.02785 0 279607 -515.02785 -515.02785 1.7669465e-06 -4.6694558e-06 6.0661511e-06 3.9041441e-06 -515.02785 0 Loop time of 0.439476 on 1 procs for 450 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 = -515.02782427 -515.027852218 -515.027852218 Force two-norm initial, final = 0.127965 6.84341e-09 Force max component initial, final = 0.103973 4.81628e-09 Final line search alpha, max atom move = 1 4.81628e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38538 | 0.38538 | 0.38538 | 0.0 | 87.69 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.17 Comm | 0.0123 | 0.0123 | 0.0123 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.11 Other | | 0.04044 | | | 9.20 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 = 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 : 279607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279607 -515.05931 -515.05931 23.01987 169.13821 64.665733 -164.74434 -515.05931 0 279700 -515.05956 -515.05956 1.7193234 -2.9388118 0.7422878 7.3544942 -515.05956 0 279800 -515.05956 -515.05956 0.12539628 0.40335289 -0.024037396 -0.0031266629 -515.05956 0 279900 -515.05956 -515.05956 0.0014919639 0.007529251 0.0028726084 -0.0059259677 -515.05956 0 279976 -515.05956 -515.05956 -4.5476589e-06 0.00012690264 9.3377158e-05 -0.00023392278 -515.05956 0 Loop time of 0.38195 on 1 procs for 369 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 = -515.059311177 -515.059558743 -515.059558743 Force two-norm initial, final = 0.206487 2.27625e-07 Force max component initial, final = 0.134288 1.85734e-07 Final line search alpha, max atom move = 1 1.85734e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31614 | 0.31614 | 0.31614 | 0.0 | 82.77 Neigh | 0.020334 | 0.020334 | 0.020334 | 0.0 | 5.32 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.11 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.11 Other | | 0.03312 | | | 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: 19494 ave 19494 max 19494 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 : 279976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279976 -515.1061 -515.1061 -178.58655 -67.435898 55.248881 -523.57263 -515.1061 0 280000 -515.1072 -515.1072 -24.902499 -26.519235 -0.48983504 -47.698427 -515.1072 0 280100 -515.10734 -515.10734 0.27309595 -0.78542701 1.1996343 0.40508061 -515.10734 0 280200 -515.10734 -515.10734 -0.29089011 0.14598575 0.48175045 -1.5004065 -515.10734 0 280279 -515.10734 -515.10734 -0.042972516 -0.083371136 0.0072710762 -0.052817488 -515.10734 0 Loop time of 0.335135 on 1 procs for 303 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 = -515.106104599 -515.107343755 -515.107343755 Force two-norm initial, final = 0.443129 8.58271e-05 Force max component initial, final = 0.415675 6.61781e-05 Final line search alpha, max atom move = 1 6.61781e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26979 | 0.26979 | 0.26979 | 0.0 | 80.50 Neigh | 0.025323 | 0.025323 | 0.025323 | 0.0 | 7.56 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 3.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.10 Other | | 0.02865 | | | 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 = 49 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 : 280279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280279 -515.17232 -515.17232 -328.686 -171.32339 7.9357979 -822.67041 -515.17232 0 280300 -515.17449 -515.17449 -17.172058 -17.053415 -39.805515 5.3427548 -515.17449 0 280400 -515.17499 -515.17499 13.589989 0.74753808 25.883884 14.138545 -515.17499 0 280500 -515.17499 -515.17499 0.27651161 -1.9391822 0.37495073 2.3937663 -515.17499 0 280600 -515.17499 -515.17499 -0.25882882 -0.26878383 -0.32908863 -0.17861401 -515.17499 0 280700 -515.17499 -515.17499 0.0013041558 -0.0068135249 -0.025574621 0.036300613 -515.17499 0 280705 -515.17499 -515.17499 0.014049517 0.01934697 0.0043289843 0.018472595 -515.17499 0 Loop time of 0.46735 on 1 procs for 426 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 = -515.172322623 -515.174992931 -515.174992931 Force two-norm initial, final = 0.695255 2.30405e-05 Force max component initial, final = 0.652993 1.53521e-05 Final line search alpha, max atom move = 1 1.53521e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37764 | 0.37764 | 0.37764 | 0.0 | 80.80 Neigh | 0.03169 | 0.03169 | 0.03169 | 0.0 | 6.78 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 3.10 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04292 | | | 9.18 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: 19510 ave 19510 max 19510 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 : 280705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280705 -515.25632 -515.25632 -365.77072 -47.69734 -58.026073 -991.58874 -515.25632 0 280800 -515.26002 -515.26002 -40.500819 53.617952 -78.724982 -96.395427 -515.26002 0 280900 -515.26005 -515.26005 -1.6348356 -6.185602 0.3088628 0.97223259 -515.26005 0 281000 -515.26005 -515.26005 2.6951562 4.7022354 1.5346508 1.8485823 -515.26005 0 281100 -515.26005 -515.26005 -0.15104611 0.0025706594 -0.24884018 -0.20686881 -515.26005 0 281200 -515.26005 -515.26005 0.01235368 0.0034427752 0.10785655 -0.074238287 -515.26005 0 281300 -515.26005 -515.26005 0.042030165 0.039161182 0.10881755 -0.021888239 -515.26005 0 281400 -515.26005 -515.26005 -0.029127751 -0.023335476 -0.02903323 -0.035014547 -515.26005 0 281426 -515.26005 -515.26005 -0.0015021417 0.020478289 -0.069298366 0.044313652 -515.26005 0 Loop time of 0.790192 on 1 procs for 721 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 = -515.256317053 -515.260048343 -515.260048343 Force two-norm initial, final = 0.822468 6.75828e-05 Force max component initial, final = 0.786799 5.49647e-05 Final line search alpha, max atom move = 1 5.49647e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65166 | 0.65166 | 0.65166 | 0.0 | 82.47 Neigh | 0.041694 | 0.041694 | 0.041694 | 0.0 | 5.28 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.14 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.11 Other | | 0.07105 | | | 8.99 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: 19510 ave 19510 max 19510 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 = 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 : 281426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281426 -515.35189 -515.35189 -359.7199 89.985184 -94.295224 -1074.8497 -515.35189 0 281500 -515.35613 -515.35613 22.898564 31.067674 -40.615875 78.243892 -515.35613 0 281600 -515.35627 -515.35627 0.47560933 0.2032837 0.75890361 0.46464067 -515.35627 0 281700 -515.35628 -515.35628 -0.29778622 -0.35125553 -0.33484171 -0.20726142 -515.35628 0 281800 -515.35628 -515.35628 0.15291523 -0.76813526 0.69369228 0.53318866 -515.35628 0 281900 -515.35628 -515.35628 0.0048364992 -0.0093747277 0.0081217199 0.015762506 -515.35628 0 281922 -515.35628 -515.35628 0.0030132439 -0.0032001996 0.015907095 -0.0036671633 -515.35628 0 Loop time of 0.567395 on 1 procs for 496 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 = -515.35189228 -515.356276265 -515.356276265 Force two-norm initial, final = 0.895558 1.32899e-05 Force max component initial, final = 0.85254 1.26126e-05 Final line search alpha, max atom move = 1 1.26126e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44464 | 0.44464 | 0.44464 | 0.0 | 78.37 Neigh | 0.054383 | 0.054383 | 0.054383 | 0.0 | 9.58 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 3.39 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.04845 | | | 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 = 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 : 281922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281922 -515.45239 -515.45239 -352.59027 145.61188 -100.17071 -1103.212 -515.45239 0 282000 -515.45695 -515.45695 -24.135373 21.357313 -33.579732 -60.183699 -515.45695 0 282100 -515.45709 -515.45709 -0.59878885 0.78503227 -6.0845315 3.5031327 -515.45709 0 282200 -515.45709 -515.45709 -5.0791096 -7.2132944 -5.7659443 -2.2580902 -515.45709 0 282300 -515.45709 -515.45709 -0.21361187 -0.21759376 -0.18362166 -0.23962019 -515.45709 0 282339 -515.45709 -515.45709 0.0053739837 -0.039863528 0.010669623 0.045315856 -515.45709 0 Loop time of 0.447095 on 1 procs for 417 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 = -515.452392458 -515.45709457 -515.45709457 Force two-norm initial, final = 0.925204 6.47349e-05 Force max component initial, final = 0.874708 3.59337e-05 Final line search alpha, max atom move = 1 3.59337e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 79.01 Neigh | 0.04103 | 0.04103 | 0.04103 | 0.0 | 9.18 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 3.18 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.10 Other | | 0.03809 | | | 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: 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 : 282339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282339 -515.55394 -515.55394 -439.48412 -27.066834 -147.80423 -1143.5813 -515.55394 0 282400 -515.55876 -515.55876 -105.437 -16.682155 -82.471859 -217.15698 -515.55876 0 282500 -515.55906 -515.55906 4.0317476 -0.88296404 -2.208711 15.186918 -515.55906 0 282600 -515.55907 -515.55907 -1.0215442 -0.8648105 -0.90284439 -1.2969778 -515.55907 0 282700 -515.55907 -515.55907 0.26224887 6.2508441 -1.4052467 -4.0588508 -515.55907 0 282800 -515.55907 -515.55907 -0.068405201 -0.068763832 -0.087812614 -0.048639157 -515.55907 0 282900 -515.55907 -515.55907 -0.0080091847 -0.0080760092 -0.010636241 -0.0053153043 -515.55907 0 283000 -515.55907 -515.55907 -0.00029710018 -0.00052923019 -7.1589449e-05 -0.0002904809 -515.55907 0 283016 -515.55907 -515.55907 -4.2400565e-05 -6.6553039e-05 -3.3478825e-05 -2.7169831e-05 -515.55907 0 Loop time of 0.690942 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 = -515.553937194 -515.559067353 -515.559067353 Force two-norm initial, final = 0.957661 2.45269e-07 Force max component initial, final = 0.906381 6.00264e-08 Final line search alpha, max atom move = 1 6.00264e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56199 | 0.56199 | 0.56199 | 0.0 | 81.34 Neigh | 0.047215 | 0.047215 | 0.047215 | 0.0 | 6.83 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 3.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.05932 | | | 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 = 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 : 283016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283016 -515.65328 -515.65328 -442.40786 -70.890803 -136.53926 -1119.7935 -515.65328 0 283100 -515.6581 -515.6581 -17.171658 -43.432875 -46.206182 38.124082 -515.6581 0 283200 -515.6582 -515.6582 -0.89276558 4.832411 -1.5601492 -5.9505585 -515.6582 0 283300 -515.6582 -515.6582 0.29191531 0.16703058 0.70332383 0.0053915053 -515.6582 0 283400 -515.6582 -515.6582 -0.029696423 -0.050225738 -0.025935764 -0.012927767 -515.6582 0 283500 -515.6582 -515.6582 0.017941136 0.01978435 0.029204457 0.0048346005 -515.6582 0 283550 -515.6582 -515.6582 0.00016915331 0.003333524 -0.0025669359 -0.00025912814 -515.6582 0 Loop time of 0.59124 on 1 procs for 534 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653276533 -515.65819701 -515.65819701 Force two-norm initial, final = 0.937433 3.37047e-06 Force max component initial, final = 0.887162 2.63965e-06 Final line search alpha, max atom move = 1 2.63965e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47039 | 0.47039 | 0.47039 | 0.0 | 79.56 Neigh | 0.049345 | 0.049345 | 0.049345 | 0.0 | 8.35 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.11 Other | | 0.05112 | | | 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 = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283550 -515.74346 -515.74346 -457.40041 -75.342593 -78.782827 -1218.0758 -515.74346 0 283600 -515.74802 -515.74802 -137.83436 5.2951403 -238.87233 -179.92588 -515.74802 0 283700 -515.7485 -515.7485 0.97914332 8.8733796 -3.0793251 -2.8566245 -515.7485 0 283800 -515.74851 -515.74851 -1.3772891 -1.4290329 -3.1982416 0.49540712 -515.74851 0 283900 -515.74851 -515.74851 -3.352643 2.2367595 -4.7863877 -7.5083007 -515.74851 0 284000 -515.74851 -515.74851 0.52675193 0.33718977 0.2562828 0.98678323 -515.74851 0 284100 -515.74851 -515.74851 -0.030038392 -0.53127377 0.60014309 -0.1589845 -515.74851 0 284200 -515.74851 -515.74851 -0.050026001 -0.032467508 -0.11471484 -0.0028956564 -515.74851 0 284247 -515.74851 -515.74851 -0.036811069 -0.012547417 -0.09116636 -0.0067194308 -515.74851 0 Loop time of 0.799289 on 1 procs for 697 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 = -515.743463434 -515.7485127 -515.7485127 Force two-norm initial, final = 1.00179 7.50274e-05 Force max component initial, final = 0.964625 7.21629e-05 Final line search alpha, max atom move = 1 7.21629e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6451 | 0.6451 | 0.6451 | 0.0 | 80.71 Neigh | 0.054926 | 0.054926 | 0.054926 | 0.0 | 6.87 Comm | 0.026007 | 0.026007 | 0.026007 | 0.0 | 3.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.11 Other | | 0.07224 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 284247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284247 -515.81835 -515.81835 -386.50659 -64.683551 1.8806675 -1096.7169 -515.81835 0 284300 -515.8216 -515.8216 31.237907 -31.096755 102.97614 21.834339 -515.8216 0 284400 -515.82184 -515.82184 -3.702998 2.6697314 -7.9267606 -5.8519649 -515.82184 0 284500 -515.82184 -515.82184 -1.7193015 0.057599062 -2.3624011 -2.8531025 -515.82184 0 284600 -515.82184 -515.82184 -0.063107598 -1.1893201 0.13721993 0.86277733 -515.82184 0 284700 -515.82184 -515.82184 0.13178558 0.25077579 -0.1123151 0.25689604 -515.82184 0 284800 -515.82184 -515.82184 0.0042249492 0.0021212564 -0.020819288 0.031372879 -515.82184 0 284804 -515.82184 -515.82184 0.0045989074 0.00525886 0.0075317349 0.0010061274 -515.82184 0 Loop time of 0.594909 on 1 procs for 557 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 = -515.818347897 -515.821843179 -515.821843179 Force two-norm initial, final = 0.894165 1.03901e-05 Force max component initial, final = 0.868114 5.95953e-06 Final line search alpha, max atom move = 1 5.95953e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48523 | 0.48523 | 0.48523 | 0.0 | 81.56 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 6.24 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 3.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.05316 | | | 8.94 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 = 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 : 284804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284804 -515.86608 -515.86608 -261.45209 -97.901971 66.698917 -753.15322 -515.86608 0 284900 -515.86749 -515.86749 18.516724 27.334848 18.12546 10.089863 -515.86749 0 285000 -515.86751 -515.86751 1.4489715 0.45106145 2.493504 1.4023491 -515.86751 0 285100 -515.86751 -515.86751 0.603062 -0.025858884 1.0842825 0.75076237 -515.86751 0 285200 -515.86751 -515.86751 -0.076037416 0.070205957 -0.16109408 -0.13722413 -515.86751 0 285237 -515.86751 -515.86751 -0.095058448 -0.056825725 -0.13275667 -0.095592944 -515.86751 0 Loop time of 0.463916 on 1 procs for 433 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 = -515.866076887 -515.867510801 -515.867510801 Force two-norm initial, final = 0.617613 0.000137637 Force max component initial, final = 0.595966 0.000105021 Final line search alpha, max atom move = 1 0.000105021 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3753 | 0.3753 | 0.3753 | 0.0 | 80.90 Neigh | 0.03115 | 0.03115 | 0.03115 | 0.0 | 6.71 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 3.21 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.04197 | | | 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: 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 = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285237 -515.87823 -515.87823 -116.34221 -156.55018 139.19566 -331.67212 -515.87823 0 285300 -515.87842 -515.87842 -8.0426862 0.50189159 0.42695601 -25.056906 -515.87842 0 285400 -515.87845 -515.87845 0.37725487 -3.4618236 1.0452164 3.5483717 -515.87845 0 285500 -515.87845 -515.87845 1.7290271 2.3383483 2.4681074 0.38062578 -515.87845 0 285600 -515.87845 -515.87845 -0.68454606 0.18244112 -0.79813961 -1.4379397 -515.87845 0 285700 -515.87845 -515.87845 3.4681833e-05 0.00088658216 0.0013126202 -0.0020951568 -515.87845 0 285713 -515.87845 -515.87845 0.0026546357 0.0028116341 0.0017290736 0.0034231995 -515.87845 0 Loop time of 0.528067 on 1 procs for 476 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 = -515.878231695 -515.878447611 -515.878447611 Force two-norm initial, final = 0.313472 3.84949e-06 Force max component initial, final = 0.262394 2.70829e-06 Final line search alpha, max atom move = 1 2.70829e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4297 | 0.4297 | 0.4297 | 0.0 | 81.37 Neigh | 0.03403 | 0.03403 | 0.03403 | 0.0 | 6.44 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 3.23 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04663 | | | 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: 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 = 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 : 285713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285713 -515.85326 -515.85326 17.75498 -224.8514 201.3848 76.731539 -515.85326 0 285800 -515.85336 -515.85336 1.0840935 0.57779031 0.96056123 1.7139291 -515.85336 0 285900 -515.85336 -515.85336 -0.056630502 -0.074683402 -0.064640517 -0.030567586 -515.85336 0 285959 -515.85336 -515.85336 0.0017442714 0.0036199906 0.0014939994 0.00011882423 -515.85336 0 Loop time of 0.252361 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853257609 -515.853359386 -515.853359386 Force two-norm initial, final = 0.251231 1.47154e-05 Force max component initial, final = 0.17787 2.86401e-06 Final line search alpha, max atom move = 1 2.86401e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21248 | 0.21248 | 0.21248 | 0.0 | 84.20 Neigh | 0.0096827 | 0.0096827 | 0.0096827 | 0.0 | 3.84 Comm | 0.0075135 | 0.0075135 | 0.0075135 | 0.0 | 2.98 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.11 Other | | 0.02237 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 285959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285959 -515.79622 -515.79622 108.77698 -302.69179 207.60813 421.41458 -515.79622 0 286000 -515.79694 -515.79694 14.755446 41.172492 -12.524561 15.618407 -515.79694 0 286100 -515.79699 -515.79699 -0.38230981 -0.72108537 0.36840874 -0.7942528 -515.79699 0 286200 -515.79699 -515.79699 0.032684445 0.072053108 0.063056495 -0.037056267 -515.79699 0 286300 -515.79699 -515.79699 0.13511977 -0.2958319 0.043714308 0.65747691 -515.79699 0 286382 -515.79699 -515.79699 0.023724286 0.026508482 0.026283886 0.018380491 -515.79699 0 Loop time of 0.439979 on 1 procs for 423 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 = -515.796224415 -515.796993707 -515.796993707 Force two-norm initial, final = 0.459016 3.34614e-05 Force max component initial, final = 0.333369 2.0976e-05 Final line search alpha, max atom move = 1 2.0976e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3664 | 0.3664 | 0.3664 | 0.0 | 83.28 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 4.65 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 3.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.11 Other | | 0.03929 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 286382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286382 -515.71786 -515.71786 171.49485 -338.7618 164.00304 689.2433 -515.71786 0 286400 -515.71927 -515.71927 71.507406 107.24342 -108.66662 215.94541 -515.71927 0 286500 -515.71961 -515.71961 2.2971368 13.481319 -2.316415 -4.2734934 -515.71961 0 286600 -515.71962 -515.71962 0.51428924 -0.12439715 0.03639939 1.6308655 -515.71962 0 286700 -515.71962 -515.71962 0.0044258387 0.23821759 -0.55026413 0.32532405 -515.71962 0 286800 -515.71962 -515.71962 0.1036886 0.094991966 0.14028368 0.075790145 -515.71962 0 286900 -515.71962 -515.71962 0.016889431 -0.10949964 0.12410158 0.036066351 -515.71962 0 286966 -515.71962 -515.71962 -0.032241465 -0.01743134 -0.047160994 -0.032132062 -515.71962 0 Loop time of 0.61535 on 1 procs for 584 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 = -515.717859713 -515.719616554 -515.719616554 Force two-norm initial, final = 0.64663 4.83274e-05 Force max component initial, final = 0.545296 3.73151e-05 Final line search alpha, max atom move = 1 3.73151e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50788 | 0.50788 | 0.50788 | 0.0 | 82.53 Neigh | 0.033291 | 0.033291 | 0.033291 | 0.0 | 5.41 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 3.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05433 | | | 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: 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 : 286966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286966 -515.66402 -515.66402 369.5456 185.92868 11.308989 911.39914 -515.66402 0 287000 -515.66607 -515.66607 -1.2685444 -63.433724 27.884755 31.743335 -515.66607 0 287100 -515.66629 -515.66629 2.2268557 5.1658129 2.4768504 -0.96209628 -515.66629 0 287200 -515.66629 -515.66629 -0.23136849 -3.3712295 0.22668431 2.4504397 -515.66629 0 287300 -515.66629 -515.66629 -0.098947216 -0.17324802 -0.03269994 -0.09089369 -515.66629 0 287384 -515.66629 -515.66629 1.2934794e-05 -7.5521452e-05 3.4928116e-06 0.00011083302 -515.66629 0 Loop time of 0.417683 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664020312 -515.666290264 -515.666290264 Force two-norm initial, final = 0.75906 7.74857e-07 Force max component initial, final = 0.721179 1.7459e-07 Final line search alpha, max atom move = 1 1.7459e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 82.13 Neigh | 0.02484 | 0.02484 | 0.02484 | 0.0 | 5.95 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.01 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.10 Other | | 0.03673 | | | 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: 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 : 287384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287384 -515.57158 -515.57158 328.53975 -170.03818 153.65101 1002.0064 -515.57158 0 287400 -515.57438 -515.57438 62.316492 100.38366 31.823499 54.742321 -515.57438 0 287500 -515.57523 -515.57523 3.1297529 1.2185896 0.1924643 7.9782047 -515.57523 0 287600 -515.57525 -515.57525 2.5816245 1.8307369 2.0611258 3.8530109 -515.57525 0 287700 -515.57525 -515.57525 0.043474571 0.11134304 -0.060002802 0.079083474 -515.57525 0 287794 -515.57525 -515.57525 0.036254715 0.090818443 0.076611392 -0.05866569 -515.57525 0 Loop time of 0.454984 on 1 procs for 410 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 = -515.57157576 -515.575247132 -515.575247132 Force two-norm initial, final = 0.850211 0.000105952 Force max component initial, final = 0.793103 7.19186e-05 Final line search alpha, max atom move = 1 7.19186e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36061 | 0.36061 | 0.36061 | 0.0 | 79.26 Neigh | 0.040618 | 0.040618 | 0.040618 | 0.0 | 8.93 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 3.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.10 Other | | 0.03845 | | | 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 = 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 : 287794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287794 -515.48547 -515.48547 323.67667 -169.50723 101.33794 1039.1993 -515.48547 0 287800 -515.48763 -515.48763 19.217056 35.544218 104.44654 -82.339586 -515.48763 0 287900 -515.48909 -515.48909 -3.7512431 -14.860593 15.847333 -12.240469 -515.48909 0 288000 -515.48913 -515.48913 -3.8395748 -4.4271574 -5.2110158 -1.8805512 -515.48913 0 288100 -515.48913 -515.48913 0.015367142 0.43885849 0.30483641 -0.69759347 -515.48913 0 288200 -515.48913 -515.48913 -0.40543343 -0.31874266 -0.33239844 -0.56515919 -515.48913 0 288300 -515.48913 -515.48913 -0.004497573 -0.0040500324 -0.013229298 0.003786611 -515.48913 0 288393 -515.48913 -515.48913 -0.0098058993 -0.0023862163 -0.010861404 -0.016170077 -515.48913 0 Loop time of 0.623862 on 1 procs for 599 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485473366 -515.489128773 -515.489128773 Force two-norm initial, final = 0.873144 1.58684e-05 Force max component initial, final = 0.822836 1.28021e-05 Final line search alpha, max atom move = 1 1.28021e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51234 | 0.51234 | 0.51234 | 0.0 | 82.12 Neigh | 0.038897 | 0.038897 | 0.038897 | 0.0 | 6.23 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 3.01 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.0531 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 288393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288393 -515.40839 -515.40839 248.76044 -233.61335 34.32257 945.57211 -515.40839 0 288400 -515.41018 -515.41018 -26.96943 -94.604395 -123.46385 137.15996 -515.41018 0 288500 -515.41128 -515.41128 -22.275228 -14.605253 -7.479588 -44.740842 -515.41128 0 288600 -515.41133 -515.41133 -1.3839713 -0.39454193 -1.8185558 -1.9388161 -515.41133 0 288700 -515.41133 -515.41133 -0.36465457 -0.64594375 -0.1651876 -0.28283237 -515.41133 0 288800 -515.41133 -515.41133 0.0009207887 -0.17034058 0.11270222 0.060400726 -515.41133 0 288900 -515.41133 -515.41133 0.00012997989 -0.00038011839 0.00093189445 -0.0001618364 -515.41133 0 289000 -515.41133 -515.41133 -1.3169152e-06 -2.0063462e-06 -1.6915593e-06 -2.5284008e-07 -515.41133 0 289100 -515.41133 -515.41133 -2.9858459e-08 4.9978653e-08 1.6765861e-07 -3.0721264e-07 -515.41133 0 289162 -515.41133 -515.41133 -7.0502367e-10 2.0694838e-09 4.3026962e-09 -8.487251e-09 -515.41133 0 Loop time of 0.788521 on 1 procs for 769 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 = -515.408391843 -515.411327226 -515.411327226 Force two-norm initial, final = 0.803311 1.23536e-11 Force max component initial, final = 0.748945 6.72156e-12 Final line search alpha, max atom move = 1 6.72156e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65932 | 0.65932 | 0.65932 | 0.0 | 83.61 Neigh | 0.033583 | 0.033583 | 0.033583 | 0.0 | 4.26 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 2.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.12 Other | | 0.07094 | | | 9.00 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 : 289162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289162 -515.34323 -515.34323 286.41338 -28.133012 24.315132 863.05803 -515.34323 0 289200 -515.3455 -515.3455 -9.0848439 -58.585564 19.076408 12.254625 -515.3455 0 289300 -515.34566 -515.34566 11.179584 20.419323 3.6615713 9.4578579 -515.34566 0 289400 -515.34567 -515.34567 0.26593025 0.74986214 0.71094904 -0.66302042 -515.34567 0 289500 -515.34567 -515.34567 -0.2218494 -0.26475335 -0.21114561 -0.18964925 -515.34567 0 289551 -515.34567 -515.34567 0.046668889 0.059575613 0.037547916 0.042883138 -515.34567 0 Loop time of 0.43759 on 1 procs for 389 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 = -515.343225896 -515.345666806 -515.345666806 Force two-norm initial, final = 0.71485 6.54812e-05 Force max component initial, final = 0.683767 4.72123e-05 Final line search alpha, max atom move = 1 4.72123e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34596 | 0.34596 | 0.34596 | 0.0 | 79.06 Neigh | 0.039255 | 0.039255 | 0.039255 | 0.0 | 8.97 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 3.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.10 Other | | 0.03793 | | | 8.67 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 = 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 : 289551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289551 -515.29514 -515.29514 315.40118 155.11221 23.340632 767.7507 -515.29514 0 289600 -515.29695 -515.29695 -8.9760486 -25.573078 19.919714 -21.274782 -515.29695 0 289700 -515.29706 -515.29706 -4.5111803 -3.2201427 -5.4945113 -4.8188868 -515.29706 0 289800 -515.29706 -515.29706 -0.021613212 -0.048246978 -0.041372965 0.024780306 -515.29706 0 289900 -515.29706 -515.29706 -0.016612643 -0.072509454 -0.018852424 0.041523949 -515.29706 0 289906 -515.29706 -515.29706 0.031390742 0.030646549 0.032898724 0.030626954 -515.29706 0 Loop time of 0.40428 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295138893 -515.297061103 -515.297061103 Force two-norm initial, final = 0.646688 4.43963e-05 Force max component initial, final = 0.60842 2.60802e-05 Final line search alpha, max atom move = 1 2.60802e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3272 | 0.3272 | 0.3272 | 0.0 | 80.93 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 6.97 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 3.09 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.11 Other | | 0.03586 | | | 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 = 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 : 289906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289906 -515.26469 -515.26469 215.85481 22.977235 18.266398 606.32078 -515.26469 0 290000 -515.26575 -515.26575 74.765089 90.612818 145.05842 -11.375967 -515.26575 0 290100 -515.26577 -515.26577 -0.4579729 -0.80873765 -0.056858448 -0.5083226 -515.26577 0 290200 -515.26577 -515.26577 -0.40120262 -0.078883363 -0.15736 -0.96736451 -515.26577 0 290300 -515.26577 -515.26577 -0.2845984 -1.229306 1.1859575 -0.81044674 -515.26577 0 290375 -515.26577 -515.26577 -0.018665916 -0.032139423 -0.041817897 0.017959573 -515.26577 0 Loop time of 0.509991 on 1 procs for 469 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 = -515.264688236 -515.265766336 -515.265766336 Force two-norm initial, final = 0.497888 4.45724e-05 Force max component initial, final = 0.480623 3.31564e-05 Final line search alpha, max atom move = 1 3.31564e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42462 | 0.42462 | 0.42462 | 0.0 | 83.26 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 4.91 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 2.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04462 | | | 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 = 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 : 290375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290375 -515.24718 -515.24718 126.32469 -86.819418 12.031158 453.76234 -515.24718 0 290400 -515.2476 -515.2476 -3.4344595 3.6674594 0.33485024 -14.305688 -515.2476 0 290500 -515.24768 -515.24768 4.5922194 6.7295853 3.3129361 3.7341368 -515.24768 0 290600 -515.24768 -515.24768 -0.15387785 0.45197917 -0.40923308 -0.50437965 -515.24768 0 290700 -515.24768 -515.24768 -0.26404008 -0.096579353 -0.50500824 -0.19053263 -515.24768 0 290798 -515.24768 -515.24768 0.016616119 0.030841824 0.073588656 -0.054582123 -515.24768 0 Loop time of 0.45408 on 1 procs for 423 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 = -515.247179328 -515.247680489 -515.247680489 Force two-norm initial, final = 0.374411 8.54239e-05 Force max component initial, final = 0.359762 5.83528e-05 Final line search alpha, max atom move = 1 5.83528e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37915 | 0.37915 | 0.37915 | 0.0 | 83.50 Neigh | 0.018742 | 0.018742 | 0.018742 | 0.0 | 4.13 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 3.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.10 Other | | 0.04182 | | | 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: 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 : 290798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290798 -515.24205 -515.24205 120.33945 0.24782687 9.9256969 350.84482 -515.24205 0 290800 -515.24207 -515.24207 -9.8413392 0.91602374 -0.33780986 -30.102232 -515.24207 0 290900 -515.24228 -515.24228 0.25692245 0.31872988 -0.19128507 0.64332255 -515.24228 0 291000 -515.24228 -515.24228 -0.55048779 -0.22706531 -0.74461689 -0.67978117 -515.24228 0 291100 -515.24228 -515.24228 -0.4199334 -0.52161462 -0.39460857 -0.34357701 -515.24228 0 291200 -515.24228 -515.24228 -0.64177725 -0.81946776 -0.74164365 -0.36422033 -515.24228 0 291300 -515.24228 -515.24228 -0.0045992472 -0.0076974056 0.017972998 -0.024073335 -515.24228 0 291400 -515.24228 -515.24228 -7.3779264e-05 0.0015617036 0.00070079918 -0.0024838406 -515.24228 0 291458 -515.24228 -515.24228 -0.00015531821 7.2192743e-05 -0.00019556204 -0.00034258535 -515.24228 0 Loop time of 0.687616 on 1 procs for 660 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242049071 -515.242278244 -515.242278244 Force two-norm initial, final = 0.281391 3.20771e-07 Force max component initial, final = 0.2782 2.71641e-07 Final line search alpha, max atom move = 1 2.71641e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58594 | 0.58594 | 0.58594 | 0.0 | 85.21 Neigh | 0.01949 | 0.01949 | 0.01949 | 0.0 | 2.83 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 2.92 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.10 Other | | 0.06122 | | | 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: 19518 ave 19518 max 19518 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 : 291458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291458 -515.24965 -515.24965 110.09311 88.39156 7.8612056 234.02658 -515.24965 0 291500 -515.24972 -515.24972 -3.92743 -8.0008601 -1.3853877 -2.396042 -515.24972 0 291600 -515.24973 -515.24973 -0.22167921 -0.32463156 -0.77180559 0.43139954 -515.24973 0 291700 -515.24973 -515.24973 -0.098750411 -0.27202417 -0.41858165 0.39435459 -515.24973 0 291800 -515.24973 -515.24973 -0.10237953 -0.014244763 -0.18901574 -0.1038781 -515.24973 0 291871 -515.24973 -515.24973 -0.0012873456 0.0038477514 0.012120796 -0.019830584 -515.24973 0 Loop time of 0.416018 on 1 procs for 413 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 = -515.249654958 -515.24972903 -515.24972903 Force two-norm initial, final = 0.199589 2.23712e-05 Force max component initial, final = 0.18559 1.57261e-05 Final line search alpha, max atom move = 1 1.57261e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3573 | 0.3573 | 0.3573 | 0.0 | 85.89 Neigh | 0.0088558 | 0.0088558 | 0.0088558 | 0.0 | 2.13 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 2.89 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03735 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 291871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291871 -515.26954 -515.26954 88.742775 168.92163 7.7062141 89.600483 -515.26954 0 291900 -515.26961 -515.26961 2.1997601 1.6892756 5.2812422 -0.37123756 -515.26961 0 292000 -515.26961 -515.26961 0.0011773798 0.048519785 -0.10164536 0.056657718 -515.26961 0 292100 -515.26961 -515.26961 0.0039798327 0.0089094303 -0.0033362541 0.0063663219 -515.26961 0 292159 -515.26961 -515.26961 0.0014225216 0.0015971816 0.0008471015 0.0018232818 -515.26961 0 Loop time of 0.288237 on 1 procs for 288 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 = -515.269543481 -515.269607247 -515.269607247 Force two-norm initial, final = 0.158306 2.13852e-06 Force max component initial, final = 0.13397 1.44607e-06 Final line search alpha, max atom move = 1 1.44607e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25142 | 0.25142 | 0.25142 | 0.0 | 87.23 Neigh | 0.0020721 | 0.0020721 | 0.0020721 | 0.0 | 0.72 Comm | 0.0084789 | 0.0084789 | 0.0084789 | 0.0 | 2.94 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.11 Other | | 0.0259 | | | 8.99 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 = 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 : 292159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292159 -515.30165 -515.30165 -21.618031 74.073914 5.9314929 -144.8595 -515.30165 0 292200 -515.30198 -515.30198 12.665053 21.053898 1.0787963 15.862465 -515.30198 0 292300 -515.302 -515.302 -3.116832 -2.3865156 -4.7056584 -2.258322 -515.302 0 292400 -515.302 -515.302 0.56690528 0.80385651 0.65201069 0.24484865 -515.302 0 292500 -515.302 -515.302 -0.0099901005 -0.20069504 0.078269556 0.092455183 -515.302 0 292600 -515.302 -515.302 0.0026435625 0.01024008 0.0082801703 -0.010589562 -515.302 0 292700 -515.302 -515.302 0.000536299 -0.0003921353 0.0011662627 0.0008347696 -515.302 0 292800 -515.302 -515.302 7.2218848e-05 -7.128188e-05 -9.3356487e-05 0.00038129491 -515.302 0 292900 -515.302 -515.302 1.0372286e-07 -1.7926712e-06 3.2411084e-06 -1.1372686e-06 -515.302 0 292947 -515.302 -515.302 -1.7139583e-08 -1.7629241e-08 -2.0857552e-08 -1.2931958e-08 -515.302 0 Loop time of 0.836659 on 1 procs for 788 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 = -515.301650897 -515.301995532 -515.301995532 Force two-norm initial, final = 0.158504 4.10678e-11 Force max component initial, final = 0.114892 1.65417e-11 Final line search alpha, max atom move = 1 1.65417e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71221 | 0.71221 | 0.71221 | 0.0 | 85.13 Neigh | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.49 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 2.95 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.11 Other | | 0.07788 | | | 9.31 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: 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 = 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 : 292947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292947 -515.34937 -515.34937 -180.95748 -108.1106 4.6941596 -439.45599 -515.34937 0 293000 -515.35049 -515.35049 -2.2879078 3.6283448 -2.5034837 -7.9885843 -515.35049 0 293100 -515.35051 -515.35051 -1.0108163 -0.23795429 -4.1062862 1.3117916 -515.35051 0 293200 -515.35051 -515.35051 1.3075936 -0.37394415 1.6293462 2.6673786 -515.35051 0 293300 -515.35051 -515.35051 0.23142217 0.70105839 -1.1141669 1.1073751 -515.35051 0 293400 -515.35051 -515.35051 -0.0020629647 0.00092846199 -9.2644607e-05 -0.0070247115 -515.35051 0 293471 -515.35051 -515.35051 -0.0024272159 -0.0031075457 -0.0033988567 -0.00077524539 -515.35051 0 Loop time of 0.559233 on 1 procs for 524 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 = -515.349373303 -515.350513863 -515.350513863 Force two-norm initial, final = 0.387965 3.7389e-06 Force max component initial, final = 0.348524 2.69493e-06 Final line search alpha, max atom move = 1 2.69493e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46591 | 0.46591 | 0.46591 | 0.0 | 83.31 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 4.62 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 2.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.05013 | | | 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: 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 : 293471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293471 -515.41344 -515.41344 -202.09599 11.328655 12.554499 -630.17111 -515.41344 0 293500 -515.41506 -515.41506 20.815595 28.714541 16.832924 16.899319 -515.41506 0 293600 -515.41522 -515.41522 6.9506008 -0.47403629 10.810566 10.515272 -515.41522 0 293700 -515.41523 -515.41523 0.069599313 -0.3586966 0.033831864 0.53366267 -515.41523 0 293800 -515.41523 -515.41523 0.068441406 0.23946209 -0.093701134 0.05956326 -515.41523 0 293900 -515.41523 -515.41523 0.0080790908 -0.00017954724 0.027792659 -0.0033758394 -515.41523 0 293950 -515.41523 -515.41523 0.0018854012 0.0045102263 0.00094492644 0.00020105069 -515.41523 0 Loop time of 0.524496 on 1 procs for 479 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 = -515.41344325 -515.415229675 -515.415229675 Force two-norm initial, final = 0.529883 6.38371e-06 Force max component initial, final = 0.499681 3.57549e-06 Final line search alpha, max atom move = 1 3.57549e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42485 | 0.42485 | 0.42485 | 0.0 | 81.00 Neigh | 0.037257 | 0.037257 | 0.037257 | 0.0 | 7.10 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 3.13 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.04532 | | | 8.64 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: 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 : 293950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293950 -515.48882 -515.48882 -176.43375 196.40043 16.140943 -741.84261 -515.48882 0 294000 -515.49093 -515.49093 -9.5372535 -14.037725 -6.1144126 -8.4596227 -515.49093 0 294100 -515.49102 -515.49102 -2.6636318 -2.2892333 -3.6006847 -2.1009773 -515.49102 0 294200 -515.49102 -515.49102 0.077040837 0.32964029 0.013572985 -0.11209077 -515.49102 0 294300 -515.49102 -515.49102 0.0022584729 -0.011259764 -0.0047637059 0.022798888 -515.49102 0 294400 -515.49102 -515.49102 -1.6580351e-05 1.6504104e-05 1.3225474e-05 -7.9470631e-05 -515.49102 0 294500 -515.49102 -515.49102 -3.2085753e-08 -3.1144333e-07 4.2794636e-07 -2.1276029e-07 -515.49102 0 294561 -515.49102 -515.49102 6.4862743e-08 1.6282399e-07 8.8532991e-08 -5.6768756e-08 -515.49102 0 Loop time of 0.625558 on 1 procs for 611 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 = -515.488824972 -515.491023908 -515.491023908 Force two-norm initial, final = 0.637145 1.63258e-10 Force max component initial, final = 0.5881 1.2904e-10 Final line search alpha, max atom move = 1 1.2904e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52346 | 0.52346 | 0.52346 | 0.0 | 83.68 Neigh | 0.027343 | 0.027343 | 0.027343 | 0.0 | 4.37 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.94 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.12 Other | | 0.05548 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 294561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294561 -515.57027 -515.57027 -251.85015 135.30447 -43.550058 -847.30487 -515.57027 0 294600 -515.57285 -515.57285 -15.154828 -24.678569 10.604734 -31.390648 -515.57285 0 294700 -515.57306 -515.57306 4.1106261 4.7305179 0.10755336 7.493807 -515.57306 0 294800 -515.57306 -515.57306 0.12598405 -0.37741544 -0.093816012 0.84918361 -515.57306 0 294900 -515.57306 -515.57306 -0.015729476 -0.17869438 -0.77772715 0.9092331 -515.57306 0 295000 -515.57306 -515.57306 -0.0045297462 0.034076783 -0.029373045 -0.018292976 -515.57306 0 295050 -515.57306 -515.57306 -0.0061084917 -0.06774044 0.012627287 0.036787678 -515.57306 0 Loop time of 0.516582 on 1 procs for 489 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 = -515.570269693 -515.573058143 -515.573058143 Force two-norm initial, final = 0.712409 6.3673e-05 Force max component initial, final = 0.671565 5.36709e-05 Final line search alpha, max atom move = 1 5.36709e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42912 | 0.42912 | 0.42912 | 0.0 | 83.07 Neigh | 0.025907 | 0.025907 | 0.025907 | 0.0 | 5.01 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.00 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.10 Other | | 0.04537 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295050 -515.65501 -515.65501 -320.87012 41.531535 -131.41172 -872.73017 -515.65501 0 295100 -515.65779 -515.65779 151.84864 35.886257 182.77817 236.88148 -515.65779 0 295200 -515.65798 -515.65798 -0.84541213 -0.70257969 -1.3176318 -0.51602488 -515.65798 0 295300 -515.65798 -515.65798 -0.27736272 -0.9492265 -0.23569322 0.35283157 -515.65798 0 295400 -515.65798 -515.65798 0.18702187 0.66855829 0.033488962 -0.14098165 -515.65798 0 295500 -515.65798 -515.65798 0.024174021 0.040644613 0.03220716 -0.0003297087 -515.65798 0 295600 -515.65798 -515.65798 0.019892073 0.018554576 0.024245672 0.01687597 -515.65798 0 295700 -515.65798 -515.65798 1.5024446e-05 3.0600426e-05 -3.8010873e-05 5.2483785e-05 -515.65798 0 295800 -515.65798 -515.65798 -1.6656753e-07 -2.1508407e-07 -1.0780804e-07 -1.7681047e-07 -515.65798 0 295900 -515.65798 -515.65798 -1.4619322e-07 -1.9474053e-07 -1.2253952e-07 -1.2129963e-07 -515.65798 0 295931 -515.65798 -515.65798 4.5727995e-09 1.5970601e-08 -3.7285332e-08 3.5033129e-08 -515.65798 0 Loop time of 0.944419 on 1 procs for 881 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 = -515.655009477 -515.657981077 -515.657981077 Force two-norm initial, final = 0.733421 4.39008e-11 Force max component initial, final = 0.691531 2.95361e-11 Final line search alpha, max atom move = 1 2.95361e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79297 | 0.79297 | 0.79297 | 0.0 | 83.96 Neigh | 0.038723 | 0.038723 | 0.038723 | 0.0 | 4.10 Comm | 0.028234 | 0.028234 | 0.028234 | 0.0 | 2.99 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.10 Other | | 0.08332 | | | 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: 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 = 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 : 295931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295931 -515.73447 -515.73447 -294.5098 70.68981 -185.99161 -768.2276 -515.73447 0 296000 -515.73675 -515.73675 16.899794 24.107241 15.512838 11.079304 -515.73675 0 296100 -515.73681 -515.73681 1.1203623 3.1379102 -2.3326769 2.5558536 -515.73681 0 296200 -515.73681 -515.73681 0.70374621 -2.185078 3.6154719 0.68084479 -515.73681 0 296300 -515.73681 -515.73681 -0.17068881 0.011657043 0.17021588 -0.69393934 -515.73681 0 296400 -515.73681 -515.73681 -0.098464147 -0.14666459 0.26329164 -0.41201949 -515.73681 0 296500 -515.73681 -515.73681 0.012646483 0.012808832 0.03219465 -0.0070640331 -515.73681 0 296600 -515.73681 -515.73681 0.0030877563 0.0025310756 0.0039352743 0.0027969192 -515.73681 0 296700 -515.73681 -515.73681 -1.6434724e-05 -9.3046924e-05 5.1670748e-05 -7.9279958e-06 -515.73681 0 296800 -515.73681 -515.73681 1.0014385e-09 -3.8585593e-09 -3.8634682e-09 1.0726343e-08 -515.73681 0 296817 -515.73681 -515.73681 -6.4061614e-10 -1.1612305e-09 -1.069607e-08 9.9354524e-09 -515.73681 0 Loop time of 0.911266 on 1 procs for 886 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734465022 -515.736813744 -515.736813744 Force two-norm initial, final = 0.658814 1.73083e-11 Force max component initial, final = 0.608544 8.4711e-12 Final line search alpha, max atom move = 1 8.4711e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 83.75 Neigh | 0.041307 | 0.041307 | 0.041307 | 0.0 | 4.53 Comm | 0.026937 | 0.026937 | 0.026937 | 0.0 | 2.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.07871 | | | 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: 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 = 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 : 296817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296817 -515.79735 -515.79735 -270.09467 77.860803 -178.93678 -709.20804 -515.79735 0 296900 -515.79911 -515.79911 -18.021823 -36.499114 8.3374444 -25.903798 -515.79911 0 297000 -515.79913 -515.79913 6.6223762 12.955609 5.7204044 1.1911152 -515.79913 0 297100 -515.79914 -515.79914 0.53320268 2.0972848 -1.6858944 1.1882177 -515.79914 0 297180 -515.79914 -515.79914 0.098923749 0.11595697 0.078490587 0.10232369 -515.79914 0 Loop time of 0.411506 on 1 procs for 363 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 = -515.797348931 -515.799142059 -515.799142059 Force two-norm initial, final = 0.603866 0.000147566 Force max component initial, final = 0.561645 9.17949e-05 Final line search alpha, max atom move = 1 9.17949e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32648 | 0.32648 | 0.32648 | 0.0 | 79.34 Neigh | 0.03593 | 0.03593 | 0.03593 | 0.0 | 8.73 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 3.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.11 Other | | 0.0342 | | | 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: 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 = 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 : 297180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297180 -515.83684 -515.83684 -251.54735 41.889868 -132.47743 -664.05448 -515.83684 0 297200 -515.83774 -515.83774 -90.220441 -154.05467 -61.219622 -55.387027 -515.83774 0 297300 -515.83811 -515.83811 -0.40142075 -1.1279328 -2.0871339 2.0108044 -515.83811 0 297400 -515.83811 -515.83811 -1.3267323 -8.7205633 3.4566687 1.2836977 -515.83811 0 297500 -515.83811 -515.83811 -0.56463002 0.11767081 -1.2702153 -0.54134554 -515.83811 0 297600 -515.83811 -515.83811 -0.0098433287 -0.011763618 -0.0090828832 -0.0086834851 -515.83811 0 297677 -515.83811 -515.83811 6.2954281e-06 1.456988e-05 -2.6731568e-05 3.1047972e-05 -515.83811 0 Loop time of 0.55647 on 1 procs for 497 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 = -515.83684103 -515.838112861 -515.838112861 Force two-norm initial, final = 0.548347 4.92506e-08 Force max component initial, final = 0.525754 2.45833e-08 Final line search alpha, max atom move = 1 2.45833e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45732 | 0.45732 | 0.45732 | 0.0 | 82.18 Neigh | 0.028156 | 0.028156 | 0.028156 | 0.0 | 5.06 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.18 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.0526 | | | 9.45 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: 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 = 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 : 297677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297677 -515.84744 -515.84744 -168.26764 -7.5087321 -79.134536 -418.15964 -515.84744 0 297700 -515.84768 -515.84768 -9.5339519 4.8072429 -30.608532 -2.8005671 -515.84768 0 297800 -515.84776 -515.84776 -3.1504485 -3.6001232 -1.9809279 -3.8702944 -515.84776 0 297900 -515.84776 -515.84776 -0.17125115 -1.2075818 -0.33142916 1.0252575 -515.84776 0 298000 -515.84776 -515.84776 -0.0070754981 0.047835555 -0.10841033 0.039348276 -515.84776 0 298100 -515.84776 -515.84776 0.062135209 0.064025963 0.030849601 0.091530064 -515.84776 0 298145 -515.84776 -515.84776 -0.00019054775 -0.00027956774 5.2651468e-06 -0.00029734066 -515.84776 0 Loop time of 0.52458 on 1 procs for 468 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 = -515.847439119 -515.847760354 -515.847760354 Force two-norm initial, final = 0.339713 7.06048e-07 Force max component initial, final = 0.330983 2.35364e-07 Final line search alpha, max atom move = 1 2.35364e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43307 | 0.43307 | 0.43307 | 0.0 | 82.55 Neigh | 0.026781 | 0.026781 | 0.026781 | 0.0 | 5.11 Comm | 0.017002 | 0.017002 | 0.017002 | 0.0 | 3.24 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.04703 | | | 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: 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 = 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 : 298145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298145 -515.82439 -515.82439 -35.913562 -59.868335 -11.703309 -36.169042 -515.82439 0 298200 -515.82448 -515.82448 0.027809567 0.082307999 -0.036212763 0.037333465 -515.82448 0 298300 -515.82448 -515.82448 -0.0048276314 -0.0060969011 -0.0058041169 -0.0025818762 -515.82448 0 298400 -515.82448 -515.82448 -7.1567404e-07 1.9965226e-06 6.2709505e-06 -1.0414495e-05 -515.82448 0 298500 -515.82448 -515.82448 -8.9339825e-09 -9.1297329e-09 -1.3242699e-08 -4.4295153e-09 -515.82448 0 298555 -515.82448 -515.82448 9.7563046e-09 -8.4645976e-09 2.7371731e-08 1.036178e-08 -515.82448 0 Loop time of 0.427935 on 1 procs for 410 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 = -515.824393728 -515.824478233 -515.824478233 Force two-norm initial, final = 0.078698 2.69887e-11 Force max component initial, final = 0.0473811 2.1662e-11 Final line search alpha, max atom move = 1 2.1662e-11 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37331 | 0.37331 | 0.37331 | 0.0 | 87.23 Neigh | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.55 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 2.82 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.03958 | | | 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298555 -515.76885 -515.76885 103.82037 -104.95983 59.34157 357.07938 -515.76885 0 298600 -515.76964 -515.76964 15.892748 14.049496 25.844937 7.7838101 -515.76964 0 298700 -515.76968 -515.76968 -0.29348534 3.3567253 -0.80035062 -3.4368306 -515.76968 0 298800 -515.76968 -515.76968 0.20037138 0.44013139 0.27617047 -0.11518773 -515.76968 0 298900 -515.76968 -515.76968 -0.0089230558 -0.09968125 0.19178225 -0.11887016 -515.76968 0 298973 -515.76968 -515.76968 -0.00033010763 -0.0046698137 -0.0020648427 0.0057443335 -515.76968 0 Loop time of 0.448346 on 1 procs for 418 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 = -515.768849997 -515.769675628 -515.769675628 Force two-norm initial, final = 0.328342 9.74003e-06 Force max component initial, final = 0.282596 4.54582e-06 Final line search alpha, max atom move = 1 4.54582e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37578 | 0.37578 | 0.37578 | 0.0 | 83.81 Neigh | 0.019071 | 0.019071 | 0.019071 | 0.0 | 4.25 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 3.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.039 | | | 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 = 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 : 298973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298973 -515.68758 -515.68758 236.00023 -114.69943 125.31904 697.38108 -515.68758 0 299000 -515.68966 -515.68966 7.2386387 -49.919796 66.029725 5.6059878 -515.68966 0 299100 -515.68987 -515.68987 -0.80529628 -1.8517818 -1.8057999 1.2416929 -515.68987 0 299200 -515.68988 -515.68988 1.1978179 3.1758027 0.78325359 -0.36560262 -515.68988 0 299300 -515.68988 -515.68988 -0.009119419 -0.009976274 -0.028605058 0.011223075 -515.68988 0 299400 -515.68988 -515.68988 -0.0058820402 0.016844798 -0.015310705 -0.019180213 -515.68988 0 299500 -515.68988 -515.68988 -0.00021639331 -0.00024949734 -0.00021696661 -0.000182716 -515.68988 0 299550 -515.68988 -515.68988 -2.8225155e-05 -0.00031308992 -0.0001428108 0.00037122525 -515.68988 0 Loop time of 0.597538 on 1 procs for 577 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 = -515.687578073 -515.689884684 -515.689884684 Force two-norm initial, final = 0.605915 4.10273e-07 Force max component initial, final = 0.551969 2.93801e-07 Final line search alpha, max atom move = 1 2.93801e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49824 | 0.49824 | 0.49824 | 0.0 | 83.38 Neigh | 0.030806 | 0.030806 | 0.030806 | 0.0 | 5.16 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 2.94 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.11 Other | | 0.05017 | | | 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 = 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 : 299550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299550 -515.59143 -515.59143 343.93474 -75.882886 171.05188 936.63522 -515.59143 0 299600 -515.59503 -515.59503 -17.388126 -22.74413 -13.922949 -15.497299 -515.59503 0 299700 -515.59521 -515.59521 -0.34692398 0.025429177 0.2083798 -1.2745809 -515.59521 0 299800 -515.59521 -515.59521 0.013571788 0.34880379 -0.053053817 -0.25503461 -515.59521 0 299897 -515.59521 -515.59521 0.014545191 0.0047608859 0.018839721 0.020034967 -515.59521 0 Loop time of 0.404603 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591434263 -515.595210859 -515.595210859 Force two-norm initial, final = 0.801136 2.86423e-05 Force max component initial, final = 0.741527 1.58605e-05 Final line search alpha, max atom move = 1 1.58605e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32508 | 0.32508 | 0.32508 | 0.0 | 80.34 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 7.84 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.10 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.10 Other | | 0.03483 | | | 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: 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 = 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 : 299897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299897 -515.49144 -515.49144 421.56758 -10.90107 207.5387 1068.0651 -515.49144 0 299900 -515.4921 -515.4921 802.03223 581.49121 348.0713 1476.5342 -515.4921 0 300000 -515.49593 -515.49593 13.418266 41.769155 12.237589 -13.751946 -515.49593 0 300100 -515.49594 -515.49594 1.2183472 0.43748989 1.4126595 1.8048922 -515.49594 0 300200 -515.49594 -515.49594 2.0379498 2.6586983 2.7119924 0.7431588 -515.49594 0 300300 -515.49595 -515.49595 -0.010173475 0.33305416 -0.84515668 0.48158209 -515.49595 0 300400 -515.49595 -515.49595 0.016065135 -0.054779413 -0.0053880153 0.10836283 -515.49595 0 300477 -515.49595 -515.49595 0.018396253 0.027340674 0.042254156 -0.014406071 -515.49595 0 Loop time of 0.608965 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 = -515.491444313 -515.495945306 -515.495945306 Force two-norm initial, final = 0.909715 4.17131e-05 Force max component initial, final = 0.845864 3.34746e-05 Final line search alpha, max atom move = 1 3.34746e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50328 | 0.50328 | 0.50328 | 0.0 | 82.64 Neigh | 0.034801 | 0.034801 | 0.034801 | 0.0 | 5.71 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.04 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.0516 | | | 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 = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300477 -515.39403 -515.39403 328.85022 -145.584 133.31051 998.82413 -515.39403 0 300500 -515.39748 -515.39748 241.98683 -38.775066 355.53776 409.19778 -515.39748 0 300600 -515.39791 -515.39791 -0.07028759 -0.11147547 -1.6042739 1.5048866 -515.39791 0 300700 -515.39791 -515.39791 -0.35050496 -0.7284154 -0.05797067 -0.2651288 -515.39791 0 300800 -515.39791 -515.39791 -0.27708683 -0.36123296 -0.055710122 -0.41431739 -515.39791 0 300900 -515.39791 -515.39791 0.092711861 0.18340446 -0.047665106 0.14239623 -515.39791 0 301000 -515.39791 -515.39791 -1.1579883e-05 -1.4982183e-05 -3.1093009e-05 1.1335543e-05 -515.39791 0 301046 -515.39791 -515.39791 -4.8551922e-05 -6.9729245e-05 -2.3596171e-05 -5.2330349e-05 -515.39791 0 Loop time of 0.610514 on 1 procs for 569 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 = -515.394033073 -515.397913672 -515.397913672 Force two-norm initial, final = 0.852404 7.52846e-08 Force max component initial, final = 0.791325 5.52661e-08 Final line search alpha, max atom move = 1 5.52661e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49834 | 0.49834 | 0.49834 | 0.0 | 81.63 Neigh | 0.039788 | 0.039788 | 0.039788 | 0.0 | 6.52 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 3.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.05222 | | | 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 = 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 : 301046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301046 -515.30056 -515.30056 228.42839 -233.73143 21.340612 897.67598 -515.30056 0 301100 -515.30358 -515.30358 -8.1114301 -8.5020559 -29.445413 13.613179 -515.30358 0 301200 -515.30373 -515.30373 -0.38581858 -0.18622613 -0.28795049 -0.68327912 -515.30373 0 301300 -515.30373 -515.30373 -0.023513325 0.17838941 -0.56853117 0.31960179 -515.30373 0 301400 -515.30373 -515.30373 0.049784669 0.028646798 -0.017822281 0.13852949 -515.30373 0 301500 -515.30373 -515.30373 -0.0049820844 -0.0074399387 -0.0044238033 -0.0030825113 -515.30373 0 301504 -515.30373 -515.30373 0.0014920169 0.0073447805 0.0014419732 -0.0043107031 -515.30373 0 Loop time of 0.528612 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.300562597 -515.303728001 -515.303728001 Force two-norm initial, final = 0.775681 7.51473e-06 Force max component initial, final = 0.711403 5.82275e-06 Final line search alpha, max atom move = 1 5.82275e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 81.46 Neigh | 0.03416 | 0.03416 | 0.03416 | 0.0 | 6.46 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04686 | | | 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 = 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 : 301504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301504 -515.21735 -515.21735 237.4857 -100.4752 -43.940306 856.87261 -515.21735 0 301600 -515.22015 -515.22015 28.607653 24.164847 25.802915 35.855198 -515.22015 0 301700 -515.22015 -515.22015 -1.4699949 -0.40711511 -2.2182475 -1.784622 -515.22015 0 301800 -515.22015 -515.22015 0.28055052 0.36312432 0.25795091 0.22057633 -515.22015 0 301900 -515.22015 -515.22015 0.0089246838 0.080186403 -0.074715859 0.021303507 -515.22015 0 302000 -515.22015 -515.22015 -0.00011759078 7.2705493e-05 -0.0015579304 0.0011324526 -515.22015 0 302100 -515.22015 -515.22015 0.00051865451 0.00033620437 0.0007084646 0.00051129456 -515.22015 0 302149 -515.22015 -515.22015 8.0888391e-05 3.7356093e-05 0.00013447265 7.0836434e-05 -515.22015 0 Loop time of 0.738609 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.217345735 -515.220154478 -515.220154478 Force two-norm initial, final = 0.721 1.31629e-07 Force max component initial, final = 0.679234 1.06628e-07 Final line search alpha, max atom move = 1 1.06628e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 82.83 Neigh | 0.037335 | 0.037335 | 0.037335 | 0.0 | 5.05 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 3.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.0664 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 302149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302149 -515.15182 -515.15182 278.77835 96.111534 -68.748755 808.97228 -515.15182 0 302200 -515.15409 -515.15409 5.35154 -25.755894 -70.82881 112.63932 -515.15409 0 302300 -515.15424 -515.15424 -1.956027 -1.3272721 -3.8620999 -0.67870913 -515.15424 0 302400 -515.15424 -515.15424 -0.38812983 0.14342324 -2.0402655 0.73245271 -515.15424 0 302500 -515.15424 -515.15424 0.099941314 0.030774739 -0.2721614 0.54121061 -515.15424 0 302600 -515.15424 -515.15424 0.033644897 0.14573764 -0.18384988 0.13904692 -515.15424 0 302655 -515.15424 -515.15424 -0.0026113735 0.029963057 -0.00043445726 -0.03736272 -515.15424 0 Loop time of 0.601785 on 1 procs for 506 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151824872 -515.154240515 -515.154240515 Force two-norm initial, final = 0.678502 3.81775e-05 Force max component initial, final = 0.641434 2.96242e-05 Final line search alpha, max atom move = 1 2.96242e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 82.30 Neigh | 0.032987 | 0.032987 | 0.032987 | 0.0 | 5.48 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.11 Other | | 0.05453 | | | 9.06 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 = 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 : 302655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302655 -515.10769 -515.10769 248.29296 119.85237 -66.235268 691.26177 -515.10769 0 302700 -515.10922 -515.10922 -7.3725841 -8.0504486 -8.257491 -5.8098127 -515.10922 0 302800 -515.10932 -515.10932 1.3241098 1.2785286 1.6225125 1.0712882 -515.10932 0 302900 -515.10933 -515.10933 -0.81800786 -1.2376763 0.38673418 -1.6030814 -515.10933 0 302977 -515.10933 -515.10933 0.041258355 0.064196329 -0.029599847 0.089178584 -515.10933 0 Loop time of 0.391338 on 1 procs for 322 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107685939 -515.109327949 -515.109327949 Force two-norm initial, final = 0.580444 9.20957e-05 Force max component initial, final = 0.548265 7.07291e-05 Final line search alpha, max atom move = 1 7.07291e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31231 | 0.31231 | 0.31231 | 0.0 | 79.80 Neigh | 0.032471 | 0.032471 | 0.032471 | 0.0 | 8.30 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.16 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.10 Other | | 0.03378 | | | 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: 19518 ave 19518 max 19518 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 : 302977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302977 -515.0811 -515.0811 117.28705 -96.421682 -52.279555 500.5624 -515.0811 0 303000 -515.08167 -515.08167 -15.987897 -19.503878 -89.691563 61.23175 -515.08167 0 303100 -515.08184 -515.08184 -10.864788 -8.2319252 -27.057147 2.6947073 -515.08184 0 303200 -515.08184 -515.08184 0.062872293 0.094438674 0.094709263 -0.00053105896 -515.08184 0 303300 -515.08184 -515.08184 0.00065813572 0.001762802 -0.0008136471 0.0010252523 -515.08184 0 303378 -515.08184 -515.08184 -0.00010487921 -0.0014283982 0.0012608864 -0.00014712582 -515.08184 0 Loop time of 0.463631 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.081104614 -515.081843504 -515.081843504 Force two-norm initial, final = 0.41753 1.63771e-06 Force max component initial, final = 0.397118 1.13343e-06 Final line search alpha, max atom move = 1 1.13343e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38258 | 0.38258 | 0.38258 | 0.0 | 82.52 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 5.50 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 3.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.04103 | | | 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 = 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 : 303378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303378 -515.06876 -515.06876 105.79947 -45.816289 -25.665855 388.88057 -515.06876 0 303400 -515.06903 -515.06903 -5.1864035 -13.096181 -7.8745312 5.4115015 -515.06903 0 303500 -515.06912 -515.06912 0.43261785 0.40632556 -0.22714396 1.118672 -515.06912 0 303600 -515.06912 -515.06912 0.49206723 0.75308544 0.86804453 -0.14492828 -515.06912 0 303700 -515.06912 -515.06912 1.2458805 0.30722631 2.1577432 1.2726719 -515.06912 0 303800 -515.06912 -515.06912 2.251609e-05 0.0046007596 -0.006407463 0.0018742517 -515.06912 0 Loop time of 0.506243 on 1 procs for 422 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068761147 -515.06911948 -515.06911948 Force two-norm initial, final = 0.316381 8.64991e-06 Force max component initial, final = 0.308564 5.08489e-06 Final line search alpha, max atom move = 1 5.08489e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 82.58 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 5.34 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.04528 | | | 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: 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 = 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 : 303800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303800 -515.07108 -515.07108 107.63347 47.697079 4.7847835 270.41855 -515.07108 0 303900 -515.0712 -515.0712 -6.386423 -0.80882836 -1.6999985 -16.650442 -515.0712 0 304000 -515.0712 -515.0712 0.339235 0.32483274 0.19403281 0.49883947 -515.0712 0 304100 -515.0712 -515.0712 0.042868445 -0.0038673385 0.11388743 0.018585241 -515.0712 0 304200 -515.0712 -515.0712 -0.00437691 -0.0044527486 -0.0046770979 -0.0040008837 -515.0712 0 304300 -515.0712 -515.0712 -9.1248041e-06 -9.8449491e-06 -7.7368843e-06 -9.7925789e-06 -515.0712 0 304346 -515.0712 -515.0712 1.9897937e-07 -3.2170406e-07 8.0261133e-08 8.3838103e-07 -515.0712 0 Loop time of 0.619794 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.071081244 -515.071204034 -515.071204034 Force two-norm initial, final = 0.219277 7.26909e-10 Force max component initial, final = 0.214595 6.653e-10 Final line search alpha, max atom move = 1 6.653e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5293 | 0.5293 | 0.5293 | 0.0 | 85.40 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 2.39 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.86 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05718 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 304346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304346 -515.08774 -515.08774 94.469103 134.68289 35.482547 113.24187 -515.08774 0 304400 -515.08777 -515.08777 0.39308227 -1.1575953 1.5489818 0.78786034 -515.08777 0 304500 -515.08778 -515.08778 0.55426375 0.3408352 0.60187954 0.72007651 -515.08778 0 304596 -515.08778 -515.08778 0.0029075033 0.0049033421 -0.0025612255 0.0063803933 -515.08778 0 Loop time of 0.286179 on 1 procs for 250 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087742603 -515.087776038 -515.087776038 Force two-norm initial, final = 0.145369 9.84283e-06 Force max component initial, final = 0.10689 5.06387e-06 Final line search alpha, max atom move = 1 5.06387e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24407 | 0.24407 | 0.24407 | 0.0 | 85.28 Neigh | 0.0069649 | 0.0069649 | 0.0069649 | 0.0 | 2.43 Comm | 0.008265 | 0.008265 | 0.008265 | 0.0 | 2.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.11 Other | | 0.02651 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 304596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304596 -515.11799 -515.11799 42.468778 173.02116 61.385859 -107.00069 -515.11799 0 304600 -515.11812 -515.11812 -219.39616 -173.35733 -170.55459 -314.27655 -515.11812 0 304700 -515.11818 -515.11818 1.2771767 -0.60061349 0.84062263 3.591521 -515.11818 0 304800 -515.11818 -515.11818 -0.4485481 -0.4453446 -0.48517323 -0.41512649 -515.11818 0 304900 -515.11818 -515.11818 -0.0027349177 -0.0077314779 -0.0020034011 0.0015301258 -515.11818 0 305000 -515.11818 -515.11818 3.5164236e-06 -4.8166749e-05 -3.0077182e-05 8.8793202e-05 -515.11818 0 305034 -515.11818 -515.11818 3.0601063e-05 3.2014472e-05 3.1232801e-05 2.8555915e-05 -515.11818 0 Loop time of 0.518888 on 1 procs for 438 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.117987129 -515.118183856 -515.118183856 Force two-norm initial, final = 0.18164 4.21763e-08 Force max component initial, final = 0.137325 2.54077e-08 Final line search alpha, max atom move = 1 2.54077e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43866 | 0.43866 | 0.43866 | 0.0 | 84.54 Neigh | 0.015924 | 0.015924 | 0.015924 | 0.0 | 3.07 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 2.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.11 Other | | 0.04842 | | | 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 = 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 : 305034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305034 -515.16342 -515.16342 -143.84794 -53.903615 69.985829 -447.62603 -515.16342 0 305100 -515.16443 -515.16443 -25.307731 -19.082578 -30.580749 -26.259866 -515.16443 0 305200 -515.16445 -515.16445 0.89137868 4.0416425 -3.7016044 2.3340979 -515.16445 0 305300 -515.16445 -515.16445 -1.9481492 -2.4186034 -0.76217645 -2.6636677 -515.16445 0 305400 -515.16445 -515.16445 0.30619598 -0.12287217 -0.18382421 1.2252843 -515.16445 0 305489 -515.16445 -515.16445 -0.019988301 -0.024316385 0.041826749 -0.077475268 -515.16445 0 Loop time of 0.520476 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 = -515.16341795 -515.16444761 -515.16444761 Force two-norm initial, final = 0.38505 7.26603e-05 Force max component initial, final = 0.355269 6.14908e-05 Final line search alpha, max atom move = 1 6.14908e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42628 | 0.42628 | 0.42628 | 0.0 | 81.90 Neigh | 0.030686 | 0.030686 | 0.030686 | 0.0 | 5.90 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 3.05 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04701 | | | 9.03 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: 19494 ave 19494 max 19494 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 = 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 : 305489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305489 -515.22798 -515.22798 -262.76548 -115.23195 55.891887 -728.95638 -515.22798 0 305500 -515.2296 -515.2296 -92.742895 -65.646294 -63.790304 -148.79209 -515.2296 0 305600 -515.23017 -515.23017 34.962916 46.157711 -18.313804 77.044842 -515.23017 0 305700 -515.23018 -515.23018 0.9565473 2.1798251 2.1521171 -1.4623003 -515.23018 0 305800 -515.23018 -515.23018 1.6775655 0.28164824 2.0254909 2.7255574 -515.23018 0 305900 -515.23018 -515.23018 -0.32341203 -0.30097003 0.62258925 -1.2918553 -515.23018 0 306000 -515.23018 -515.23018 0.015710102 -0.0023372294 0.0043485068 0.045119027 -515.23018 0 306100 -515.23018 -515.23018 0.0050718896 0.0060203482 0.0069918851 0.0022034354 -515.23018 0 306200 -515.23018 -515.23018 0.0033430881 0.0042812776 0.0024386483 0.0033093383 -515.23018 0 306287 -515.23018 -515.23018 1.2604067e-07 -5.1901818e-07 2.0744508e-07 6.896951e-07 -515.23018 0 Loop time of 0.942331 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.227979229 -515.230179091 -515.230179091 Force two-norm initial, final = 0.615166 8.07937e-10 Force max component initial, final = 0.578446 5.47301e-10 Final line search alpha, max atom move = 1 5.47301e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.778 | 0.778 | 0.778 | 0.0 | 82.56 Neigh | 0.048009 | 0.048009 | 0.048009 | 0.0 | 5.09 Comm | 0.028717 | 0.028717 | 0.028717 | 0.0 | 3.05 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.10 Other | | 0.08648 | | | 9.18 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: 19510 ave 19510 max 19510 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 : 306287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306287 -515.30966 -515.30966 -286.57873 26.823719 8.9557354 -895.51566 -515.30966 0 306300 -515.31208 -515.31208 241.9727 664.79277 209.57407 -148.44873 -515.31208 0 306400 -515.31274 -515.31274 -9.1402978 -3.613367 -1.0918284 -22.715698 -515.31274 0 306500 -515.31274 -515.31274 0.032100349 -5.8334799 2.9247885 3.0049924 -515.31274 0 306600 -515.31274 -515.31274 0.040857921 0.39538956 -0.19642768 -0.07638811 -515.31274 0 306615 -515.31274 -515.31274 -0.024772755 -0.04724139 -0.0049291881 -0.022147688 -515.31274 0 Loop time of 0.390758 on 1 procs for 328 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 = -515.309658685 -515.312744447 -515.312744447 Force two-norm initial, final = 0.742474 4.74998e-05 Force max component initial, final = 0.71041 3.74632e-05 Final line search alpha, max atom move = 1 3.74632e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31099 | 0.31099 | 0.31099 | 0.0 | 79.59 Neigh | 0.033267 | 0.033267 | 0.033267 | 0.0 | 8.51 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.14 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.10 Other | | 0.03374 | | | 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 = 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 : 306615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306615 -515.40188 -515.40188 -305.35592 141.49395 -61.271563 -996.29014 -515.40188 0 306700 -515.40561 -515.40561 -15.155865 -3.8521076 -25.510019 -16.105469 -515.40561 0 306800 -515.40565 -515.40565 -0.32637052 -1.1674006 -0.39079619 0.57908524 -515.40565 0 306900 -515.40565 -515.40565 0.20299987 -0.26049083 0.60550993 0.2639805 -515.40565 0 307000 -515.40565 -515.40565 0.037159324 -0.29330971 0.29538893 0.10939875 -515.40565 0 307100 -515.40565 -515.40565 0.013202652 -0.063469011 0.11230574 -0.0092287777 -515.40565 0 307200 -515.40565 -515.40565 0.031583209 0.06140911 -0.0044356135 0.037776129 -515.40565 0 307300 -515.40565 -515.40565 0.0063941571 -0.0089112688 -0.01399975 0.04209349 -515.40565 0 307311 -515.40565 -515.40565 -0.023815494 -0.0070732662 -0.053375651 -0.010997564 -515.40565 0 Loop time of 0.78747 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401884451 -515.405650934 -515.405650934 Force two-norm initial, final = 0.834156 4.62818e-05 Force max component initial, final = 0.790106 4.23162e-05 Final line search alpha, max atom move = 1 4.23162e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66104 | 0.66104 | 0.66104 | 0.0 | 83.94 Neigh | 0.02941 | 0.02941 | 0.02941 | 0.0 | 3.73 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 3.00 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.11 Other | | 0.07246 | | | 9.20 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: 19494 ave 19494 max 19494 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 : 307311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307311 -515.49799 -515.49799 -365.00855 96.306715 -130.19712 -1061.1352 -515.49799 0 307400 -515.50228 -515.50228 60.703401 82.767702 133.8104 -34.467896 -515.50228 0 307500 -515.50236 -515.50236 0.10140103 -0.76615938 3.2367472 -2.1663847 -515.50236 0 307600 -515.50236 -515.50236 0.043685381 0.034746124 -0.079834691 0.17614471 -515.50236 0 307700 -515.50236 -515.50236 -0.26685119 -0.11140257 -0.47162366 -0.21752734 -515.50236 0 307800 -515.50236 -515.50236 -5.4058768e-05 -2.4168288e-05 -5.8263782e-05 -7.9744233e-05 -515.50236 0 307865 -515.50236 -515.50236 0.00014278788 8.3243807e-05 0.00015424153 0.0001908783 -515.50236 0 Loop time of 0.646407 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497991608 -515.502358861 -515.502358861 Force two-norm initial, final = 0.889366 2.06061e-07 Force max component initial, final = 0.841257 1.5134e-07 Final line search alpha, max atom move = 1 1.5134e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52158 | 0.52158 | 0.52158 | 0.0 | 80.69 Neigh | 0.047339 | 0.047339 | 0.047339 | 0.0 | 7.32 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.10 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.0567 | | | 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: 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 = 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 : 307865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307865 -515.59526 -515.59526 -438.83051 -55.859053 -179.07974 -1081.5528 -515.59526 0 307900 -515.59948 -515.59948 -286.6778 -314.19555 -267.81848 -278.01937 -515.59948 0 308000 -515.59986 -515.59986 -3.4425999 -6.9987658 4.0124309 -7.3414649 -515.59986 0 308100 -515.59986 -515.59986 0.63977517 1.4798144 -2.0182485 2.4577596 -515.59986 0 308200 -515.59986 -515.59986 0.25347125 0.37681505 -0.2537512 0.6373499 -515.59986 0 308300 -515.59986 -515.59986 0.011313797 -0.019221158 0.038623735 0.014538813 -515.59986 0 308347 -515.59986 -515.59986 0.0059061131 0.0072003214 0.0065325415 0.0039854763 -515.59986 0 Loop time of 0.566618 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595258903 -515.599859807 -515.599859807 Force two-norm initial, final = 0.911232 1.47477e-05 Force max component initial, final = 0.857129 5.70347e-06 Final line search alpha, max atom move = 1 5.70347e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45745 | 0.45745 | 0.45745 | 0.0 | 80.73 Neigh | 0.03999 | 0.03999 | 0.03999 | 0.0 | 7.06 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 3.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.10 Other | | 0.05086 | | | 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: 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 = 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 : 308347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308347 -515.68804 -515.68804 -401.56595 -35.805149 -151.67015 -1017.2226 -515.68804 0 308400 -515.69188 -515.69188 98.684192 170.04803 79.753214 46.251333 -515.69188 0 308500 -515.6921 -515.6921 -2.8727921 -2.6766169 -2.8444289 -3.0973306 -515.6921 0 308600 -515.6921 -515.6921 1.5187755 2.5479881 0.85477157 1.153567 -515.6921 0 308700 -515.6921 -515.6921 0.95502396 1.7272179 -2.8520328 3.9898868 -515.6921 0 308792 -515.6921 -515.6921 -0.073740985 -0.039161585 -0.13526437 -0.046796995 -515.6921 0 Loop time of 0.542186 on 1 procs for 445 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688043671 -515.692102915 -515.692102915 Force two-norm initial, final = 0.853225 0.000187082 Force max component initial, final = 0.805826 0.000107118 Final line search alpha, max atom move = 1 0.000107118 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42806 | 0.42806 | 0.42806 | 0.0 | 78.95 Neigh | 0.049064 | 0.049064 | 0.049064 | 0.0 | 9.05 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.21 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.04705 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 308792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308792 -515.76807 -515.76807 -404.77441 -35.253416 -96.985104 -1082.0847 -515.76807 0 308800 -515.77019 -515.77019 135.59728 334.51436 -232.51921 304.79669 -515.77019 0 308900 -515.772 -515.772 0.90660429 7.9314957 11.15499 -16.366673 -515.772 0 309000 -515.77201 -515.77201 -0.7745395 -0.86590377 -1.0141057 -0.44360904 -515.77201 0 309100 -515.77201 -515.77201 -0.19204761 -0.31322532 -0.24259065 -0.020326846 -515.77201 0 309200 -515.77201 -515.77201 -0.0077740195 -0.022709523 0.0041357452 -0.0047482804 -515.77201 0 309201 -515.77201 -515.77201 0.027637492 0.037534353 0.017275147 0.028102975 -515.77201 0 Loop time of 0.510054 on 1 procs for 409 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768074091 -515.772008173 -515.772008173 Force two-norm initial, final = 0.88929 4.61806e-05 Force max component initial, final = 0.856888 2.97072e-05 Final line search alpha, max atom move = 1 2.97072e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40343 | 0.40343 | 0.40343 | 0.0 | 79.10 Neigh | 0.044554 | 0.044554 | 0.044554 | 0.0 | 8.74 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.23 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.04499 | | | 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: 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 = 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 : 309201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309201 -515.8292 -515.8292 -337.84036 -39.7739 -25.959143 -947.78803 -515.8292 0 309300 -515.83169 -515.83169 12.909236 92.498182 12.830128 -66.600602 -515.83169 0 309400 -515.83172 -515.83172 -5.5834984 -8.9516065 -3.8165314 -3.9823573 -515.83172 0 309500 -515.83172 -515.83172 0.57881245 0.50710845 0.67142661 0.5579023 -515.83172 0 309545 -515.83172 -515.83172 -0.047343231 -0.031397287 -0.041197836 -0.06943457 -515.83172 0 Loop time of 0.429778 on 1 procs for 344 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.829200515 -515.831717248 -515.831717248 Force two-norm initial, final = 0.77035 9.53928e-05 Force max component initial, final = 0.750229 5.49689e-05 Final line search alpha, max atom move = 1 5.49689e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33092 | 0.33092 | 0.33092 | 0.0 | 77.00 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 10.89 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 3.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.10 Other | | 0.03729 | | | 8.68 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: 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 = 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 : 309545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309545 -515.86115 -515.86115 -215.35165 -80.564047 35.129898 -600.6208 -515.86115 0 309600 -515.86189 -515.86189 26.712561 52.059448 -41.779149 69.857383 -515.86189 0 309700 -515.86197 -515.86197 -1.5620917 1.235289 -3.1078063 -2.813758 -515.86197 0 309800 -515.86197 -515.86197 0.48964217 1.5343621 0.5641103 -0.6295459 -515.86197 0 309900 -515.86197 -515.86197 0.049550824 0.038669395 0.054769684 0.055213393 -515.86197 0 309955 -515.86197 -515.86197 -0.0006992655 0.025699558 0.0053564663 -0.033153821 -515.86197 0 Loop time of 0.500386 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 = -515.861148107 -515.861974365 -515.861974365 Force two-norm initial, final = 0.489244 3.83759e-05 Force max component initial, final = 0.475288 2.62376e-05 Final line search alpha, max atom move = 1 2.62376e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3911 | 0.3911 | 0.3911 | 0.0 | 78.16 Neigh | 0.048321 | 0.048321 | 0.048321 | 0.0 | 9.66 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.26 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.12 Other | | 0.044 | | | 8.79 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: 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 = 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 : 309955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309955 -515.85735 -515.85735 -72.247522 -140.16935 104.24852 -180.82174 -515.85735 0 310000 -515.8574 -515.8574 0.80551083 -0.3708787 0.7614741 2.0259371 -515.8574 0 310100 -515.8574 -515.8574 -0.061766291 -0.080065902 0.2218646 -0.32709756 -515.8574 0 310164 -515.8574 -515.8574 -0.014519452 -0.010390737 0.001012006 -0.034179626 -515.8574 0 Loop time of 0.238247 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 = -515.857354225 -515.857403637 -515.857403637 Force two-norm initial, final = 0.199584 4.28676e-05 Force max component initial, final = 0.143064 2.7043e-05 Final line search alpha, max atom move = 1 2.7043e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19854 | 0.19854 | 0.19854 | 0.0 | 83.33 Neigh | 0.010595 | 0.010595 | 0.010595 | 0.0 | 4.45 Comm | 0.0072422 | 0.0072422 | 0.0072422 | 0.0 | 3.04 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.02157 | | | 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: 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 = 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 : 310164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310164 -515.818 -515.818 63.807713 -198.81099 167.48735 222.74678 -515.818 0 310200 -515.81833 -515.81833 15.181363 13.679563 6.6712086 25.193316 -515.81833 0 310300 -515.81834 -515.81834 -0.63771986 0.21575438 -2.451695 0.32278099 -515.81834 0 310400 -515.81834 -515.81834 -0.62543678 -1.953092 0.041872389 0.034909238 -515.81834 0 310500 -515.81834 -515.81834 -0.21812103 0.08229736 -0.072927432 -0.66373302 -515.81834 0 310600 -515.81834 -515.81834 -0.00090025212 0.00070917181 0.0032546686 -0.0066645968 -515.81834 0 310634 -515.81834 -515.81834 -0.0016195143 -0.0013786974 -0.0018375145 -0.001642331 -515.81834 0 Loop time of 0.540735 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818004912 -515.818344531 -515.818344531 Force two-norm initial, final = 0.284841 2.75122e-06 Force max component initial, final = 0.176225 1.45371e-06 Final line search alpha, max atom move = 1 1.45371e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45737 | 0.45737 | 0.45737 | 0.0 | 84.58 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.95 Comm | 0.016002 | 0.016002 | 0.016002 | 0.0 | 2.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.05073 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 310634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310634 -515.74925 -515.74925 189.30474 -222.94957 215.37445 575.48934 -515.74925 0 310700 -515.75061 -515.75061 33.569562 45.669749 19.205139 35.833797 -515.75061 0 310800 -515.75064 -515.75064 0.50279706 -0.34262026 0.80345663 1.0475548 -515.75064 0 310900 -515.75064 -515.75064 0.42943574 0.67263009 0.3376865 0.27799061 -515.75064 0 311000 -515.75064 -515.75064 0.092147501 0.71255419 -0.5709859 0.13487421 -515.75064 0 311059 -515.75064 -515.75064 0.013007288 0.05866144 -0.03565042 0.016010844 -515.75064 0 Loop time of 0.49155 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749252048 -515.750643967 -515.750643967 Force two-norm initial, final = 0.542706 5.62807e-05 Force max component initial, final = 0.455326 4.64282e-05 Final line search alpha, max atom move = 1 4.64282e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40344 | 0.40344 | 0.40344 | 0.0 | 82.08 Neigh | 0.028774 | 0.028774 | 0.028774 | 0.0 | 5.85 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 3.04 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04376 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 311059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311059 -515.66213 -515.66213 276.47191 -216.82307 203.6617 842.5771 -515.66213 0 311100 -515.66456 -515.66456 -10.149699 1.9646325 -29.943699 -2.4700297 -515.66456 0 311200 -515.6647 -515.6647 -3.2722946 -8.0819888 1.5652397 -3.3001348 -515.6647 0 311300 -515.66471 -515.66471 2.2765563 4.5880637 1.2216436 1.0199615 -515.66471 0 311400 -515.66471 -515.66471 -0.68811094 -3.3029085 0.61202446 0.62655122 -515.66471 0 311500 -515.66471 -515.66471 0.32074394 0.99147143 0.4442748 -0.4735144 -515.66471 0 311600 -515.66471 -515.66471 -0.091372481 -0.10810612 -0.054313608 -0.11169772 -515.66471 0 311672 -515.66471 -515.66471 0.0028449505 -0.011326285 0.0083812216 0.011479915 -515.66471 0 Loop time of 0.741559 on 1 procs for 613 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.662132298 -515.664705925 -515.664705925 Force two-norm initial, final = 0.739915 1.45241e-05 Force max component initial, final = 0.666757 9.08345e-06 Final line search alpha, max atom move = 1 9.08345e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60872 | 0.60872 | 0.60872 | 0.0 | 82.09 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 5.68 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 3.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.06728 | | | 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: 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 = 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 : 311672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311672 -515.61192 -515.61192 349.25142 156.68353 -16.059151 907.12989 -515.61192 0 311700 -515.61395 -515.61395 -245.8838 -209.19918 -267.08706 -261.36517 -515.61395 0 311800 -515.61431 -515.61431 -8.4945763 -12.780901 -6.9056881 -5.7971399 -515.61431 0 311900 -515.61432 -515.61432 2.1674761 -0.7923985 4.1692229 3.1256039 -515.61432 0 312000 -515.61432 -515.61432 -0.019889587 -0.25475758 -0.033089433 0.22817826 -515.61432 0 312100 -515.61432 -515.61432 0.5619736 0.91563991 0.3087268 0.46155408 -515.61432 0 312200 -515.61432 -515.61432 -0.013134952 0.018682316 -0.018205245 -0.039881927 -515.61432 0 312262 -515.61432 -515.61432 0.023959237 0.048210845 0.010862261 0.012804604 -515.61432 0 Loop time of 0.714892 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 = -515.611919164 -515.614315928 -515.614315928 Force two-norm initial, final = 0.750532 4.68569e-05 Force max component initial, final = 0.718011 3.81725e-05 Final line search alpha, max atom move = 1 3.81725e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58614 | 0.58614 | 0.58614 | 0.0 | 81.99 Neigh | 0.041303 | 0.041303 | 0.041303 | 0.0 | 5.78 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 3.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.06467 | | | 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: 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 = 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 : 312262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312262 -515.51548 -515.51548 384.72818 -88.436108 178.76553 1063.8551 -515.51548 0 312300 -515.51934 -515.51934 122.43933 140.00102 176.50679 50.810186 -515.51934 0 312400 -515.51965 -515.51965 2.4787714 2.9576375 1.9309313 2.5477455 -515.51965 0 312500 -515.51966 -515.51966 -1.6409114 -2.2190711 -0.52255759 -2.1811057 -515.51966 0 312600 -515.51966 -515.51966 -0.32441948 -0.64197779 0.10326585 -0.43454649 -515.51966 0 312700 -515.51966 -515.51966 -3.1536578e-05 -0.0067695153 0.011186847 -0.0045119412 -515.51966 0 312800 -515.51966 -515.51966 0.00011468104 0.00033585701 -3.3207699e-06 1.1506879e-05 -515.51966 0 312900 -515.51966 -515.51966 1.1734009e-06 -6.0508264e-06 2.3074104e-06 7.2636186e-06 -515.51966 0 313000 -515.51966 -515.51966 1.5923344e-07 9.0257398e-08 1.5176647e-07 2.3567647e-07 -515.51966 0 313082 -515.51966 -515.51966 -7.8344309e-09 -9.0790316e-09 -9.0727351e-09 -5.3515261e-09 -515.51966 0 Loop time of 0.928249 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515480584 -515.519657178 -515.519657178 Force two-norm initial, final = 0.898407 1.48478e-11 Force max component initial, final = 0.842347 7.19208e-12 Final line search alpha, max atom move = 1 7.19208e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77578 | 0.77578 | 0.77578 | 0.0 | 83.57 Neigh | 0.039571 | 0.039571 | 0.039571 | 0.0 | 4.26 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 2.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.11 Other | | 0.08419 | | | 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 = 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 : 313082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313082 -515.42622 -515.42622 273.99748 -221.1135 57.045459 986.06049 -515.42622 0 313100 -515.42903 -515.42903 193.62858 302.58007 410.61609 -132.31043 -515.42903 0 313200 -515.42969 -515.42969 -2.1887085 -3.0516695 -2.3591671 -1.1552888 -515.42969 0 313300 -515.42969 -515.42969 1.6277096 1.197383 1.770263 1.9154829 -515.42969 0 313400 -515.42969 -515.42969 0.48560698 0.56185857 0.2088671 0.68609527 -515.42969 0 313500 -515.42969 -515.42969 0.61305922 1.1847714 0.41659909 0.23780722 -515.42969 0 313600 -515.42969 -515.42969 0.00468151 -0.011895511 0.014690752 0.01124929 -515.42969 0 313685 -515.42969 -515.42969 -0.00034291453 -0.00085888233 0.00019818107 -0.00036804232 -515.42969 0 Loop time of 0.686244 on 1 procs for 603 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.426224018 -515.429688752 -515.429688752 Force two-norm initial, final = 0.839082 8.68995e-07 Force max component initial, final = 0.781039 6.80578e-07 Final line search alpha, max atom move = 1 6.80578e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57284 | 0.57284 | 0.57284 | 0.0 | 83.48 Neigh | 0.029689 | 0.029689 | 0.029689 | 0.0 | 4.33 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 2.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06241 | | | 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 = 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 : 313685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313685 -515.3445 -515.3445 201.05765 -238.94946 -24.968258 867.09068 -515.3445 0 313700 -515.34667 -515.34667 2.3234274 38.815507 10.290905 -42.13613 -515.34667 0 313800 -515.34716 -515.34716 -7.997269 14.445658 -48.064435 9.6269702 -515.34716 0 313900 -515.34717 -515.34717 1.8601123 0.29699947 1.5399218 3.7434157 -515.34717 0 314000 -515.34717 -515.34717 0.0025481722 1.3895532 0.59484344 -1.9767521 -515.34717 0 314100 -515.34717 -515.34717 0.0029154056 0.041764157 -0.0071156553 -0.025902285 -515.34717 0 314200 -515.34717 -515.34717 -0.00056814384 -0.0008094869 -0.0016566065 0.00076166188 -515.34717 0 314276 -515.34717 -515.34717 6.1644642e-05 4.8779181e-05 5.2845475e-05 8.3309271e-05 -515.34717 0 Loop time of 0.76165 on 1 procs for 591 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 = -515.344497553 -515.347171159 -515.347171159 Force two-norm initial, final = 0.746383 8.74123e-08 Force max component initial, final = 0.687 6.59985e-08 Final line search alpha, max atom move = 1 6.59985e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60035 | 0.60035 | 0.60035 | 0.0 | 78.82 Neigh | 0.05261 | 0.05261 | 0.05261 | 0.0 | 6.91 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 5.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.06733 | | | 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 = 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 : 314276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314276 -515.27528 -515.27528 252.54873 -24.901007 -33.223623 815.77083 -515.27528 0 314300 -515.27741 -515.27741 -120.79733 -103.57753 -179.17007 -79.644399 -515.27741 0 314400 -515.27764 -515.27764 -10.300887 5.1100187 -23.332437 -12.680244 -515.27764 0 314500 -515.27764 -515.27764 -0.15583839 0.1221234 -0.29552576 -0.29411283 -515.27764 0 314600 -515.27764 -515.27764 -0.11691986 -0.61951196 -0.0025729001 0.27132528 -515.27764 0 314700 -515.27764 -515.27764 -0.00022529395 0.00077917059 0.00047756336 -0.0019326158 -515.27764 0 314800 -515.27764 -515.27764 -3.1605044e-05 -5.1461412e-05 3.9308941e-06 -4.7284613e-05 -515.27764 0 314830 -515.27764 -515.27764 -6.7975766e-05 -0.00033789776 0.00019443097 -6.0460505e-05 -515.27764 0 Loop time of 0.638598 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.275284264 -515.277639865 -515.277639865 Force two-norm initial, final = 0.67921 3.13673e-07 Force max component initial, final = 0.646482 2.67844e-07 Final line search alpha, max atom move = 1 2.67844e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52075 | 0.52075 | 0.52075 | 0.0 | 81.55 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 6.28 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 3.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.05701 | | | 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: 19510 ave 19510 max 19510 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 : 314830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314830 -515.22451 -515.22451 297.47422 152.42537 -22.043099 762.04039 -515.22451 0 314900 -515.22643 -515.22643 -5.1404012 -9.8144228 1.4873198 -7.0941006 -515.22643 0 315000 -515.22647 -515.22647 0.14911525 2.2183863 -1.5437666 -0.22727396 -515.22647 0 315100 -515.22647 -515.22647 2.0254613 2.3923562 1.4114121 2.2726156 -515.22647 0 315200 -515.22647 -515.22647 -1.0313541 -0.039448437 -1.3428635 -1.7117503 -515.22647 0 315279 -515.22647 -515.22647 0.020385132 0.040374696 0.0025397831 0.018240916 -515.22647 0 Loop time of 0.527271 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.224506493 -515.226469569 -515.226469569 Force two-norm initial, final = 0.642128 3.87276e-05 Force max component initial, final = 0.604054 3.20108e-05 Final line search alpha, max atom move = 1 3.20108e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42376 | 0.42376 | 0.42376 | 0.0 | 80.37 Neigh | 0.040525 | 0.040525 | 0.040525 | 0.0 | 7.69 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.04603 | | | 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 = 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 : 315279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315279 -515.1926 -515.1926 198.82443 11.728977 -15.730876 600.47519 -515.1926 0 315300 -515.1935 -515.1935 10.846478 19.256234 23.19217 -9.9089694 -515.1935 0 315400 -515.19369 -515.19369 -0.38788438 8.3367566 -0.99062039 -8.5097894 -515.19369 0 315500 -515.19369 -515.19369 -0.39616253 -2.1240482 3.4203871 -2.4848265 -515.19369 0 315600 -515.19369 -515.19369 -0.090603646 0.018263599 0.12888533 -0.41895987 -515.19369 0 315700 -515.19369 -515.19369 0.012137931 0.012881135 0.027094416 -0.0035617575 -515.19369 0 315788 -515.19369 -515.19369 -0.0010815235 0.00069029487 -0.0014458956 -0.0024889697 -515.19369 0 Loop time of 0.570108 on 1 procs for 509 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.19260465 -515.193691218 -515.193691218 Force two-norm initial, final = 0.492804 2.35114e-06 Force max component initial, final = 0.476117 1.97342e-06 Final line search alpha, max atom move = 1 1.97342e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46777 | 0.46777 | 0.46777 | 0.0 | 82.05 Neigh | 0.033871 | 0.033871 | 0.033871 | 0.0 | 5.94 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 3.08 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.05028 | | | 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 = 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 : 315788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315788 -515.1745 -515.1745 117.92473 -86.936357 -8.8867938 449.59734 -515.1745 0 315800 -515.17483 -515.17483 -74.445615 -88.371522 -46.319962 -88.645362 -515.17483 0 315900 -515.175 -515.175 -4.7699731 -6.7648355 -8.0286471 0.4835633 -515.175 0 316000 -515.175 -515.175 -1.7338481 -4.3493352 -2.269794 1.417585 -515.175 0 316100 -515.175 -515.175 -0.060545133 -0.049441691 0.022156741 -0.15435045 -515.175 0 316200 -515.175 -515.175 -0.069134642 -0.027568296 -0.083168084 -0.096667546 -515.175 0 316300 -515.175 -515.175 -9.4590422e-05 -0.0025684121 0.0023222651 -3.7624224e-05 -515.175 0 316302 -515.175 -515.175 -0.00016635377 8.0175135e-05 -8.5792701e-05 -0.00049344374 -515.175 0 Loop time of 0.497362 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174497651 -515.175002863 -515.175002863 Force two-norm initial, final = 0.371031 7.46876e-07 Force max component initial, final = 0.356555 3.91304e-07 Final line search alpha, max atom move = 1 3.91304e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42068 | 0.42068 | 0.42068 | 0.0 | 84.58 Neigh | 0.018274 | 0.018274 | 0.018274 | 0.0 | 3.67 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 2.93 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.11 Other | | 0.04317 | | | 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 = 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 : 316302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316302 -515.16959 -515.16959 116.55822 2.3451962 1.8522941 345.47716 -515.16959 0 316400 -515.16982 -515.16982 -1.8947692 -0.97923584 -3.5643998 -1.1406721 -515.16982 0 316500 -515.16982 -515.16982 1.0766679 0.87286954 1.2520177 1.1051165 -515.16982 0 316600 -515.16982 -515.16982 0.01381644 -0.038455992 0.0030028076 0.076902504 -515.16982 0 316700 -515.16982 -515.16982 0.047244571 0.077134366 0.021028265 0.04357108 -515.16982 0 316728 -515.16982 -515.16982 2.8014211e-05 0.0026920258 -0.0022926568 -0.00031532634 -515.16982 0 Loop time of 0.47902 on 1 procs for 426 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 = -515.16959429 -515.169822083 -515.169822083 Force two-norm initial, final = 0.276991 2.82929e-06 Force max component initial, final = 0.274018 2.13545e-06 Final line search alpha, max atom move = 1 2.13545e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39138 | 0.39138 | 0.39138 | 0.0 | 81.70 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 6.55 Comm | 0.014491 | 0.014491 | 0.014491 | 0.0 | 3.03 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.04121 | | | 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 = 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 : 316728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316728 -515.17815 -515.17815 108.79062 91.278561 12.947927 222.14536 -515.17815 0 316800 -515.17821 -515.17821 1.9570468 8.5077281 -0.51627808 -2.1203095 -515.17821 0 316900 -515.17822 -515.17822 0.053767446 1.434247 -3.3291358 2.0561912 -515.17822 0 317000 -515.17822 -515.17822 -0.31118014 -0.21165607 0.42662295 -1.1485073 -515.17822 0 317100 -515.17822 -515.17822 0.68457762 0.86954905 0.52968047 0.65450335 -515.17822 0 317176 -515.17822 -515.17822 -0.010451927 0.025395804 -0.028732253 -0.028019332 -515.17822 0 Loop time of 0.449264 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.178149447 -515.178217137 -515.178217137 Force two-norm initial, final = 0.191873 3.79511e-05 Force max component initial, final = 0.176216 2.27941e-05 Final line search alpha, max atom move = 1 2.27941e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38614 | 0.38614 | 0.38614 | 0.0 | 85.95 Neigh | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 2.16 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 2.85 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.11 Other | | 0.04007 | | | 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: 19518 ave 19518 max 19518 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 : 317176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317176 -515.19966 -515.19966 86.778507 171.39763 25.336831 63.601059 -515.19966 0 317200 -515.19972 -515.19972 1.2437601 -4.9117856 2.7462032 5.8968627 -515.19972 0 317300 -515.19972 -515.19972 0.47963627 0.58628065 0.15743466 0.69519351 -515.19972 0 317400 -515.19972 -515.19972 0.29774233 0.56883995 0.30203385 0.022353179 -515.19972 0 317500 -515.19972 -515.19972 0.21775023 0.3855348 0.16931544 0.098400438 -515.19972 0 317600 -515.19972 -515.19972 0.022839821 -0.039130893 0.068590463 0.039059894 -515.19972 0 317700 -515.19972 -515.19972 0.00042500857 0.0003442251 0.00096242977 -3.1629175e-05 -515.19972 0 317800 -515.19972 -515.19972 3.5776801e-08 -3.9060705e-07 2.5664947e-07 2.4128799e-07 -515.19972 0 317900 -515.19972 -515.19972 8.9957403e-09 4.5978003e-08 -1.5488252e-08 -3.5025302e-09 -515.19972 0 317911 -515.19972 -515.19972 1.4589809e-09 -2.4024289e-10 3.5564957e-09 1.0606898e-09 -515.19972 0 Loop time of 0.789115 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.199657707 -515.199723035 -515.199723035 Force two-norm initial, final = 0.153401 7.57117e-12 Force max component initial, final = 0.135971 2.82156e-12 Final line search alpha, max atom move = 1 2.82156e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 87.39 Neigh | 0.003263 | 0.003263 | 0.003263 | 0.0 | 0.41 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.11 Other | | 0.0733 | | | 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 = 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 : 317911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317911 -515.23409 -515.23409 -27.388864 74.129248 35.03695 -191.33279 -515.23409 0 318000 -515.23449 -515.23449 -2.6350609 -0.4054607 0.28255745 -7.7822794 -515.23449 0 318100 -515.23449 -515.23449 -1.0605246 -2.3913851 -0.56709011 -0.22309845 -515.23449 0 318200 -515.23449 -515.23449 -0.19779721 -0.49244823 -0.25713157 0.15618816 -515.23449 0 318300 -515.23449 -515.23449 -0.093020313 -0.72337345 0.080201167 0.36411134 -515.23449 0 318367 -515.23449 -515.23449 0.056243761 0.083117958 0.0018855101 0.083727815 -515.23449 0 Loop time of 0.509134 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.234088807 -515.234490004 -515.234490004 Force two-norm initial, final = 0.190242 9.42955e-05 Force max component initial, final = 0.151792 6.64262e-05 Final line search alpha, max atom move = 1 6.64262e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43118 | 0.43118 | 0.43118 | 0.0 | 84.69 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 3.14 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 2.92 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04645 | | | 9.12 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: 19510 ave 19510 max 19510 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 : 318367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318367 -515.28506 -515.28506 -190.83109 -110.98752 41.215797 -502.72153 -515.28506 0 318400 -515.28629 -515.28629 23.765872 -22.017741 110.76442 -17.449064 -515.28629 0 318500 -515.28638 -515.28638 -4.632905 -8.3041334 0.14764254 -5.742224 -515.28638 0 318600 -515.28638 -515.28638 -2.1116225 -5.4270504 -1.3100237 0.40220678 -515.28638 0 318700 -515.28638 -515.28638 -1.1910569 -0.82138252 -2.5725042 -0.17928382 -515.28638 0 318800 -515.28638 -515.28638 0.11037835 0.16915848 0.039912987 0.12206357 -515.28638 0 318803 -515.28638 -515.28638 -0.0081589838 -0.024386418 -0.012286264 0.01219573 -515.28638 0 Loop time of 0.47211 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285063376 -515.286379274 -515.286379274 Force two-norm initial, final = 0.437051 3.2548e-05 Force max component initial, final = 0.3988 1.93424e-05 Final line search alpha, max atom move = 1 1.93424e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39178 | 0.39178 | 0.39178 | 0.0 | 82.98 Neigh | 0.023638 | 0.023638 | 0.023638 | 0.0 | 5.01 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 3.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.04196 | | | 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: 19494 ave 19494 max 19494 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 : 318803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318803 -515.35363 -515.35363 -216.71316 3.9450814 46.116762 -700.20131 -515.35363 0 318900 -515.35569 -515.35569 4.0685535 11.141366 -0.66007984 1.7243739 -515.35569 0 319000 -515.3557 -515.3557 1.3237155 0.89209482 3.3515628 -0.27251099 -515.3557 0 319100 -515.3557 -515.3557 0.7585641 0.48006765 2.1756815 -0.38005681 -515.3557 0 319200 -515.3557 -515.3557 -0.0044268392 0.010770911 0.0058681167 -0.029919545 -515.3557 0 319300 -515.3557 -515.3557 -0.00064472004 -0.0011615214 -0.00054320417 -0.00022943459 -515.3557 0 319400 -515.3557 -515.3557 1.5432299e-07 2.0886134e-06 4.9163415e-06 -6.5419859e-06 -515.3557 0 319401 -515.3557 -515.3557 -7.2776286e-07 -2.1076804e-06 -2.6156392e-06 2.540031e-06 -515.3557 0 Loop time of 0.698195 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.353625738 -515.355699244 -515.355699244 Force two-norm initial, final = 0.586083 5.69321e-09 Force max component initial, final = 0.55534 2.0739e-09 Final line search alpha, max atom move = 1 2.0739e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57533 | 0.57533 | 0.57533 | 0.0 | 82.40 Neigh | 0.038697 | 0.038697 | 0.038697 | 0.0 | 5.54 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 3.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06216 | | | 8.90 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 = 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 : 319401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319401 -515.43481 -515.43481 -200.19629 182.6245 32.220106 -815.43347 -515.43481 0 319500 -515.43738 -515.43738 34.685468 68.68355 6.2664334 29.10642 -515.43738 0 319600 -515.4374 -515.4374 -1.682149 -2.1658316 -1.8787644 -1.0018509 -515.4374 0 319700 -515.4374 -515.4374 -0.45925661 -0.56759314 -0.40527675 -0.40489992 -515.4374 0 319800 -515.4374 -515.4374 0.011349622 0.012220064 0.012797102 0.0090316981 -515.4374 0 319893 -515.4374 -515.4374 -2.0895034e-05 -0.00035791336 0.0001179761 0.00017725216 -515.4374 0 Loop time of 0.601026 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.434807382 -515.437397876 -515.437397876 Force two-norm initial, final = 0.692906 3.62487e-07 Force max component initial, final = 0.646575 2.83702e-07 Final line search alpha, max atom move = 1 2.83702e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48808 | 0.48808 | 0.48808 | 0.0 | 81.21 Neigh | 0.041174 | 0.041174 | 0.041174 | 0.0 | 6.85 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.02 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.05294 | | | 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: 19494 ave 19494 max 19494 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 : 319893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319893 -515.52217 -515.52217 -264.66575 165.90442 -47.217914 -912.68376 -515.52217 0 319900 -515.52415 -515.52415 76.064839 45.15464 -10.71617 193.75605 -515.52415 0 320000 -515.52537 -515.52537 -12.922943 -9.5137871 -10.414714 -18.840327 -515.52537 0 320100 -515.52538 -515.52538 -2.4264132 4.1557121 -8.3363435 -3.0986082 -515.52538 0 320200 -515.52538 -515.52538 -1.0376839 -3.7952361 -0.31167666 0.99386119 -515.52538 0 320300 -515.52539 -515.52539 -0.0072313634 0.0001272188 -0.0070899688 -0.01473134 -515.52539 0 320349 -515.52539 -515.52539 0.079172016 0.0015867327 0.12241052 0.1135188 -515.52539 0 Loop time of 0.558343 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522167287 -515.525385484 -515.525385484 Force two-norm initial, final = 0.769254 0.000132779 Force max component initial, final = 0.723514 9.70119e-05 Final line search alpha, max atom move = 1 9.70119e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4466 | 0.4466 | 0.4466 | 0.0 | 79.99 Neigh | 0.045296 | 0.045296 | 0.045296 | 0.0 | 8.11 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 3.13 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.04831 | | | 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 = 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 : 320349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320349 -515.61235 -515.61235 -391.09637 -19.259027 -172.78845 -981.24164 -515.61235 0 320400 -515.61591 -515.61591 -79.943032 -48.910566 17.219654 -208.13818 -515.61591 0 320500 -515.61611 -515.61611 -22.648267 -19.959225 -25.745174 -22.240403 -515.61611 0 320600 -515.61611 -515.61611 -0.071904733 -0.10675446 -0.01732528 -0.091634454 -515.61611 0 320690 -515.61611 -515.61611 -0.0054006536 0.013011313 -0.007152479 -0.022060794 -515.61611 0 Loop time of 0.429154 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612349382 -515.61611234 -515.61611234 Force two-norm initial, final = 0.826728 2.58728e-05 Force max component initial, final = 0.777638 1.74841e-05 Final line search alpha, max atom move = 1 1.74841e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3347 | 0.3347 | 0.3347 | 0.0 | 77.99 Neigh | 0.044086 | 0.044086 | 0.044086 | 0.0 | 10.27 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 3.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.10 Other | | 0.03592 | | | 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 = 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 : 320690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320690 -515.69916 -515.69916 -362.2743 -0.43373832 -196.94433 -889.44482 -515.69916 0 320700 -515.70148 -515.70148 -179.49996 -287.75825 -39.933251 -210.80836 -515.70148 0 320800 -515.7023 -515.7023 -1.1195368 2.0370222 -3.5912834 -1.8043493 -515.7023 0 320900 -515.70231 -515.70231 -0.093198272 0.16497865 0.14685781 -0.59143128 -515.70231 0 321000 -515.70231 -515.70231 0.022118572 0.021494368 0.018375278 0.02648607 -515.70231 0 321084 -515.70231 -515.70231 0.00061713822 -0.00011646909 -0.00024074804 0.0022086318 -515.70231 0 Loop time of 0.46073 on 1 procs for 394 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 = -515.699162385 -515.702310019 -515.702310019 Force two-norm initial, final = 0.756611 3.68545e-06 Force max component initial, final = 0.704636 1.74981e-06 Final line search alpha, max atom move = 1 1.74981e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37558 | 0.37558 | 0.37558 | 0.0 | 81.52 Neigh | 0.03079 | 0.03079 | 0.03079 | 0.0 | 6.68 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 3.02 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.03989 | | | 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: 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 : 321084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321084 -515.7721 -515.7721 -323.66931 34.397236 -155.28856 -850.11662 -515.7721 0 321100 -515.77417 -515.77417 -45.728668 -21.625309 -62.006143 -53.554552 -515.77417 0 321200 -515.77469 -515.77469 -11.140633 4.4371864 -25.033571 -12.825515 -515.77469 0 321300 -515.7747 -515.7747 1.0525862 0.24631327 2.4808651 0.4305802 -515.7747 0 321400 -515.7747 -515.7747 -0.20782226 0.21648736 -0.2223979 -0.61755623 -515.7747 0 321500 -515.7747 -515.7747 0.0002997903 -0.00037493548 0.00099984324 0.00027446313 -515.7747 0 321582 -515.7747 -515.7747 5.9629292e-06 -3.6573251e-05 0.00011505406 -6.059202e-05 -515.7747 0 Loop time of 0.592002 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772100023 -515.774704206 -515.774704206 Force two-norm initial, final = 0.711231 1.07649e-07 Force max component initial, final = 0.673264 9.10946e-08 Final line search alpha, max atom move = 1 9.10946e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47831 | 0.47831 | 0.47831 | 0.0 | 80.79 Neigh | 0.043533 | 0.043533 | 0.043533 | 0.0 | 7.35 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.05 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.05142 | | | 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 = 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 : 321582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321582 -515.82439 -515.82439 -303.56327 11.43297 -101.46609 -820.65669 -515.82439 0 321600 -515.82579 -515.82579 -3.4167678 -150.83789 8.5493525 132.03824 -515.82579 0 321700 -515.82642 -515.82642 -4.9863433 -1.9291005 -19.221245 6.191315 -515.82642 0 321800 -515.82643 -515.82643 0.35223405 0.60380998 1.6761917 -1.2232995 -515.82643 0 321900 -515.82643 -515.82643 -0.21387347 0.80167919 0.42959652 -1.8728961 -515.82643 0 322000 -515.82643 -515.82643 0.39137041 0.22243134 0.71113304 0.24054686 -515.82643 0 322100 -515.82643 -515.82643 0.13586219 0.17934292 0.13032058 0.097923059 -515.82643 0 322200 -515.82643 -515.82643 0.1813681 0.14838039 0.22059482 0.17512908 -515.82643 0 322288 -515.82643 -515.82643 0.072984444 0.10810635 0.015575413 0.095271574 -515.82643 0 Loop time of 0.996438 on 1 procs for 706 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 = -515.824388693 -515.82643258 -515.82643258 Force two-norm initial, final = 0.670878 0.000144109 Force max component initial, final = 0.649732 8.5554e-05 Final line search alpha, max atom move = 1 8.5554e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82523 | 0.82523 | 0.82523 | 0.0 | 82.82 Neigh | 0.046979 | 0.046979 | 0.046979 | 0.0 | 4.71 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 2.44 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.09902 | | | 9.94 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 = 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 : 322288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322288 -515.84948 -515.84948 -213.23179 -28.738204 -46.20728 -564.7499 -515.84948 0 322300 -515.84989 -515.84989 -17.796237 -28.687532 -22.357287 -2.3438913 -515.84989 0 322400 -515.85014 -515.85014 -11.443551 -34.496384 1.0501201 -0.88438893 -515.85014 0 322500 -515.85015 -515.85015 -2.0968272 -4.0030351 -8.3178733 6.0304268 -515.85015 0 322600 -515.85016 -515.85016 2.5096714 4.172478 0.16754311 3.188993 -515.85016 0 322700 -515.85016 -515.85016 0.030664908 0.035152451 0.047743108 0.0090991648 -515.85016 0 322800 -515.85016 -515.85016 0.0018477382 9.2266013e-05 0.0048859511 0.00056499745 -515.85016 0 322900 -515.85016 -515.85016 2.2854285e-06 1.256916e-05 -3.4118063e-05 2.8405189e-05 -515.85016 0 323000 -515.85016 -515.85016 -2.0177283e-09 1.9062367e-08 1.8811906e-09 -2.6996742e-08 -515.85016 0 323075 -515.85016 -515.85016 -1.3091121e-07 -1.9516789e-07 -1.1952826e-07 -7.8037474e-08 -515.85016 0 Loop time of 0.727569 on 1 procs for 787 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 = -515.849479156 -515.8501576 -515.8501576 Force two-norm initial, final = 0.455651 1.92341e-10 Force max component initial, final = 0.446985 1.54435e-10 Final line search alpha, max atom move = 1 1.54435e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60074 | 0.60074 | 0.60074 | 0.0 | 82.57 Neigh | 0.045605 | 0.045605 | 0.045605 | 0.0 | 6.27 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 3.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.11 Other | | 0.05852 | | | 8.04 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: 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 = 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 : 323075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323075 -515.84059 -515.84059 -77.72338 -81.893726 19.863181 -171.1396 -515.84059 0 323100 -515.84062 -515.84062 -5.3344344 -4.8587049 -1.2612594 -9.8833388 -515.84062 0 323200 -515.84063 -515.84063 -1.2803999 -1.8506796 -1.2238604 -0.76665966 -515.84063 0 323300 -515.84063 -515.84063 -1.072371 -0.099796129 -1.5908792 -1.5264377 -515.84063 0 323400 -515.84063 -515.84063 -0.34266345 0.20267097 -0.9093025 -0.32135883 -515.84063 0 323500 -515.84063 -515.84063 -0.40382055 -0.69549565 -0.16378961 -0.35217641 -515.84063 0 323600 -515.84063 -515.84063 -0.000785298 -0.00062864625 0.0016362232 -0.003363471 -515.84063 0 323700 -515.84063 -515.84063 -0.0008354754 -0.0010435089 -0.00078328833 -0.00067962893 -515.84063 0 Loop time of 0.538481 on 1 procs for 625 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840586959 -515.840631702 -515.840631702 Force two-norm initial, final = 0.152977 1.16898e-06 Force max component initial, final = 0.13543 8.25747e-07 Final line search alpha, max atom move = 1 8.25747e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47224 | 0.47224 | 0.47224 | 0.0 | 87.70 Neigh | 0.0053942 | 0.0053942 | 0.0053942 | 0.0 | 1.00 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 2.73 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.11 Other | | 0.04547 | | | 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 = 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 : 323700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323700 -515.79733 -515.79733 60.570092 -137.65297 85.919479 233.44377 -515.79733 0 323800 -515.79777 -515.79777 -9.0991192 -5.378931 -11.56638 -10.352046 -515.79777 0 323900 -515.79777 -515.79777 -0.29623434 -0.34899952 -0.28012364 -0.25957986 -515.79777 0 324000 -515.79777 -515.79777 1.5148417e-05 -0.00022450718 -0.00022108761 0.00049104003 -515.79777 0 324100 -515.79777 -515.79777 1.9934445e-07 -1.3913044e-07 -2.2952208e-08 7.60116e-07 -515.79777 0 324200 -515.79777 -515.79777 6.7643605e-09 1.1350914e-08 1.1435866e-08 -2.4936981e-09 -515.79777 0 324214 -515.79777 -515.79777 4.6126705e-09 7.4859499e-09 7.1193553e-09 -7.6729375e-10 -515.79777 0 Loop time of 0.460929 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79732797 -515.797766018 -515.797766018 Force two-norm initial, final = 0.247347 1.06634e-11 Force max component initial, final = 0.184725 5.92461e-12 Final line search alpha, max atom move = 1 5.92461e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39285 | 0.39285 | 0.39285 | 0.0 | 85.23 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 3.59 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 2.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.03793 | | | 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 = 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 : 324214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324214 -515.72525 -515.72525 200.97999 -153.87928 155.29638 601.52288 -515.72525 0 324300 -515.72686 -515.72686 -4.4279333 -7.2164321 -3.494484 -2.5728837 -515.72686 0 324400 -515.72687 -515.72687 -0.72861684 -0.42800051 -1.0586165 -0.69923345 -515.72687 0 324500 -515.72687 -515.72687 -0.075494483 -0.11315247 -0.23348547 0.12015448 -515.72687 0 324600 -515.72687 -515.72687 -0.018317673 -0.021393091 -0.0090873431 -0.024472586 -515.72687 0 324669 -515.72687 -515.72687 0.00011316562 -0.00027773348 -0.0012287753 0.0018460057 -515.72687 0 Loop time of 0.427817 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 = -515.725250667 -515.726867871 -515.726867871 Force two-norm initial, final = 0.537776 1.87198e-06 Force max component initial, final = 0.476018 1.46072e-06 Final line search alpha, max atom move = 1 1.46072e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35485 | 0.35485 | 0.35485 | 0.0 | 82.94 Neigh | 0.025101 | 0.025101 | 0.025101 | 0.0 | 5.87 Comm | 0.012786 | 0.012786 | 0.012786 | 0.0 | 2.99 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.10 Other | | 0.03458 | | | 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: 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 = 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 : 324669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324669 -515.63429 -515.63429 332.13802 -111.63249 213.78619 894.26037 -515.63429 0 324700 -515.63709 -515.63709 -69.098034 12.455373 -28.093604 -191.65587 -515.63709 0 324800 -515.63755 -515.63755 -5.7710431 -8.4471485 -4.1519749 -4.714006 -515.63755 0 324900 -515.63756 -515.63756 -0.47105388 -0.42901965 -0.80294215 -0.18119984 -515.63756 0 325000 -515.63756 -515.63756 -0.10103044 -0.21131878 -0.063575432 -0.028197103 -515.63756 0 325098 -515.63756 -515.63756 -2.7411402e-05 -0.00043064086 -0.00011827286 0.00046667952 -515.63756 0 Loop time of 0.409657 on 1 procs for 429 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 = -515.634294639 -515.637558325 -515.637558325 Force two-norm initial, final = 0.772209 2.34712e-06 Force max component initial, final = 0.707798 5.42923e-07 Final line search alpha, max atom move = 1 5.42923e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33758 | 0.33758 | 0.33758 | 0.0 | 82.41 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 6.43 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 3.02 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.09 Other | | 0.03293 | | | 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: 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 = 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 : 325098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325098 -515.53698 -515.53698 410.15926 -50.51851 222.55389 1058.4424 -515.53698 0 325100 -515.5372 -515.5372 24.14548 166.85789 112.27706 -206.69851 -515.5372 0 325200 -515.54123 -515.54123 -1.5070197 1.3692543 1.853959 -7.7442723 -515.54123 0 325300 -515.54129 -515.54129 -7.0535466 -9.4407566 1.3938953 -13.113778 -515.54129 0 325400 -515.54129 -515.54129 2.099609 1.5419341 0.81998817 3.9369047 -515.54129 0 325500 -515.54129 -515.54129 0.22010383 0.65234406 -0.47874737 0.48671478 -515.54129 0 325600 -515.54129 -515.54129 -0.32758599 -0.45783969 -0.29523481 -0.22968347 -515.54129 0 325700 -515.54129 -515.54129 -0.13016718 -0.18159594 -0.14791359 -0.060991995 -515.54129 0 325781 -515.54129 -515.54129 0.041636702 0.026207738 0.035084821 0.063617548 -515.54129 0 Loop time of 0.634178 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536984687 -515.541289325 -515.541289325 Force two-norm initial, final = 0.90092 7.8432e-05 Force max component initial, final = 0.838028 5.0367e-05 Final line search alpha, max atom move = 1 5.0367e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52126 | 0.52126 | 0.52126 | 0.0 | 82.20 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 6.69 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 3.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.05064 | | | 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 = 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 : 325781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325781 -515.44291 -515.44291 345.00175 -130.11529 129.2374 1035.8832 -515.44291 0 325800 -515.4461 -515.4461 -289.28683 -309.63698 -360.74711 -197.4764 -515.4461 0 325900 -515.44686 -515.44686 0.077386546 8.2208895 -5.7813627 -2.2073672 -515.44686 0 326000 -515.44686 -515.44686 -0.15394168 -0.33548008 0.39819828 -0.52454324 -515.44686 0 326100 -515.44686 -515.44686 0.56233442 0.37842868 0.43200453 0.87657003 -515.44686 0 326200 -515.44686 -515.44686 0.041905442 0.02270052 0.045565016 0.05745079 -515.44686 0 326300 -515.44686 -515.44686 4.5396855e-06 4.7465969e-07 1.0396628e-06 1.2104734e-05 -515.44686 0 326335 -515.44686 -515.44686 -5.1074468e-06 5.0567527e-05 -7.1096887e-05 5.2070189e-06 -515.44686 0 Loop time of 0.541982 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.44290616 -515.446864396 -515.446864396 Force two-norm initial, final = 0.875239 7.01673e-08 Force max component initial, final = 0.82048 5.633e-08 Final line search alpha, max atom move = 1 5.633e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44543 | 0.44543 | 0.44543 | 0.0 | 82.19 Neigh | 0.034872 | 0.034872 | 0.034872 | 0.0 | 6.43 Comm | 0.01647 | 0.01647 | 0.01647 | 0.0 | 3.04 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.04453 | | | 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 = 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 : 326335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326335 -515.35471 -515.35471 200.82313 -277.89925 -7.8745617 888.2432 -515.35471 0 326400 -515.35757 -515.35757 2.4340356 12.172484 -0.88536913 -3.9850076 -515.35757 0 326500 -515.35763 -515.35763 -2.4446802 -3.3438505 -2.3083797 -1.6818105 -515.35763 0 326600 -515.35763 -515.35763 -0.64086006 -3.1506448 -2.9355199 4.1635845 -515.35763 0 326700 -515.35763 -515.35763 0.00016859728 -0.032915188 0.033175694 0.00024528646 -515.35763 0 326800 -515.35763 -515.35763 0.0039822663 0.0051372663 0.0040730085 0.0027365242 -515.35763 0 326848 -515.35763 -515.35763 0.00078847355 -5.3652723e-06 0.0019805364 0.00039024949 -515.35763 0 Loop time of 0.478464 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.354713512 -515.357631355 -515.357631355 Force two-norm initial, final = 0.77352 1.62767e-06 Force max component initial, final = 0.703772 1.56958e-06 Final line search alpha, max atom move = 1 1.56958e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39227 | 0.39227 | 0.39227 | 0.0 | 81.99 Neigh | 0.031828 | 0.031828 | 0.031828 | 0.0 | 6.65 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.11 Other | | 0.03919 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 326848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326848 -515.27603 -515.27603 216.25299 -131.14546 -49.433841 829.33826 -515.27603 0 326900 -515.27846 -515.27846 41.541559 48.816699 -14.849861 90.65784 -515.27846 0 327000 -515.27856 -515.27856 -16.389853 -20.916453 -8.9729367 -19.28017 -515.27856 0 327100 -515.27856 -515.27856 0.26024726 1.0175312 0.16045157 -0.39724098 -515.27856 0 327200 -515.27856 -515.27856 -0.17112359 -1.0026494 0.36391804 0.12536056 -515.27856 0 327300 -515.27856 -515.27856 -0.034829084 0.040023444 -0.070433311 -0.074077386 -515.27856 0 327353 -515.27856 -515.27856 0.013931102 0.012115355 -0.00055455603 0.030232507 -515.27856 0 Loop time of 0.489806 on 1 procs for 505 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 = -515.276028107 -515.278559711 -515.278559711 Force two-norm initial, final = 0.700621 4.11468e-05 Force max component initial, final = 0.657247 2.39571e-05 Final line search alpha, max atom move = 1 2.39571e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39998 | 0.39998 | 0.39998 | 0.0 | 81.66 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 6.95 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04006 | | | 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: 19510 ave 19510 max 19510 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 : 327353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327353 -515.21393 -515.21393 279.47247 87.679416 -47.584871 798.32288 -515.21393 0 327400 -515.21609 -515.21609 -54.256416 -5.081183 -60.817708 -96.870358 -515.21609 0 327500 -515.21618 -515.21618 -14.287675 -22.540379 -4.5203387 -15.802308 -515.21618 0 327600 -515.21618 -515.21618 0.64688785 0.73441137 1.323704 -0.11745183 -515.21618 0 327700 -515.21618 -515.21618 0.43360834 0.50642935 0.43610989 0.3582858 -515.21618 0 327800 -515.21618 -515.21618 -0.0081435571 -0.010418207 -0.0089394208 -0.0050730439 -515.21618 0 327900 -515.21618 -515.21618 -6.4967057e-05 -0.00015989595 -0.00010484869 6.9843474e-05 -515.21618 0 328000 -515.21618 -515.21618 -3.2211877e-08 -6.6805264e-08 -1.4770198e-07 1.1787162e-07 -515.21618 0 328070 -515.21618 -515.21618 -8.1474351e-08 -6.7329465e-08 -6.0208632e-08 -1.1688496e-07 -515.21618 0 Loop time of 0.682165 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213925104 -515.216182128 -515.216182128 Force two-norm initial, final = 0.667299 1.17391e-10 Force max component initial, final = 0.632817 9.26502e-11 Final line search alpha, max atom move = 1 9.26502e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57429 | 0.57429 | 0.57429 | 0.0 | 84.19 Neigh | 0.029342 | 0.029342 | 0.029342 | 0.0 | 4.30 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 2.96 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.11 Other | | 0.05748 | | | 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: 19510 ave 19510 max 19510 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 : 328070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328070 -515.17218 -515.17218 259.92318 123.4258 -36.33031 692.67404 -515.17218 0 328100 -515.17362 -515.17362 -4.7394235 28.710471 -42.60438 -0.32436152 -515.17362 0 328200 -515.17376 -515.17376 2.3738173 -0.15132101 -1.5607931 8.8335661 -515.17376 0 328300 -515.17376 -515.17376 1.0635338 -0.5904517 1.1139323 2.6671207 -515.17376 0 328400 -515.17376 -515.17376 0.34184464 0.36983664 0.44354797 0.21214931 -515.17376 0 328500 -515.17376 -515.17376 0.0011657013 -0.0047416299 -0.033987311 0.042226045 -515.17376 0 328531 -515.17376 -515.17376 0.0079201525 0.012957648 0.0050666028 0.0057362064 -515.17376 0 Loop time of 0.426942 on 1 procs for 461 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.172184263 -515.173759512 -515.173759512 Force two-norm initial, final = 0.580043 1.19486e-05 Force max component initial, final = 0.549224 1.02762e-05 Final line search alpha, max atom move = 1 1.02762e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35401 | 0.35401 | 0.35401 | 0.0 | 82.92 Neigh | 0.025443 | 0.025443 | 0.025443 | 0.0 | 5.96 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 2.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.03438 | | | 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 = 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 : 328531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328531 -515.14711 -515.14711 129.64301 -90.54794 -26.979938 506.45691 -515.14711 0 328600 -515.14782 -515.14782 5.1438268 -5.614988 -1.3040794 22.350548 -515.14782 0 328700 -515.14783 -515.14783 0.64272211 0.353387 1.5204118 0.05436754 -515.14783 0 328800 -515.14783 -515.14783 1.0140008 0.74800905 0.08316494 2.2108284 -515.14783 0 328900 -515.14783 -515.14783 0.0028792144 0.0093186991 -0.014360054 0.013678998 -515.14783 0 329000 -515.14783 -515.14783 -0.00064264724 -0.00054743027 -0.00067764523 -0.00070286622 -515.14783 0 329059 -515.14783 -515.14783 -4.6044424e-06 8.4753733e-06 3.1829981e-06 -2.5471699e-05 -515.14783 0 Loop time of 0.494407 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 = -515.147110521 -515.147831167 -515.147831167 Force two-norm initial, final = 0.419737 2.22997e-08 Force max component initial, final = 0.401673 2.02003e-08 Final line search alpha, max atom move = 1 2.02003e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41785 | 0.41785 | 0.41785 | 0.0 | 84.51 Neigh | 0.020142 | 0.020142 | 0.020142 | 0.0 | 4.07 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 2.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04147 | | | 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 = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329059 -515.13542 -515.13542 113.86995 -42.986374 -10.795185 395.39142 -515.13542 0 329100 -515.13573 -515.13573 -3.420567 0.55948784 -22.249135 11.427946 -515.13573 0 329200 -515.13577 -515.13577 0.92519406 1.298561 0.61684413 0.86017709 -515.13577 0 329300 -515.13577 -515.13577 0.16549548 -0.57693581 0.2929329 0.78048936 -515.13577 0 329400 -515.13577 -515.13577 0.0064420832 0.1001781 -0.4558687 0.37501685 -515.13577 0 329500 -515.13577 -515.13577 0.0034736365 0.0012863951 -0.0028878142 0.012022329 -515.13577 0 329600 -515.13577 -515.13577 0.00068358521 -0.0025805725 0.0076068143 -0.0029754862 -515.13577 0 329700 -515.13577 -515.13577 7.4045008e-06 5.7287982e-05 -2.1134876e-05 -1.3939604e-05 -515.13577 0 329800 -515.13577 -515.13577 6.2148609e-07 5.5646181e-07 1.054087e-06 2.5390946e-07 -515.13577 0 329845 -515.13577 -515.13577 -2.5123542e-08 -3.9603774e-08 -2.3206925e-08 -1.2559928e-08 -515.13577 0 Loop time of 0.716122 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135422297 -515.135774606 -515.135774606 Force two-norm initial, final = 0.320673 5.3123e-11 Force max component initial, final = 0.313633 3.14191e-11 Final line search alpha, max atom move = 1 3.14191e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62142 | 0.62142 | 0.62142 | 0.0 | 86.78 Neigh | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.95 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.06 | | | 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: 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 : 329845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329845 -515.13759 -515.13759 112.28201 48.606418 6.715042 281.52458 -515.13759 0 329900 -515.13771 -515.13771 -17.35872 -27.867121 0.12948745 -24.338526 -515.13771 0 330000 -515.13772 -515.13772 -0.45243589 0.57596537 -0.71484724 -1.2184258 -515.13772 0 330100 -515.13772 -515.13772 0.48859128 0.40012519 0.75983045 0.30581819 -515.13772 0 330200 -515.13772 -515.13772 -0.42307909 -0.45650854 -0.43849239 -0.37423634 -515.13772 0 330264 -515.13772 -515.13772 -0.0088903788 -0.009138882 -0.013139702 -0.0043925521 -515.13772 0 Loop time of 0.3599 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137591532 -515.137719231 -515.137719231 Force two-norm initial, final = 0.228087 1.62215e-05 Force max component initial, final = 0.223339 1.04252e-05 Final line search alpha, max atom move = 1 1.04252e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30678 | 0.30678 | 0.30678 | 0.0 | 85.24 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 3.59 Comm | 0.010406 | 0.010406 | 0.010406 | 0.0 | 2.89 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.10 Other | | 0.02939 | | | 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: 19518 ave 19518 max 19518 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 : 330264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330264 -515.15338 -515.15338 99.07419 135.14361 25.011025 137.06794 -515.15338 0 330300 -515.15342 -515.15342 -1.2149161 0.7045817 -3.7052288 -0.64410114 -515.15342 0 330400 -515.15342 -515.15342 -0.042454553 0.074000497 -0.26995359 0.068589437 -515.15342 0 330500 -515.15342 -515.15342 0.0042785691 -0.21571514 0.16116191 0.067388932 -515.15342 0 330600 -515.15342 -515.15342 0.039014828 0.053043127 0.020776342 0.043225015 -515.15342 0 330667 -515.15342 -515.15342 -0.0077735009 -0.0067765438 -0.012039809 -0.0045041499 -515.15342 0 Loop time of 0.398705 on 1 procs for 403 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153383951 -515.153423952 -515.153423952 Force two-norm initial, final = 0.156864 1.18631e-05 Force max component initial, final = 0.108749 9.55308e-06 Final line search alpha, max atom move = 1 9.55308e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 86.43 Neigh | 0.0064538 | 0.0064538 | 0.0064538 | 0.0 | 1.62 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 2.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.03582 | | | 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: 19518 ave 19518 max 19518 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 : 330667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330667 -515.18214 -515.18214 48.678046 168.89267 42.740359 -65.598888 -515.18214 0 330700 -515.18231 -515.18231 -6.5334369 -4.0212502 -6.2408973 -9.3381632 -515.18231 0 330800 -515.18231 -515.18231 0.10050706 0.18098834 -0.18758923 0.30812209 -515.18231 0 330900 -515.18231 -515.18231 0.0070734461 0.022384306 -0.039326009 0.038162041 -515.18231 0 330948 -515.18231 -515.18231 0.0069140721 0.0069328107 0.0053624743 0.0084469314 -515.18231 0 Loop time of 0.280489 on 1 procs for 281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.18213811 -515.182310246 -515.182310246 Force two-norm initial, final = 0.162235 1.38609e-05 Force max component initial, final = 0.134007 6.70245e-06 Final line search alpha, max atom move = 1 6.70245e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24181 | 0.24181 | 0.24181 | 0.0 | 86.21 Neigh | 0.0049727 | 0.0049727 | 0.0049727 | 0.0 | 1.77 Comm | 0.0080457 | 0.0080457 | 0.0080457 | 0.0 | 2.87 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.11 Other | | 0.02529 | | | 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 = 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 : 330948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330948 -515.22565 -515.22565 -130.07376 -54.691018 52.566613 -388.09689 -515.22565 0 331000 -515.22651 -515.22651 26.822688 46.826042 13.093823 20.548199 -515.22651 0 331100 -515.22655 -515.22655 -0.040766065 -0.46296234 0.18361773 0.15704642 -515.22655 0 331200 -515.22655 -515.22655 0.18206267 0.0062159961 0.42736659 0.11260541 -515.22655 0 331300 -515.22655 -515.22655 0.58616155 0.087218913 1.111428 0.55983775 -515.22655 0 331400 -515.22655 -515.22655 0.00024916763 -0.0062063691 0.003416046 0.003537826 -515.22655 0 331500 -515.22655 -515.22655 3.8740485e-05 -0.00010987426 0.00032064216 -9.4546448e-05 -515.22655 0 331541 -515.22655 -515.22655 -2.6400514e-07 -4.7495741e-06 2.005871e-06 1.9516877e-06 -515.22655 0 Loop time of 0.567279 on 1 procs for 593 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 = -515.225649936 -515.226546927 -515.226546927 Force two-norm initial, final = 0.338821 7.20339e-09 Force max component initial, final = 0.307931 3.76803e-09 Final line search alpha, max atom move = 1 3.76803e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46974 | 0.46974 | 0.46974 | 0.0 | 82.81 Neigh | 0.031094 | 0.031094 | 0.031094 | 0.0 | 5.48 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 3.05 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.04839 | | | 8.53 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 : 331541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331541 -515.28758 -515.28758 -226.77673 -84.97006 56.566259 -651.9264 -515.28758 0 331600 -515.2894 -515.2894 -115.41751 -76.887604 -167.40652 -101.9584 -515.2894 0 331700 -515.28945 -515.28945 1.1989439 2.6733126 2.4448061 -1.521287 -515.28945 0 331800 -515.28945 -515.28945 -0.55397946 -1.5820349 1.258006 -1.3379095 -515.28945 0 331900 -515.28945 -515.28945 -0.16668013 0.25382403 0.56737518 -1.3212396 -515.28945 0 332000 -515.28945 -515.28945 0.0013189641 0.0072345557 -0.017090842 0.013813178 -515.28945 0 332100 -515.28945 -515.28945 -0.0045987988 -0.0038067344 -0.0059264532 -0.0040632088 -515.28945 0 332150 -515.28945 -515.28945 5.0191912e-05 3.2233219e-05 -3.5664391e-05 0.00015400691 -515.28945 0 Loop time of 0.54713 on 1 procs for 609 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 = -515.287577364 -515.289451955 -515.289451955 Force two-norm initial, final = 0.551776 2.1049e-07 Force max component initial, final = 0.517179 1.22178e-07 Final line search alpha, max atom move = 1 1.22178e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46325 | 0.46325 | 0.46325 | 0.0 | 84.67 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 3.84 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 2.93 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.04614 | | | 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: 19494 ave 19494 max 19494 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 : 332150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332150 -515.36565 -515.36565 -226.3171 84.275051 42.985596 -806.21196 -515.36565 0 332200 -515.36813 -515.36813 41.066003 -1.5606192 65.394591 59.364036 -515.36813 0 332300 -515.36821 -515.36821 9.3904538 12.039782 12.063872 4.0677078 -515.36821 0 332400 -515.36822 -515.36822 0.0042871677 0.0058307223 0.081081087 -0.074050306 -515.36822 0 332493 -515.36822 -515.36822 -0.037684803 -0.023245524 -0.054474979 -0.035333905 -515.36822 0 Loop time of 0.32827 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.365653003 -515.368218534 -515.368218534 Force two-norm initial, final = 0.674023 5.7091e-05 Force max component initial, final = 0.639414 4.31918e-05 Final line search alpha, max atom move = 1 4.31918e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25165 | 0.25165 | 0.25165 | 0.0 | 76.66 Neigh | 0.040781 | 0.040781 | 0.040781 | 0.0 | 12.42 Comm | 0.010837 | 0.010837 | 0.010837 | 0.0 | 3.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.09 Other | | 0.02467 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 332493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332493 -515.45338 -515.45338 -235.53783 204.75164 -9.205991 -902.15913 -515.45338 0 332500 -515.45531 -515.45531 -35.865178 -161.39032 31.429455 22.365335 -515.45531 0 332600 -515.45649 -515.45649 -3.1421396 22.084275 -17.733204 -13.77749 -515.45649 0 332700 -515.4565 -515.4565 7.1026445 5.200921 9.066873 7.0401394 -515.4565 0 332800 -515.4565 -515.4565 -9.4331074e-05 0.079997402 -0.034367698 -0.045912698 -515.4565 0 332900 -515.4565 -515.4565 0.001560447 0.010409151 -0.00673324 0.0010054298 -515.4565 0 332944 -515.4565 -515.4565 0.0014394427 -0.0024851474 0.0056610504 0.001142425 -515.4565 0 Loop time of 0.423873 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453382368 -515.45649894 -515.45649894 Force two-norm initial, final = 0.765323 5.03783e-06 Force max component initial, final = 0.715323 4.48745e-06 Final line search alpha, max atom move = 1 4.48745e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33736 | 0.33736 | 0.33736 | 0.0 | 79.59 Neigh | 0.039601 | 0.039601 | 0.039601 | 0.0 | 9.34 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 3.17 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.10 Other | | 0.033 | | | 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 = 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 : 332944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332944 -515.54492 -515.54492 -359.81978 56.392871 -132.02224 -1003.83 -515.54492 0 333000 -515.5487 -515.5487 -5.013921 12.675119 -24.157547 -3.5593355 -515.5487 0 333100 -515.54883 -515.54883 -2.4681589 -9.0739006 8.5529108 -6.8834868 -515.54883 0 333200 -515.54883 -515.54883 -0.75178291 -1.7932609 -1.6368563 1.1747685 -515.54883 0 333300 -515.54883 -515.54883 -0.010905855 -0.055760097 -0.053953012 0.076995544 -515.54883 0 333400 -515.54883 -515.54883 -0.0017876861 -0.00043780188 0.011181584 -0.01610684 -515.54883 0 333500 -515.54883 -515.54883 -2.9205261e-05 -0.00021348887 0.00011840271 7.4703775e-06 -515.54883 0 333513 -515.54883 -515.54883 5.6380287e-06 2.1705136e-06 1.2256041e-05 2.4875316e-06 -515.54883 0 Loop time of 0.508598 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.544920809 -515.548833758 -515.548833758 Force two-norm initial, final = 0.840672 1.68047e-08 Force max component initial, final = 0.795723 9.71208e-09 Final line search alpha, max atom move = 1 9.71208e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42236 | 0.42236 | 0.42236 | 0.0 | 83.04 Neigh | 0.029158 | 0.029158 | 0.029158 | 0.0 | 5.73 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 3.01 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04115 | | | 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 = 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 : 333513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333513 -515.63735 -515.63735 -416.60958 -49.55359 -199.84835 -1000.4268 -515.63735 0 333600 -515.64121 -515.64121 -41.181475 -25.345755 -93.639738 -4.5589311 -515.64121 0 333700 -515.64128 -515.64128 0.3602025 3.1241668 1.9614071 -4.0049664 -515.64128 0 333800 -515.64128 -515.64128 -0.35806772 -0.40694354 -0.20358758 -0.46367204 -515.64128 0 333870 -515.64128 -515.64128 0.00017876374 0.014456615 -0.023328493 0.0094081691 -515.64128 0 Loop time of 0.347499 on 1 procs for 357 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 = -515.63734591 -515.641284842 -515.641284842 Force two-norm initial, final = 0.847765 2.31126e-05 Force max component initial, final = 0.792746 1.84798e-05 Final line search alpha, max atom move = 1 1.84798e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26513 | 0.26513 | 0.26513 | 0.0 | 76.30 Neigh | 0.043996 | 0.043996 | 0.043996 | 0.0 | 12.66 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 3.36 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.10 Other | | 0.0263 | | | 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: 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 = 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 : 333870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333870 -515.72241 -515.72241 -355.21439 6.7078511 -168.60043 -903.75059 -515.72241 0 333900 -515.72529 -515.72529 -16.36856 -1.7913533 -54.574215 7.2598875 -515.72529 0 334000 -515.7256 -515.7256 -2.8821484 -4.8512826 -2.6133983 -1.1817642 -515.7256 0 334100 -515.7256 -515.7256 2.3163572 0.30065224 3.8087343 2.839685 -515.7256 0 334200 -515.7256 -515.7256 -1.2276642 -0.67563406 0.54983021 -3.5571887 -515.7256 0 334300 -515.7256 -515.7256 -0.19134304 -0.22976595 -0.15167168 -0.19259149 -515.7256 0 334400 -515.7256 -515.7256 -0.011007811 -0.021505771 -0.033085883 0.02156822 -515.7256 0 334496 -515.7256 -515.7256 -0.012807203 -0.007819635 -0.020196393 -0.010405582 -515.7256 0 Loop time of 0.575739 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 = -515.722405309 -515.725604847 -515.725604847 Force two-norm initial, final = 0.761812 4.04011e-05 Force max component initial, final = 0.715875 1.59934e-05 Final line search alpha, max atom move = 1 1.59934e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47047 | 0.47047 | 0.47047 | 0.0 | 81.72 Neigh | 0.039557 | 0.039557 | 0.039557 | 0.0 | 6.87 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04692 | | | 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: 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 = 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 : 334496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334496 -515.79122 -515.79122 -350.41653 3.7714195 -118.60021 -936.42081 -515.79122 0 334500 -515.79232 -515.79232 -948.85466 -1341.5223 -727.4176 -777.62404 -515.79232 0 334600 -515.79406 -515.79406 -0.98310165 -1.0133324 13.042624 -14.978597 -515.79406 0 334700 -515.79411 -515.79411 5.2642474 8.7413683 9.9815061 -2.9301323 -515.79411 0 334800 -515.79411 -515.79411 0.92052141 0.91424112 -0.75473117 2.6020543 -515.79411 0 334900 -515.79411 -515.79411 0.007495407 0.0045947035 0.063541425 -0.045649908 -515.79411 0 334955 -515.79411 -515.79411 -0.00056689925 0.00068844429 0.0049830186 -0.0073721607 -515.79411 0 Loop time of 0.438063 on 1 procs for 459 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 = -515.791215525 -515.794108685 -515.794108685 Force two-norm initial, final = 0.770893 1.03793e-05 Force max component initial, final = 0.74151 5.83824e-06 Final line search alpha, max atom move = 1 5.83824e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35154 | 0.35154 | 0.35154 | 0.0 | 80.25 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 8.33 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 3.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.10 Other | | 0.03553 | | | 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: 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 = 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 : 334955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334955 -515.83784 -515.83784 -288.1079 -16.184793 -55.883237 -792.25567 -515.83784 0 335000 -515.83933 -515.83933 -11.892284 -13.879217 -58.061843 36.264209 -515.83933 0 335100 -515.83952 -515.83952 -1.8037112 -1.9913089 -2.9717346 -0.44809016 -515.83952 0 335200 -515.83952 -515.83952 1.6047877 1.6766993 2.560136 0.57752769 -515.83952 0 335300 -515.83952 -515.83952 0.20344379 0.30336481 -0.53911054 0.84607712 -515.83952 0 335400 -515.83952 -515.83952 -0.00084939194 -0.00084195172 0.010244359 -0.011950583 -515.83952 0 335465 -515.83952 -515.83952 0.0069473687 0.0057458516 0.0086781142 0.0064181403 -515.83952 0 Loop time of 0.499887 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837843418 -515.839520869 -515.839520869 Force two-norm initial, final = 0.642611 1.08342e-05 Force max component initial, final = 0.627125 6.86753e-06 Final line search alpha, max atom move = 1 6.86753e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38014 | 0.38014 | 0.38014 | 0.0 | 76.05 Neigh | 0.063905 | 0.063905 | 0.063905 | 0.0 | 12.78 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 3.41 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.10 Other | | 0.03824 | | | 7.65 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 = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335465 -515.85376 -515.85376 -168.54745 -63.298865 3.1067635 -445.45023 -515.85376 0 335500 -515.85409 -515.85409 20.066085 -6.6345266 47.726042 19.106741 -515.85409 0 335600 -515.85414 -515.85414 -0.88993479 4.6316845 -10.919248 3.6177592 -515.85414 0 335700 -515.85414 -515.85414 0.39362565 -0.36890648 1.0435983 0.50618513 -515.85414 0 335800 -515.85414 -515.85414 0.36785267 0.27505427 0.61659784 0.2119059 -515.85414 0 335900 -515.85414 -515.85414 -0.1945933 -0.13897961 -0.28972317 -0.15507712 -515.85414 0 336000 -515.85414 -515.85414 -1.917921e-05 4.3028173e-05 -0.00032678314 0.00022621734 -515.85414 0 336100 -515.85414 -515.85414 3.70008e-07 2.1886044e-06 -7.49941e-06 6.4208296e-06 -515.85414 0 336200 -515.85414 -515.85414 2.707831e-07 3.8749476e-07 2.0850346e-07 2.1635109e-07 -515.85414 0 336300 -515.85414 -515.85414 -4.2546697e-09 -3.4781142e-09 -1.3081746e-09 -7.9777203e-09 -515.85414 0 336309 -515.85414 -515.85414 4.536058e-09 1.5881576e-09 1.1347171e-09 1.0885299e-08 -515.85414 0 Loop time of 0.746058 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853763357 -515.854144051 -515.854144051 Force two-norm initial, final = 0.360185 9.05532e-12 Force max component initial, final = 0.352517 8.6148e-12 Final line search alpha, max atom move = 1 8.6148e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6367 | 0.6367 | 0.6367 | 0.0 | 85.34 Neigh | 0.022463 | 0.022463 | 0.022463 | 0.0 | 3.01 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 2.91 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.11 Other | | 0.0642 | | | 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: 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 = 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 : 336309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336309 -515.8343 -515.8343 -28.590286 -123.05663 69.50419 -32.218413 -515.8343 0 336400 -515.83436 -515.83436 0.92872262 1.1193068 0.60989055 1.0569705 -515.83436 0 336500 -515.83436 -515.83436 -0.066808211 -0.032144951 -0.033015082 -0.1352646 -515.83436 0 336600 -515.83436 -515.83436 0.010752462 -0.034002781 -0.0080940631 0.07435423 -515.83436 0 336634 -515.83436 -515.83436 0.032971523 0.053544674 0.024491815 0.020878079 -515.83436 0 Loop time of 0.2667 on 1 procs for 325 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 = -515.834304998 -515.834360631 -515.834360631 Force two-norm initial, final = 0.122699 5.56816e-05 Force max component initial, final = 0.0973707 4.23701e-05 Final line search alpha, max atom move = 1 4.23701e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23601 | 0.23601 | 0.23601 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073617 | 0.0073617 | 0.0073617 | 0.0 | 2.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.11 Other | | 0.02298 | | | 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: 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 = 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 : 336634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336634 -515.78143 -515.78143 107.81197 -171.74304 133.61146 361.5675 -515.78143 0 336700 -515.78215 -515.78215 -64.055133 -73.495102 -40.567904 -78.102392 -515.78215 0 336800 -515.78216 -515.78216 -0.2227306 -0.75383222 0.3527708 -0.26713037 -515.78216 0 336900 -515.78216 -515.78216 0.95768391 0.69953143 1.5849506 0.58856967 -515.78216 0 337000 -515.78216 -515.78216 -1.0271154 -0.45784418 -1.5660265 -1.0574756 -515.78216 0 337072 -515.78216 -515.78216 -0.0036699267 0.026273646 -0.015309432 -0.021973994 -515.78216 0 Loop time of 0.397864 on 1 procs for 438 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 = -515.78142757 -515.782163828 -515.782163828 Force two-norm initial, final = 0.356958 4.20185e-05 Force max component initial, final = 0.286094 2.0794e-05 Final line search alpha, max atom move = 1 2.0794e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33011 | 0.33011 | 0.33011 | 0.0 | 82.97 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 5.65 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 2.98 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.10 Other | | 0.03295 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 337072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337072 -515.70261 -515.70261 248.53495 -163.8967 200.51883 708.98273 -515.70261 0 337100 -515.70442 -515.70442 -42.588007 -139.44861 119.365 -107.68041 -515.70442 0 337200 -515.70465 -515.70465 -14.688855 -26.184969 -5.7218224 -12.159775 -515.70465 0 337300 -515.70465 -515.70465 -0.61862714 -0.06738054 -0.7278949 -1.060606 -515.70465 0 337400 -515.70465 -515.70465 -0.15046624 -0.13047258 -0.11859419 -0.20233196 -515.70465 0 337500 -515.70465 -515.70465 -0.33110139 -0.41155849 -0.44936059 -0.13238511 -515.70465 0 337600 -515.70465 -515.70465 -0.072767567 -0.093667804 -0.071946681 -0.052688217 -515.70465 0 337668 -515.70465 -515.70465 -0.00055601472 0.0017827297 0.00078986931 -0.0042406432 -515.70465 0 Loop time of 0.534461 on 1 procs for 596 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702609586 -515.704649455 -515.704649455 Force two-norm initial, final = 0.629754 3.83228e-06 Force max component initial, final = 0.561047 3.3555e-06 Final line search alpha, max atom move = 1 3.3555e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45165 | 0.45165 | 0.45165 | 0.0 | 84.51 Neigh | 0.021149 | 0.021149 | 0.021149 | 0.0 | 3.96 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 2.97 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04513 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 337668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337668 -515.60904 -515.60904 361.3228 -110.81517 232.00854 962.77505 -515.60904 0 337700 -515.61229 -515.61229 -68.089634 -42.300419 -138.33583 -23.632648 -515.61229 0 337800 -515.61266 -515.61266 -0.89800007 3.4711986 -5.5440578 -0.62114101 -515.61266 0 337900 -515.61266 -515.61266 -0.34199209 0.12635028 -0.16600131 -0.98632523 -515.61266 0 338000 -515.61266 -515.61266 -0.073957721 -0.26046368 -0.14824227 0.18683278 -515.61266 0 338100 -515.61266 -515.61266 0.019919987 0.0070227895 -0.023945378 0.076682549 -515.61266 0 338114 -515.61266 -515.61266 -4.1278125e-05 -0.0010881557 -0.001351023 0.0023153443 -515.61266 0 Loop time of 0.424249 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609035559 -515.612663511 -515.612663511 Force two-norm initial, final = 0.828035 5.02957e-06 Force max component initial, final = 0.76204 1.83251e-06 Final line search alpha, max atom move = 1 1.83251e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34874 | 0.34874 | 0.34874 | 0.0 | 82.20 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 6.36 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 3.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.11 Other | | 0.03499 | | | 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: 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 = 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 : 338114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338114 -515.5634 -515.5634 315.4598 130.9689 -43.656883 859.06738 -515.5634 0 338200 -515.56542 -515.56542 14.846512 30.036974 13.351254 1.1513075 -515.56542 0 338300 -515.56546 -515.56546 -1.4699668 -2.3050269 -2.6799374 0.57506384 -515.56546 0 338400 -515.56546 -515.56546 -0.59594838 -0.52305977 -1.0516923 -0.21309305 -515.56546 0 338500 -515.56546 -515.56546 -1.202073 -1.746556 -0.96255032 -0.89711266 -515.56546 0 338600 -515.56546 -515.56546 -0.031523963 -0.02523142 -0.019928851 -0.049411619 -515.56546 0 338621 -515.56546 -515.56546 0.0066831265 -0.013097671 0.041368958 -0.0082219073 -515.56546 0 Loop time of 0.479758 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.563395151 -515.565458608 -515.565458608 Force two-norm initial, final = 0.709196 3.64132e-05 Force max component initial, final = 0.680203 3.2767e-05 Final line search alpha, max atom move = 1 3.2767e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4049 | 0.4049 | 0.4049 | 0.0 | 84.40 Neigh | 0.019346 | 0.019346 | 0.019346 | 0.0 | 4.03 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.96 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.04076 | | | 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: 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 = 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 : 338621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338621 -515.46363 -515.46363 408.52421 -44.040946 196.43841 1073.1752 -515.46363 0 338700 -515.46791 -515.46791 -121.27167 -31.552893 -155.15905 -177.10307 -515.46791 0 338800 -515.46801 -515.46801 8.4052167 -5.871949 20.651318 10.436281 -515.46801 0 338900 -515.46801 -515.46801 0.45704701 0.66899162 0.21169958 0.49044983 -515.46801 0 339000 -515.46801 -515.46801 0.13249667 0.13369858 0.12412399 0.13966745 -515.46801 0 339100 -515.46801 -515.46801 0.00062854163 0.00083181399 0.00074259818 0.00031121271 -515.46801 0 339120 -515.46801 -515.46801 0.00087088788 0.0015912972 0.00077104168 0.00025032479 -515.46801 0 Loop time of 0.456337 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463631011 -515.468013376 -515.468013376 Force two-norm initial, final = 0.910578 2.0857e-06 Force max component initial, final = 0.849972 1.26091e-06 Final line search alpha, max atom move = 1 1.26091e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37244 | 0.37244 | 0.37244 | 0.0 | 81.61 Neigh | 0.032936 | 0.032936 | 0.032936 | 0.0 | 7.22 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 3.06 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.03644 | | | 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: 19510 ave 19510 max 19510 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 : 339120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339120 -515.37026 -515.37026 251.11743 -239.66561 55.954218 937.06369 -515.37026 0 339200 -515.37355 -515.37355 -7.5662319 -8.5237466 -0.79602053 -13.378929 -515.37355 0 339300 -515.37361 -515.37361 -0.71227412 -0.33338946 -2.0832342 0.27980128 -515.37361 0 339400 -515.37361 -515.37361 -0.96077985 -1.6545459 -0.7750243 -0.45276938 -515.37361 0 339500 -515.37361 -515.37361 0.12948974 0.2142117 0.14395714 0.030300391 -515.37361 0 339600 -515.37361 -515.37361 -0.01355627 -0.1832606 -0.0056953631 0.14828715 -515.37361 0 339602 -515.37361 -515.37361 -0.009984876 -0.011364236 -0.0038028142 -0.014787577 -515.37361 0 Loop time of 0.480764 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 = -515.3702634 -515.373607525 -515.373607525 Force two-norm initial, final = 0.808228 2.58827e-05 Force max component initial, final = 0.742442 1.1715e-05 Final line search alpha, max atom move = 1 1.1715e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38942 | 0.38942 | 0.38942 | 0.0 | 81.00 Neigh | 0.036367 | 0.036367 | 0.036367 | 0.0 | 7.56 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 3.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.03943 | | | 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 = 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 : 339602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339602 -515.28342 -515.28342 204.73642 -204.92404 -34.968916 854.10221 -515.28342 0 339700 -515.28619 -515.28619 1.2528559 11.241322 -8.7937082 1.3109536 -515.28619 0 339800 -515.2862 -515.2862 -2.7748748 -1.3969553 -2.7685039 -4.1591653 -515.2862 0 339900 -515.2862 -515.2862 0.030281068 0.55839365 -0.36411905 -0.1034314 -515.2862 0 339993 -515.2862 -515.2862 0.0083007902 0.0092310111 0.0098888299 0.0057825297 -515.2862 0 Loop time of 0.368495 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.283419265 -515.286204353 -515.286204353 Force two-norm initial, final = 0.733271 1.30012e-05 Force max component initial, final = 0.676883 7.839e-06 Final line search alpha, max atom move = 1 7.839e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 82.13 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 6.49 Comm | 0.011267 | 0.011267 | 0.011267 | 0.0 | 3.06 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.11 Other | | 0.03024 | | | 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: 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 = 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 : 339993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339993 -515.21043 -515.21043 250.77999 -9.7335288 -61.598142 823.67164 -515.21043 0 340000 -515.21199 -515.21199 -28.114802 -77.408272 -66.956054 60.01992 -515.21199 0 340100 -515.21293 -515.21293 0.18188449 1.7951355 0.97671546 -2.2261975 -515.21293 0 340200 -515.21293 -515.21293 3.130043 4.046665 0.27913861 5.0643255 -515.21293 0 340300 -515.21293 -515.21293 -0.030551003 -0.15052596 0.024836737 0.034036215 -515.21293 0 340400 -515.21293 -515.21293 0.0067707843 -0.28056102 0.11751362 0.18335975 -515.21293 0 340500 -515.21293 -515.21293 -0.00036327332 -0.00099853587 -0.00051159012 0.00042030604 -515.21293 0 340502 -515.21293 -515.21293 0.0011872969 -0.0010580749 0.0015264625 0.0030935032 -515.21293 0 Loop time of 0.480501 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 = -515.210431294 -515.212933565 -515.212933565 Force two-norm initial, final = 0.687577 3.02579e-06 Force max component initial, final = 0.652918 2.45207e-06 Final line search alpha, max atom move = 1 2.45207e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39459 | 0.39459 | 0.39459 | 0.0 | 82.12 Neigh | 0.03087 | 0.03087 | 0.03087 | 0.0 | 6.42 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.06 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.03977 | | | 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 = 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 : 340502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340502 -515.15732 -515.15732 284.75507 151.77208 -58.265276 760.75841 -515.15732 0 340600 -515.15934 -515.15934 7.1640392 7.2083883 7.8938947 6.3898345 -515.15934 0 340700 -515.15935 -515.15935 1.4858456 1.7013984 0.32875812 2.4273803 -515.15935 0 340800 -515.15935 -515.15935 0.33431322 -0.14746838 0.34917734 0.8012307 -515.15935 0 340900 -515.15935 -515.15935 -0.004202608 -0.0036419239 0.027853312 -0.036819212 -515.15935 0 340970 -515.15935 -515.15935 0.038820028 0.04803113 0.028829315 0.03959964 -515.15935 0 Loop time of 0.432828 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 = -515.157317974 -515.159348336 -515.159348336 Force two-norm initial, final = 0.64268 8.4625e-05 Force max component initial, final = 0.60321 3.80923e-05 Final line search alpha, max atom move = 1 3.80923e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.354 | 0.354 | 0.354 | 0.0 | 81.79 Neigh | 0.030279 | 0.030279 | 0.030279 | 0.0 | 7.00 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.04 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.10 Other | | 0.03489 | | | 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 = 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 : 340970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340970 -515.12402 -515.12402 179.65168 -3.4721842 -47.510102 589.93732 -515.12402 0 341000 -515.125 -515.125 124.41746 99.037956 135.1023 139.11213 -515.125 0 341100 -515.12511 -515.12511 0.71504848 13.395434 3.1386364 -14.388925 -515.12511 0 341200 -515.12511 -515.12511 0.40352289 0.59998038 0.87041376 -0.25982549 -515.12511 0 341300 -515.12511 -515.12511 0.0036146579 0.00037193852 -0.0016605383 0.012132574 -515.12511 0 341376 -515.12511 -515.12511 0.00083887593 0.030492706 -0.017358872 -0.010617206 -515.12511 0 Loop time of 0.395594 on 1 procs for 406 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.12402371 -515.125111312 -515.125111312 Force two-norm initial, final = 0.48542 3.14659e-05 Force max component initial, final = 0.467899 2.41895e-05 Final line search alpha, max atom move = 1 2.41895e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31193 | 0.31193 | 0.31193 | 0.0 | 78.85 Neigh | 0.039732 | 0.039732 | 0.039732 | 0.0 | 10.04 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 3.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03097 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 341376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341376 -515.10531 -515.10531 107.93069 -88.167216 -29.693765 441.65306 -515.10531 0 341400 -515.10571 -515.10571 13.402549 22.56279 14.424619 3.2202369 -515.10571 0 341500 -515.10582 -515.10582 0.66005194 2.8920396 0.41184538 -1.3237291 -515.10582 0 341600 -515.10582 -515.10582 -0.69835429 -0.70456856 -1.0640447 -0.32644961 -515.10582 0 341700 -515.10582 -515.10582 -0.45077457 -0.59853609 -0.3708147 -0.38297292 -515.10582 0 341800 -515.10582 -515.10582 0.060869813 -0.010653166 0.15986793 0.033394674 -515.10582 0 341848 -515.10582 -515.10582 -0.00030823276 -0.0055698746 0.00078494798 0.0038602284 -515.10582 0 Loop time of 0.424512 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105310308 -515.10581578 -515.10581578 Force two-norm initial, final = 0.365574 7.1403e-06 Force max component initial, final = 0.350359 4.41927e-06 Final line search alpha, max atom move = 1 4.41927e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 84.63 Neigh | 0.017449 | 0.017449 | 0.017449 | 0.0 | 4.11 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 2.92 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.10 Other | | 0.03491 | | | 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: 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 = 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 : 341848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341848 -515.10066 -515.10066 111.2657 3.9057668 -6.0047475 335.89608 -515.10066 0 341900 -515.10086 -515.10086 -1.77946 -13.315662 0.40838678 7.568895 -515.10086 0 342000 -515.10088 -515.10088 1.1712205 -0.31281347 1.4080499 2.4184252 -515.10088 0 342100 -515.10088 -515.10088 0.16466293 0.19088949 0.20341698 0.099682336 -515.10088 0 342200 -515.10088 -515.10088 -0.068267011 -0.076233357 -0.074638649 -0.053929027 -515.10088 0 342243 -515.10088 -515.10088 -0.00038296736 -0.00048779716 0.0010067352 -0.0016678402 -515.10088 0 Loop time of 0.369289 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10065693 -515.100879486 -515.100879486 Force two-norm initial, final = 0.269375 3.67241e-06 Force max component initial, final = 0.266498 1.32321e-06 Final line search alpha, max atom move = 1 1.32321e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30573 | 0.30573 | 0.30573 | 0.0 | 82.79 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 6.05 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 2.99 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.10 Other | | 0.02972 | | | 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: 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 : 342243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342243 -515.11021 -515.11021 105.7371 94.164028 18.640747 204.40654 -515.11021 0 342300 -515.11026 -515.11026 -1.0310557 -1.1340343 -2.4094222 0.45028943 -515.11026 0 342400 -515.11027 -515.11027 0.81458769 -0.35086663 0.53759756 2.2570321 -515.11027 0 342500 -515.11027 -515.11027 0.15118962 0.23602049 0.22002895 -0.0024805726 -515.11027 0 342600 -515.11027 -515.11027 0.043906726 0.063525659 0.051006369 0.017188149 -515.11027 0 342649 -515.11027 -515.11027 -0.00025238198 -0.0034443867 0.001787168 0.00090007275 -515.11027 0 Loop time of 0.390463 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110208725 -515.110266972 -515.110266972 Force two-norm initial, final = 0.18024 8.78623e-06 Force max component initial, final = 0.162193 2.73321e-06 Final line search alpha, max atom move = 1 2.73321e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33211 | 0.33211 | 0.33211 | 0.0 | 85.05 Neigh | 0.013453 | 0.013453 | 0.013453 | 0.0 | 3.45 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 2.88 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.10 Other | | 0.03319 | | | 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: 19518 ave 19518 max 19518 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 : 342649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342649 -515.13338 -515.13338 82.004138 173.78958 43.078287 29.144551 -515.13338 0 342700 -515.13345 -515.13345 0.0033360927 -0.016350716 0.012777373 0.013581621 -515.13345 0 342800 -515.13345 -515.13345 0.00021081883 -0.00063915462 0.0014704701 -0.00019885894 -515.13345 0 342856 -515.13345 -515.13345 5.4308532e-06 -0.00064736101 0.00047403926 0.00018961431 -515.13345 0 Loop time of 0.190457 on 1 procs for 207 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 = -515.133380227 -515.133450594 -515.133450594 Force two-norm initial, final = 0.151298 6.70078e-07 Force max component initial, final = 0.13791 5.137e-07 Final line search alpha, max atom move = 1 5.137e-07 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16453 | 0.16453 | 0.16453 | 0.0 | 86.39 Neigh | 0.0041564 | 0.0041564 | 0.0041564 | 0.0 | 2.18 Comm | 0.0053623 | 0.0053623 | 0.0053623 | 0.0 | 2.82 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.10 Other | | 0.01617 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342856 -515.17011 -515.17011 -37.045076 75.099658 60.54081 -246.7757 -515.17011 0 342900 -515.17056 -515.17056 -1.2764078 3.4559192 5.5964376 -12.88158 -515.17056 0 343000 -515.17058 -515.17058 0.4307332 2.4511903 -0.48392602 -0.67506471 -515.17058 0 343100 -515.17058 -515.17058 -0.088390407 -0.20481339 -0.0036723623 -0.056685467 -515.17058 0 343200 -515.17058 -515.17058 -0.038850176 0.021248498 -0.0036180682 -0.13418096 -515.17058 0 343225 -515.17058 -515.17058 0.00043733433 0.0040678515 -0.0053303061 0.0025744575 -515.17058 0 Loop time of 0.36111 on 1 procs for 369 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 = -515.170106509 -515.170583808 -515.170583808 Force two-norm initial, final = 0.231665 1.1047e-05 Force max component initial, final = 0.195834 4.22949e-06 Final line search alpha, max atom move = 1 4.22949e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29096 | 0.29096 | 0.29096 | 0.0 | 80.57 Neigh | 0.029595 | 0.029595 | 0.029595 | 0.0 | 8.20 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.11 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.10 Other | | 0.0289 | | | 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 = 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 : 343225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343225 -515.22415 -515.22415 -210.29517 -120.47078 64.634804 -575.04954 -515.22415 0 343300 -515.22568 -515.22568 -1.4000202 -1.0451674 -0.10905059 -3.0458425 -515.22568 0 343400 -515.22569 -515.22569 0.92824898 1.4530772 -0.48998938 1.8216591 -515.22569 0 343500 -515.22569 -515.22569 0.0052737296 -0.020696497 -0.017378977 0.053896663 -515.22569 0 343520 -515.22569 -515.22569 0.017693253 -0.0069343377 0.018850838 0.041163259 -515.22569 0 Loop time of 0.311484 on 1 procs for 295 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.224152769 -515.225694682 -515.225694682 Force two-norm initial, final = 0.494998 4.18692e-05 Force max component initial, final = 0.456301 3.26632e-05 Final line search alpha, max atom move = 1 3.26632e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24623 | 0.24623 | 0.24623 | 0.0 | 79.05 Neigh | 0.029115 | 0.029115 | 0.029115 | 0.0 | 9.35 Comm | 0.0101 | 0.0101 | 0.0101 | 0.0 | 3.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.09 Other | | 0.02569 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 343520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343520 -515.2968 -515.2968 -250.70424 -21.533469 50.540627 -781.11987 -515.2968 0 343600 -515.29911 -515.29911 14.885765 46.30747 8.5026898 -10.152866 -515.29911 0 343700 -515.29925 -515.29925 -1.8883583 -10.281559 3.6939139 0.92256964 -515.29925 0 343800 -515.29925 -515.29925 -0.35301579 0.6252239 0.042607607 -1.7268789 -515.29925 0 343900 -515.29925 -515.29925 -0.011076073 0.0020963407 -0.013932647 -0.021391914 -515.29925 0 344000 -515.29925 -515.29925 -0.0015988158 -0.0031953952 -0.0022383786 0.00063732637 -515.29925 0 344007 -515.29925 -515.29925 0.00011304127 0.00053412038 0.00048813827 -0.00068313484 -515.29925 0 Loop time of 0.471815 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296795445 -515.299249798 -515.299249798 Force two-norm initial, final = 0.650883 8.06933e-07 Force max component initial, final = 0.619671 5.41965e-07 Final line search alpha, max atom move = 1 5.41965e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38112 | 0.38112 | 0.38112 | 0.0 | 80.78 Neigh | 0.038197 | 0.038197 | 0.038197 | 0.0 | 8.10 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.08 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.03737 | | | 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 = 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 : 344007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344007 -515.38298 -515.38298 -258.02402 131.33442 1.8602975 -907.26679 -515.38298 0 344100 -515.38609 -515.38609 -5.9237649 -4.6253971 -15.426105 2.2802077 -515.38609 0 344200 -515.38612 -515.38612 0.48761578 1.8861619 -1.2988766 0.87556208 -515.38612 0 344300 -515.38612 -515.38612 -1.43592 -0.49097215 -2.3025737 -1.5142141 -515.38612 0 344400 -515.38612 -515.38612 -0.0091913024 -2.0789511 1.2336617 0.81771544 -515.38612 0 344500 -515.38612 -515.38612 0.0011453779 0.17238659 -0.24108765 0.072137192 -515.38612 0 344600 -515.38612 -515.38612 -0.013478637 0.020372201 -0.026688922 -0.034119191 -515.38612 0 344680 -515.38612 -515.38612 -0.0071544159 -0.01520598 -0.0042852313 -0.0019720364 -515.38612 0 Loop time of 0.600152 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382976173 -515.386123244 -515.386123244 Force two-norm initial, final = 0.759101 1.87654e-05 Force max component initial, final = 0.719542 1.20551e-05 Final line search alpha, max atom move = 1 1.20551e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50742 | 0.50742 | 0.50742 | 0.0 | 84.55 Neigh | 0.026333 | 0.026333 | 0.026333 | 0.0 | 4.39 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.88 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.04841 | | | 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 = 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 : 344680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344680 -515.47559 -515.47559 -304.11879 161.67848 -82.399533 -991.63533 -515.47559 0 344700 -515.47875 -515.47875 30.171458 29.031731 29.705053 31.77759 -515.47875 0 344800 -515.47935 -515.47935 12.46452 20.405711 7.7700952 9.2177533 -515.47935 0 344900 -515.47936 -515.47936 0.13310418 0.15997523 0.27249789 -0.033160584 -515.47936 0 345000 -515.47936 -515.47936 0.0044392157 0.0068323063 0.0031177181 0.0033676228 -515.47936 0 345063 -515.47936 -515.47936 -0.018943487 -0.025519328 -0.031769242 0.00045810701 -515.47936 0 Loop time of 0.362751 on 1 procs for 383 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 = -515.475586489 -515.479361013 -515.479361013 Force two-norm initial, final = 0.834444 3.23764e-05 Force max component initial, final = 0.786226 2.5181e-05 Final line search alpha, max atom move = 1 2.5181e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29434 | 0.29434 | 0.29434 | 0.0 | 81.14 Neigh | 0.028388 | 0.028388 | 0.028388 | 0.0 | 7.83 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 3.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.10 Other | | 0.02854 | | | 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 = 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 : 345063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345063 -515.57037 -515.57037 -422.64005 -26.440353 -179.86295 -1061.6168 -515.57037 0 345100 -515.57443 -515.57443 -38.231246 -33.156026 -39.61021 -41.927503 -515.57443 0 345200 -515.57478 -515.57478 0.69929828 -3.0316455 4.8191099 0.31043041 -515.57478 0 345300 -515.57478 -515.57478 0.086940344 1.1311173 1.0770797 -1.947376 -515.57478 0 345400 -515.57478 -515.57478 -0.075853467 0.0059382988 -0.29865566 0.065156955 -515.57478 0 345500 -515.57478 -515.57478 -0.0056737867 -0.018455182 0.0031114581 -0.0016776358 -515.57478 0 345527 -515.57478 -515.57478 0.00043311424 0.0051166844 0.0015250761 -0.0053424179 -515.57478 0 Loop time of 0.424257 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570365775 -515.574779219 -515.574779219 Force two-norm initial, final = 0.893332 6.04299e-06 Force max component initial, final = 0.841441 4.23461e-06 Final line search alpha, max atom move = 1 4.23461e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34983 | 0.34983 | 0.34983 | 0.0 | 82.46 Neigh | 0.027761 | 0.027761 | 0.027761 | 0.0 | 6.54 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 2.97 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.10 Other | | 0.03357 | | | 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 = 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 : 345527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345527 -515.66359 -515.66359 -403.68867 -39.284628 -180.73694 -991.04444 -515.66359 0 345600 -515.6674 -515.6674 -8.1390091 -1.6530134 -8.8349736 -13.92904 -515.6674 0 345700 -515.66749 -515.66749 -4.6659165 -6.4706539 -6.6399487 -0.88714686 -515.66749 0 345800 -515.66749 -515.66749 0.39088522 0.60535742 0.28855876 0.27873947 -515.66749 0 345900 -515.66749 -515.66749 0.024796859 -0.10545496 0.024741404 0.15510413 -515.66749 0 345982 -515.66749 -515.66749 0.0031491897 -0.0093085578 0.023488475 -0.0047323483 -515.66749 0 Loop time of 0.439376 on 1 procs for 455 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663586467 -515.667488898 -515.667488898 Force two-norm initial, final = 0.83755 2.39247e-05 Force max component initial, final = 0.785197 1.86039e-05 Final line search alpha, max atom move = 1 1.86039e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35949 | 0.35949 | 0.35949 | 0.0 | 81.82 Neigh | 0.03073 | 0.03073 | 0.03073 | 0.0 | 6.99 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 3.02 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03538 | | | 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 = 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 : 345982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345982 -515.74592 -515.74592 -375.6531 -8.3891339 -132.77017 -985.8 -515.74592 0 346000 -515.74871 -515.74871 -58.927003 -18.260811 -94.215355 -64.304843 -515.74871 0 346100 -515.74942 -515.74942 -14.363957 -13.096544 -58.914255 28.918927 -515.74942 0 346200 -515.74944 -515.74944 2.7149769 3.2901214 3.4860088 1.3688006 -515.74944 0 346300 -515.74944 -515.74944 -0.45451117 -0.14765461 -0.87194213 -0.34393677 -515.74944 0 346400 -515.74944 -515.74944 0.10235564 -0.14036208 0.26339709 0.18403192 -515.74944 0 346474 -515.74944 -515.74944 0.0010310041 0.0015932848 0.0012750097 0.00022471784 -515.74944 0 Loop time of 0.478445 on 1 procs for 492 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74591653 -515.749443905 -515.749443905 Force two-norm initial, final = 0.818765 2.13852e-06 Force max component initial, final = 0.780758 1.26128e-06 Final line search alpha, max atom move = 1 1.26128e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38613 | 0.38613 | 0.38613 | 0.0 | 80.70 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 8.18 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.10 Other | | 0.03778 | | | 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: 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 = 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 : 346474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346474 -515.81076 -515.81076 -355.15882 -20.088775 -72.366958 -973.02073 -515.81076 0 346500 -515.81316 -515.81316 -46.59355 -70.038079 -12.294029 -57.44854 -515.81316 0 346600 -515.81371 -515.81371 10.932773 35.617742 -9.4620001 6.6425765 -515.81371 0 346700 -515.81372 -515.81372 1.73633 2.0644091 0.80396485 2.3406159 -515.81372 0 346800 -515.81372 -515.81372 -1.4440309 -0.56492221 -2.351725 -1.4154453 -515.81372 0 346900 -515.81372 -515.81372 -0.013705014 -0.034031631 -0.022718989 0.015635578 -515.81372 0 346944 -515.81372 -515.81372 0.002124066 -0.0064860464 0.0015055976 0.011352647 -515.81372 0 Loop time of 0.462264 on 1 procs for 470 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 = -515.81076088 -515.81371534 -515.81371534 Force two-norm initial, final = 0.793755 1.0502e-05 Force max component initial, final = 0.770358 8.9891e-06 Final line search alpha, max atom move = 1 8.9891e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37766 | 0.37766 | 0.37766 | 0.0 | 81.70 Neigh | 0.03176 | 0.03176 | 0.03176 | 0.0 | 6.87 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.06 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.10 Other | | 0.03817 | | | 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: 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 = 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 : 346944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346944 -515.85046 -515.85046 -260.05612 -52.271604 -15.292965 -712.6038 -515.85046 0 347000 -515.85152 -515.85152 -35.324071 -7.2857713 -20.881491 -77.804952 -515.85152 0 347100 -515.85165 -515.85165 -0.2536438 -1.9078455 -0.83830957 1.9852237 -515.85165 0 347200 -515.85166 -515.85166 -1.7517688 -2.2537716 -0.24818754 -2.7533473 -515.85166 0 347300 -515.85166 -515.85166 -9.3463679e-05 -0.032246507 0.034542517 -0.0025764008 -515.85166 0 347400 -515.85166 -515.85166 0.014629093 0.01785649 -0.015355569 0.041386358 -515.85166 0 347500 -515.85166 -515.85166 0.0010521563 0.00047959439 0.0014539407 0.0012229337 -515.85166 0 347600 -515.85166 -515.85166 3.273234e-05 5.3105804e-05 3.9292485e-05 5.798729e-06 -515.85166 0 347670 -515.85166 -515.85166 -1.8363068e-06 -3.4468639e-06 -5.068761e-07 -1.5551804e-06 -515.85166 0 Loop time of 0.713516 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850459286 -515.851656365 -515.851656365 Force two-norm initial, final = 0.576918 3.10274e-09 Force max component initial, final = 0.563979 2.72722e-09 Final line search alpha, max atom move = 1 2.72722e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58988 | 0.58988 | 0.58988 | 0.0 | 82.67 Neigh | 0.041594 | 0.041594 | 0.041594 | 0.0 | 5.83 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 3.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.05969 | | | 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: 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 = 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 : 347670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347670 -515.85627 -515.85627 -117.99604 -100.70004 55.086108 -308.3742 -515.85627 0 347700 -515.8564 -515.8564 -13.459787 -7.6833012 -57.63247 24.936409 -515.8564 0 347800 -515.85643 -515.85643 1.938118 6.2150594 -2.4138967 2.0131912 -515.85643 0 347900 -515.85643 -515.85643 1.2908216 0.24329478 2.8084878 0.82068224 -515.85643 0 348000 -515.85643 -515.85643 0.70683891 -0.15304508 1.5420102 0.73155159 -515.85643 0 348100 -515.85643 -515.85643 -0.012073473 -0.048781088 -0.035108719 0.047669389 -515.85643 0 348200 -515.85643 -515.85643 0.001137604 0.00078045306 0.0012905837 0.0013417751 -515.85643 0 348300 -515.85643 -515.85643 -2.9913532e-06 9.9569456e-07 -3.4263263e-06 -6.5434279e-06 -515.85643 0 348400 -515.85643 -515.85643 -6.9820816e-09 5.8553008e-09 -9.7425149e-09 -1.7059031e-08 -515.85643 0 348406 -515.85643 -515.85643 -2.8800891e-08 -8.3333e-09 -1.0106684e-08 -6.7962689e-08 -515.85643 0 Loop time of 0.686201 on 1 procs for 736 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856270892 -515.856431623 -515.856431623 Force two-norm initial, final = 0.262179 7.33934e-11 Force max component initial, final = 0.244008 5.37789e-11 Final line search alpha, max atom move = 1 5.37789e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58498 | 0.58498 | 0.58498 | 0.0 | 85.25 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 3.18 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 2.89 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05878 | | | 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: 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 = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348406 -515.82623 -515.82623 20.360332 -163.3771 119.93165 104.52645 -515.82623 0 348500 -515.8264 -515.8264 1.5152658 0.96336808 2.0285836 1.5538458 -515.8264 0 348600 -515.8264 -515.8264 -0.084935247 -0.04796409 -0.17339196 -0.033449695 -515.8264 0 348626 -515.8264 -515.8264 -0.001231116 -0.0042320752 0.003073404 -0.0025346767 -515.8264 0 Loop time of 0.209295 on 1 procs for 220 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 = -515.826231221 -515.826399475 -515.826399475 Force two-norm initial, final = 0.192477 8.37803e-06 Force max component initial, final = 0.129264 3.34883e-06 Final line search alpha, max atom move = 1 3.34883e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17723 | 0.17723 | 0.17723 | 0.0 | 84.68 Neigh | 0.007961 | 0.007961 | 0.007961 | 0.0 | 3.80 Comm | 0.006022 | 0.006022 | 0.006022 | 0.0 | 2.88 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.11 Other | | 0.01781 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 348626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348626 -515.76453 -515.76453 153.83252 -198.78052 180.21485 480.06324 -515.76453 0 348700 -515.7656 -515.7656 5.9452181 5.7120913 5.5986709 6.5248922 -515.7656 0 348800 -515.76561 -515.76561 -0.26410423 -0.35395617 -0.43505479 -0.0033017319 -515.76561 0 348900 -515.76561 -515.76561 -0.0021301798 -0.0030943819 -0.011766231 0.0084700732 -515.76561 0 349000 -515.76561 -515.76561 0.00029753945 0.0015796058 0.0015773429 -0.0022643304 -515.76561 0 349069 -515.76561 -515.76561 5.0477433e-07 5.2572688e-07 3.4695778e-07 6.4163832e-07 -515.76561 0 Loop time of 0.409965 on 1 procs for 443 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764533799 -515.765614351 -515.765614351 Force two-norm initial, final = 0.459586 1.22403e-09 Force max component initial, final = 0.379838 5.07646e-10 Final line search alpha, max atom move = 1 5.07646e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34472 | 0.34472 | 0.34472 | 0.0 | 84.09 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 4.77 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 2.91 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.10 Other | | 0.03327 | | | 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 = 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 : 349069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349069 -515.68038 -515.68038 283.59924 -174.99811 228.46564 797.33019 -515.68038 0 349100 -515.68259 -515.68259 5.2297099 15.25126 13.264462 -12.826592 -515.68259 0 349200 -515.68279 -515.68279 11.208719 10.313213 9.6553807 13.657562 -515.68279 0 349300 -515.68279 -515.68279 -0.48269437 -0.0094902531 -0.63317134 -0.80542152 -515.68279 0 349400 -515.68279 -515.68279 -0.10021886 -0.026602329 -0.077152695 -0.19690157 -515.68279 0 349401 -515.68279 -515.68279 0.028106799 0.080660575 -0.020588028 0.024247851 -515.68279 0 Loop time of 0.348894 on 1 procs for 332 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680375526 -515.68278847 -515.68278847 Force two-norm initial, final = 0.704063 9.02982e-05 Force max component initial, final = 0.630956 6.38552e-05 Final line search alpha, max atom move = 1 6.38552e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27815 | 0.27815 | 0.27815 | 0.0 | 79.72 Neigh | 0.030854 | 0.030854 | 0.030854 | 0.0 | 8.84 Comm | 0.011056 | 0.011056 | 0.011056 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.02841 | | | 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: 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 = 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 : 349401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349401 -515.58637 -515.58637 347.65443 -143.15007 194.32235 991.79101 -515.58637 0 349500 -515.59006 -515.59006 0.17773486 -5.6321871 11.413887 -5.2484952 -515.59006 0 349600 -515.5901 -515.5901 -6.992069 -3.3916583 -8.2591873 -9.3253612 -515.5901 0 349700 -515.5901 -515.5901 -0.23147179 0.39079495 -0.84851849 -0.23669183 -515.5901 0 349800 -515.5901 -515.5901 0.76738856 0.66002519 0.94779905 0.69434143 -515.5901 0 349896 -515.5901 -515.5901 -0.036341693 -0.037516359 -0.025864685 -0.045644035 -515.5901 0 Loop time of 0.511163 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586371753 -515.590101308 -515.590101308 Force two-norm initial, final = 0.846207 5.11273e-05 Force max component initial, final = 0.785024 3.6126e-05 Final line search alpha, max atom move = 1 3.6126e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41395 | 0.41395 | 0.41395 | 0.0 | 80.98 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 7.57 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.04229 | | | 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: 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 = 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 : 349896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349896 -515.49529 -515.49529 344.46581 -139.28067 122.30123 1050.3769 -515.49529 0 349900 -515.49637 -515.49637 -828.70773 -1282.3044 -1517.5329 313.71404 -515.49637 0 350000 -515.49915 -515.49915 -4.4617701 6.8667596 -7.3754376 -12.876632 -515.49915 0 350100 -515.49918 -515.49918 -1.1312044 -4.1834605 -1.2023095 1.9921569 -515.49918 0 350200 -515.49918 -515.49918 -0.3888893 0.15901498 -1.6083198 0.2826369 -515.49918 0 350300 -515.49918 -515.49918 0.012222804 0.032899047 0.013302639 -0.0095332735 -515.49918 0 350340 -515.49918 -515.49918 -0.021179093 -0.02184938 -0.028337916 -0.013349985 -515.49918 0 Loop time of 0.425081 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.495289126 -515.499181127 -515.499181127 Force two-norm initial, final = 0.882851 3.29368e-05 Force max component initial, final = 0.831701 2.24456e-05 Final line search alpha, max atom move = 1 2.24456e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33969 | 0.33969 | 0.33969 | 0.0 | 79.91 Neigh | 0.03832 | 0.03832 | 0.03832 | 0.0 | 9.01 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 3.16 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.09 Other | | 0.03313 | | | 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: 19510 ave 19510 max 19510 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 : 350340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350340 -515.41206 -515.41206 236.93988 -263.44294 23.644193 950.61838 -515.41206 0 350400 -515.41507 -515.41507 -3.9280606 2.9190864 -9.6086476 -5.0946204 -515.41507 0 350500 -515.41515 -515.41515 0.99061881 3.6894762 -2.8261277 2.1085079 -515.41515 0 350600 -515.41515 -515.41515 0.053137481 -0.89054155 0.80893076 0.24102324 -515.41515 0 350700 -515.41515 -515.41515 -0.00024291809 -0.0012237144 0.00070715561 -0.00021219545 -515.41515 0 350746 -515.41515 -515.41515 -0.00010794581 -0.0051027642 0.0041257208 0.00065320592 -515.41515 0 Loop time of 0.37483 on 1 procs for 406 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 = -515.412061354 -515.41515187 -515.41515187 Force two-norm initial, final = 0.815006 5.56936e-06 Force max component initial, final = 0.752968 4.04334e-06 Final line search alpha, max atom move = 1 4.04334e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30444 | 0.30444 | 0.30444 | 0.0 | 81.22 Neigh | 0.029047 | 0.029047 | 0.029047 | 0.0 | 7.75 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 3.07 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.02938 | | | 7.84 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 = 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 : 350746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350746 -515.33851 -515.33851 239.06696 -137.4191 -7.0277149 861.64769 -515.33851 0 350800 -515.34095 -515.34095 18.073026 9.9962325 18.558694 25.664152 -515.34095 0 350900 -515.34104 -515.34104 -2.6629953 0.33358978 -1.2897931 -7.0327825 -515.34104 0 351000 -515.34104 -515.34104 -0.26429542 -0.91452028 -0.0044678102 0.12610181 -515.34104 0 351100 -515.34104 -515.34104 -0.034223798 -0.033635236 -0.035248793 -0.033787365 -515.34104 0 351200 -515.34104 -515.34104 -0.0027189403 0.0028902885 -0.007515144 -0.0035319653 -515.34104 0 351300 -515.34104 -515.34104 -1.3705359e-06 -1.5841686e-05 2.2778082e-06 9.45227e-06 -515.34104 0 351311 -515.34104 -515.34104 1.257159e-05 1.4398325e-05 1.0302675e-05 1.301377e-05 -515.34104 0 Loop time of 0.501108 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338509561 -515.341040479 -515.341040479 Force two-norm initial, final = 0.723343 1.74385e-08 Force max component initial, final = 0.682671 1.14109e-08 Final line search alpha, max atom move = 1 1.14109e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41433 | 0.41433 | 0.41433 | 0.0 | 82.68 Neigh | 0.031481 | 0.031481 | 0.031481 | 0.0 | 6.28 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 3.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.10 Other | | 0.03967 | | | 7.92 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: 19494 ave 19494 max 19494 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 = 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 : 351311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351311 -515.2803 -515.2803 294.89341 90.833628 -4.1427883 797.98941 -515.2803 0 351400 -515.28244 -515.28244 -21.725466 -60.525418 -11.052689 6.4017101 -515.28244 0 351500 -515.28246 -515.28246 1.0984388 0.49246806 2.0814639 0.72138428 -515.28246 0 351600 -515.28246 -515.28246 0.47584137 0.69857274 0.32227993 0.40667143 -515.28246 0 351700 -515.28246 -515.28246 -0.1599514 -0.17025964 -0.19493766 -0.1146569 -515.28246 0 351800 -515.28246 -515.28246 -0.00133517 0.021452681 -0.072623804 0.047165614 -515.28246 0 351831 -515.28246 -515.28246 0.015125866 0.0140229 0.022255887 0.0090988102 -515.28246 0 Loop time of 0.489225 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280299023 -515.282464282 -515.282464282 Force two-norm initial, final = 0.665479 2.84346e-05 Force max component initial, final = 0.632387 1.76432e-05 Final line search alpha, max atom move = 1 1.76432e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40399 | 0.40399 | 0.40399 | 0.0 | 82.58 Neigh | 0.02984 | 0.02984 | 0.02984 | 0.0 | 6.10 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.08 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.03975 | | | 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 = 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 : 351831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351831 -515.24107 -515.24107 274.15241 127.78228 2.147362 692.52758 -515.24107 0 351900 -515.24255 -515.24255 40.377235 83.038502 70.980713 -32.887512 -515.24255 0 352000 -515.24259 -515.24259 -1.3902572 -0.98462892 -2.8445725 -0.3415701 -515.24259 0 352100 -515.24259 -515.24259 -2.8115064 -2.5142252 -3.2276261 -2.6926678 -515.24259 0 352200 -515.24259 -515.24259 0.011385723 0.13588982 -0.24419736 0.14246471 -515.24259 0 352300 -515.24259 -515.24259 -0.027001728 -0.023773036 -0.032547762 -0.024684387 -515.24259 0 352400 -515.24259 -515.24259 0.00024949516 -0.00016861307 0.0013691885 -0.00045208998 -515.24259 0 352492 -515.24259 -515.24259 0.00010779758 3.0871166e-05 0.00018867695 0.00010384463 -515.24259 0 Loop time of 0.605379 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241073531 -515.24259271 -515.24259271 Force two-norm initial, final = 0.579529 1.99161e-07 Force max component initial, final = 0.54896 1.49609e-07 Final line search alpha, max atom move = 1 1.49609e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50795 | 0.50795 | 0.50795 | 0.0 | 83.91 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 4.95 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 2.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.04905 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 352492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352492 -515.21747 -515.21747 141.04363 -86.348909 0.48641672 508.99338 -515.21747 0 352500 -515.21786 -515.21786 -282.0904 -285.84658 -344.6575 -215.76712 -515.21786 0 352600 -515.21816 -515.21816 16.623115 37.12835 -8.4173138 21.15831 -515.21816 0 352700 -515.21817 -515.21817 0.46860244 0.84277673 2.8688859 -2.3058553 -515.21817 0 352800 -515.21817 -515.21817 0.48120387 -0.62541637 -0.58829382 2.6573218 -515.21817 0 352900 -515.21817 -515.21817 0.040957143 0.050539198 -0.017613748 0.089945978 -515.21817 0 352912 -515.21817 -515.21817 -0.0038307741 0.0050584945 -0.00087953867 -0.015671278 -515.21817 0 Loop time of 0.415903 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.217465159 -515.218166321 -515.218166321 Force two-norm initial, final = 0.42053 2.01921e-05 Force max component initial, final = 0.403574 1.24247e-05 Final line search alpha, max atom move = 1 1.24247e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33709 | 0.33709 | 0.33709 | 0.0 | 81.05 Neigh | 0.031799 | 0.031799 | 0.031799 | 0.0 | 7.65 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 3.10 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.10 Other | | 0.0336 | | | 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 = 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 : 352912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352912 -515.20638 -515.20638 120.41277 -40.822669 4.0084847 398.05249 -515.20638 0 353000 -515.20672 -515.20672 4.2418775 -1.8829792 6.5977291 8.0108826 -515.20672 0 353100 -515.20673 -515.20673 -0.071275317 -0.6089932 -0.1101172 0.50528445 -515.20673 0 353200 -515.20673 -515.20673 0.5176358 0.88985364 0.33861507 0.32443869 -515.20673 0 353300 -515.20673 -515.20673 -0.0030204438 -0.011377845 0.019042813 -0.016726299 -515.20673 0 353400 -515.20673 -515.20673 2.3032727e-05 0.00014413204 -3.719832e-05 -3.7835541e-05 -515.20673 0 353452 -515.20673 -515.20673 2.0420907e-06 3.950954e-05 3.975661e-06 -3.7358928e-05 -515.20673 0 Loop time of 0.486776 on 1 procs for 540 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 = -515.206383391 -515.206726784 -515.206726784 Force two-norm initial, final = 0.322419 4.3977e-08 Force max component initial, final = 0.315656 3.13355e-08 Final line search alpha, max atom move = 1 3.13355e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4114 | 0.4114 | 0.4114 | 0.0 | 84.51 Neigh | 0.02135 | 0.02135 | 0.02135 | 0.0 | 4.39 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 2.90 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.03936 | | | 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 = 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 : 353452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353452 -515.20838 -515.20838 114.87899 49.085326 8.1027132 287.44892 -515.20838 0 353500 -515.2085 -515.2085 -4.64191 -25.582395 -11.851095 23.50776 -515.2085 0 353600 -515.20851 -515.20851 -0.011688004 0.034131933 -0.083969708 0.014773764 -515.20851 0 353700 -515.20851 -515.20851 -0.010383848 -0.0028703855 -0.0033746399 -0.024906517 -515.20851 0 353781 -515.20851 -515.20851 -0.023987858 -0.020138732 -0.028548446 -0.023276396 -515.20851 0 Loop time of 0.291763 on 1 procs for 329 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.208381161 -515.208509662 -515.208509662 Force two-norm initial, final = 0.232765 3.33213e-05 Force max component initial, final = 0.227974 2.26444e-05 Final line search alpha, max atom move = 1 2.26444e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24679 | 0.24679 | 0.24679 | 0.0 | 84.59 Neigh | 0.011736 | 0.011736 | 0.011736 | 0.0 | 4.02 Comm | 0.0085671 | 0.0085671 | 0.0085671 | 0.0 | 2.94 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.11 Other | | 0.02429 | | | 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 = 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 : 353781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353781 -515.22329 -515.22329 100.42195 134.9619 13.238305 153.06565 -515.22329 0 353800 -515.22333 -515.22333 -5.9664497 11.160998 -8.576091 -20.484256 -515.22333 0 353900 -515.22333 -515.22333 0.2366826 0.35665803 -0.0021723844 0.35556215 -515.22333 0 354000 -515.22333 -515.22333 0.00083893947 0.0087858124 0.015326472 -0.021595466 -515.22333 0 354042 -515.22333 -515.22333 -0.019712683 -0.04376119 -0.022399671 0.0070228108 -515.22333 0 Loop time of 0.244835 on 1 procs for 261 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.223287779 -515.223333339 -515.223333339 Force two-norm initial, final = 0.16508 5.34187e-05 Force max component initial, final = 0.121407 3.47109e-05 Final line search alpha, max atom move = 1 3.47109e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20624 | 0.20624 | 0.20624 | 0.0 | 84.24 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 4.14 Comm | 0.0071912 | 0.0071912 | 0.0071912 | 0.0 | 2.94 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.11 Other | | 0.02095 | | | 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 = 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 : 354042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354042 -515.25048 -515.25048 49.418984 163.15437 19.325585 -34.223002 -515.25048 0 354100 -515.25064 -515.25064 2.9555789 16.732566 -3.5345708 -4.3312583 -515.25064 0 354200 -515.25064 -515.25064 0.045492946 0.053031722 0.072172195 0.011274921 -515.25064 0 354300 -515.25064 -515.25064 0.0054710287 0.013137287 -0.0073287881 0.010604587 -515.25064 0 354360 -515.25064 -515.25064 0.0019721314 0.0037239376 0.0014844654 0.00070799123 -515.25064 0 Loop time of 0.274455 on 1 procs for 318 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 = -515.250484934 -515.250643481 -515.250643481 Force two-norm initial, final = 0.149142 3.37156e-06 Force max component initial, final = 0.129417 2.95376e-06 Final line search alpha, max atom move = 1 2.95376e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23623 | 0.23623 | 0.23623 | 0.0 | 86.07 Neigh | 0.0068042 | 0.0068042 | 0.0068042 | 0.0 | 2.48 Comm | 0.0078816 | 0.0078816 | 0.0078816 | 0.0 | 2.87 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.11 Other | | 0.02319 | | | 8.45 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 = 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 : 354360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354360 -515.29184 -515.29184 -125.66684 -59.798281 21.322241 -338.52447 -515.29184 0 354400 -515.29258 -515.29258 13.33828 7.7267646 16.657305 15.630771 -515.29258 0 354500 -515.29264 -515.29264 7.3609903 0.27919855 9.4749733 12.328799 -515.29264 0 354600 -515.29264 -515.29264 -0.082983019 -1.0308586 0.074208755 0.70770082 -515.29264 0 354700 -515.29264 -515.29264 0.0037349594 0.13691483 -0.045516631 -0.080193323 -515.29264 0 354800 -515.29264 -515.29264 -0.17824812 -0.15612769 0.040535301 -0.41915199 -515.29264 0 354900 -515.29264 -515.29264 -0.010034517 -0.0061285127 -0.0067005517 -0.017274487 -515.29264 0 354969 -515.29264 -515.29264 0.0074027045 0.02064857 0.007262384 -0.0057028407 -515.29264 0 Loop time of 0.558026 on 1 procs for 609 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 = -515.291838978 -515.292639701 -515.292639701 Force two-norm initial, final = 0.300866 1.92374e-05 Force max component initial, final = 0.268524 1.63771e-05 Final line search alpha, max atom move = 1 1.63771e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47515 | 0.47515 | 0.47515 | 0.0 | 85.15 Neigh | 0.017813 | 0.017813 | 0.017813 | 0.0 | 3.19 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.04801 | | | 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: 19494 ave 19494 max 19494 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 : 354969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354969 -515.35061 -515.35061 -210.06708 -71.281851 27.968738 -586.88813 -515.35061 0 355000 -515.35213 -515.35213 -12.423075 -20.759302 -25.939851 9.4299277 -515.35213 0 355100 -515.35225 -515.35225 1.9571974 0.39377284 1.7555259 3.7222933 -515.35225 0 355200 -515.35225 -515.35225 -0.41186229 1.6489426 -2.3040948 -0.58043473 -515.35225 0 355300 -515.35225 -515.35225 -0.015031368 -0.15444281 0.49690335 -0.38755464 -515.35225 0 355363 -515.35225 -515.35225 -0.011096836 -0.021644132 -0.0034684391 -0.0081779358 -515.35225 0 Loop time of 0.377399 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350610366 -515.35224678 -515.35224678 Force two-norm initial, final = 0.498729 2.90723e-05 Force max component initial, final = 0.465462 1.71627e-05 Final line search alpha, max atom move = 1 1.71627e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30826 | 0.30826 | 0.30826 | 0.0 | 81.68 Neigh | 0.025887 | 0.025887 | 0.025887 | 0.0 | 6.86 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 3.08 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.11 Other | | 0.03115 | | | 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 = 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 : 355363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355363 -515.42417 -515.42417 -194.59877 114.69439 33.174787 -731.6655 -515.42417 0 355400 -515.42619 -515.42619 10.11029 13.96208 6.7615572 9.6072318 -515.42619 0 355500 -515.42635 -515.42635 -2.3283436 -12.687277 5.2771409 0.42510508 -515.42635 0 355600 -515.42635 -515.42635 -1.2121002 -0.65206755 -2.4848905 -0.49934268 -515.42635 0 355700 -515.42635 -515.42635 0.68742699 -0.18125203 1.8944396 0.34909336 -515.42635 0 355800 -515.42635 -515.42635 -0.016089562 -0.029717156 -0.017145745 -0.0014057867 -515.42635 0 Loop time of 0.410688 on 1 procs for 437 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 = -515.424168397 -515.426351349 -515.426351349 Force two-norm initial, final = 0.617291 2.95962e-05 Force max component initial, final = 0.580154 2.35567e-05 Final line search alpha, max atom move = 1 2.35567e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33724 | 0.33724 | 0.33724 | 0.0 | 82.12 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 6.54 Comm | 0.012431 | 0.012431 | 0.012431 | 0.0 | 3.03 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.10 Other | | 0.03368 | | | 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: 19494 ave 19494 max 19494 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 : 355800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355800 -515.50628 -515.50628 -199.77671 220.32826 5.8920684 -825.55045 -515.50628 0 355900 -515.50892 -515.50892 6.056142 9.271247 7.8679376 1.0292413 -515.50892 0 356000 -515.50893 -515.50893 0.0057010232 -0.37055999 0.19533913 0.19232393 -515.50893 0 356100 -515.50893 -515.50893 -0.0018752774 0.03144759 -0.048925879 0.011852457 -515.50893 0 356200 -515.50893 -515.50893 4.0812418e-05 0.0028341424 -0.0010590282 -0.001652677 -515.50893 0 356300 -515.50893 -515.50893 1.3163262e-05 1.4751275e-05 1.0351275e-05 1.4387236e-05 -515.50893 0 356336 -515.50893 -515.50893 3.4787007e-08 5.918907e-07 3.3365438e-07 -8.2118407e-07 -515.50893 0 Loop time of 0.508197 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.50628149 -515.50892787 -515.50892787 Force two-norm initial, final = 0.70719 8.47148e-10 Force max component initial, final = 0.65445 6.51067e-10 Final line search alpha, max atom move = 1 6.51067e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42393 | 0.42393 | 0.42393 | 0.0 | 83.42 Neigh | 0.02576 | 0.02576 | 0.02576 | 0.0 | 5.07 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 2.96 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04284 | | | 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: 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 = 63 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 : 356336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356336 -515.59285 -515.59285 -324.87156 53.616576 -104.85882 -923.37243 -515.59285 0 356400 -515.59608 -515.59608 0.58004751 -4.3988715 -1.0950552 7.2340692 -515.59608 0 356500 -515.59616 -515.59616 -4.6669577 -6.731084 -2.6825755 -4.5872137 -515.59616 0 356600 -515.59616 -515.59616 -1.4372948 -0.43716024 -2.5954116 -1.2793124 -515.59616 0 356700 -515.59616 -515.59616 0.082221171 -0.21749851 -1.5105456 1.9747077 -515.59616 0 356800 -515.59616 -515.59616 0.27907819 0.49919034 0.26948417 0.068560066 -515.59616 0 356900 -515.59616 -515.59616 -0.018023725 -0.025212559 -0.0081453187 -0.020713296 -515.59616 0 357000 -515.59616 -515.59616 -0.0001118476 -0.00053473622 0.0006967387 -0.00049754528 -515.59616 0 357017 -515.59616 -515.59616 0.0018058131 0.010103142 0.0080744404 -0.012760143 -515.59616 0 Loop time of 0.613643 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 = -515.592847046 -515.596162276 -515.596162276 Force two-norm initial, final = 0.772233 1.47845e-05 Force max component initial, final = 0.731823 1.01138e-05 Final line search alpha, max atom move = 1 1.01138e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51649 | 0.51649 | 0.51649 | 0.0 | 84.17 Neigh | 0.027328 | 0.027328 | 0.027328 | 0.0 | 4.45 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.93 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.0511 | | | 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: 19518 ave 19518 max 19518 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 : 357017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357017 -515.67951 -515.67951 -357.41728 6.543786 -187.56575 -891.22988 -515.67951 0 357100 -515.68259 -515.68259 85.570518 78.11238 70.41195 108.18722 -515.68259 0 357200 -515.68263 -515.68263 5.6287705 -1.4495597 6.3643027 11.971568 -515.68263 0 357300 -515.68263 -515.68263 2.6965282 3.8200313 1.3593848 2.9101687 -515.68263 0 357400 -515.68263 -515.68263 -0.21789382 -0.15475249 -0.072916374 -0.42601261 -515.68263 0 357498 -515.68263 -515.68263 -0.002257391 -0.017608097 -0.00030268087 0.011138605 -515.68263 0 Loop time of 0.464858 on 1 procs for 481 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 = -515.679505635 -515.682628089 -515.682628089 Force two-norm initial, final = 0.756164 2.09459e-05 Force max component initial, final = 0.706124 1.39452e-05 Final line search alpha, max atom move = 1 1.39452e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38011 | 0.38011 | 0.38011 | 0.0 | 81.77 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 6.72 Comm | 0.014258 | 0.014258 | 0.014258 | 0.0 | 3.07 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.11 Other | | 0.03867 | | | 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 = 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 : 357498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357498 -515.75573 -515.75573 -304.04974 54.270026 -185.56525 -780.85399 -515.75573 0 357500 -515.75584 -515.75584 -93.072088 -183.40736 -145.51456 49.705659 -515.75584 0 357600 -515.75808 -515.75808 10.913238 17.911403 -6.1905697 21.01888 -515.75808 0 357700 -515.75811 -515.75811 0.35305984 1.1387633 0.88153341 -0.96111723 -515.75811 0 357800 -515.75811 -515.75811 0.875352 0.80488384 0.78927338 1.0318988 -515.75811 0 357900 -515.75811 -515.75811 0.01276764 -0.019008542 0.02128358 0.036027882 -515.75811 0 357994 -515.75811 -515.75811 -0.0069402864 -0.017568238 0.0092789399 -0.012531561 -515.75811 0 Loop time of 0.46275 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755728976 -515.758110789 -515.758110789 Force two-norm initial, final = 0.665829 2.09878e-05 Force max component initial, final = 0.618478 1.39094e-05 Final line search alpha, max atom move = 1 1.39094e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37339 | 0.37339 | 0.37339 | 0.0 | 80.69 Neigh | 0.037564 | 0.037564 | 0.037564 | 0.0 | 8.12 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 3.09 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.11 Other | | 0.03691 | | | 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 = 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 : 357994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357994 -515.81252 -515.81252 -296.14265 40.057214 -144.23703 -784.24815 -515.81252 0 358000 -515.81352 -515.81352 96.628108 53.884316 140.28024 95.719768 -515.81352 0 358100 -515.81448 -515.81448 -11.380582 -6.6168107 -7.9688412 -19.556095 -515.81448 0 358200 -515.81449 -515.81449 -0.65402416 -0.90454386 -1.3640668 0.30653822 -515.81449 0 358300 -515.81449 -515.81449 -0.80485205 -0.82999773 -1.5238394 -0.060719072 -515.81449 0 358400 -515.81449 -515.81449 -0.016687654 -0.014244436 -0.033229874 -0.0025886532 -515.81449 0 358433 -515.81449 -515.81449 0.023429496 0.022246648 0.049578162 -0.0015363211 -515.81449 0 Loop time of 0.447649 on 1 procs for 439 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 = -515.812523682 -515.814494379 -515.814494379 Force two-norm initial, final = 0.650397 4.43563e-05 Force max component initial, final = 0.620995 3.92473e-05 Final line search alpha, max atom move = 1 3.92473e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35858 | 0.35858 | 0.35858 | 0.0 | 80.10 Neigh | 0.032006 | 0.032006 | 0.032006 | 0.0 | 7.15 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.94 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.0434 | | | 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: 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 = 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 : 358433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358433 -515.84428 -515.84428 -238.03944 5.9976039 -87.314742 -632.80119 -515.84428 0 358500 -515.84519 -515.84519 33.249928 51.331162 5.9439735 42.474648 -515.84519 0 358600 -515.84527 -515.84527 -1.6795736 4.4095107 -15.491892 6.0436601 -515.84527 0 358700 -515.84527 -515.84527 -0.93049614 3.8563517 -3.5154762 -3.1323639 -515.84527 0 358800 -515.84527 -515.84527 0.21078994 0.39608795 0.24457675 -0.0082948917 -515.84527 0 358900 -515.84527 -515.84527 0.064946543 0.021075352 0.041783829 0.13198045 -515.84527 0 358947 -515.84527 -515.84527 -0.056803746 -0.05289323 -0.062329614 -0.055188394 -515.84527 0 Loop time of 0.528545 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 = -515.844275609 -515.845274387 -515.845274387 Force two-norm initial, final = 0.514316 9.39395e-05 Force max component initial, final = 0.500921 4.93296e-05 Final line search alpha, max atom move = 1 4.93296e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41061 | 0.41061 | 0.41061 | 0.0 | 77.69 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 10.69 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 3.30 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.11 Other | | 0.04333 | | | 8.20 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: 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 = 127 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358947 -515.84431 -515.84431 -120.93366 -44.938081 -27.705153 -290.15776 -515.84431 0 359000 -515.84442 -515.84442 -11.187659 -5.1694895 -12.800422 -15.593066 -515.84442 0 359100 -515.84443 -515.84443 1.0840971 -0.12656949 -0.11051905 3.4893798 -515.84443 0 359200 -515.84443 -515.84443 0.089919083 0.060376049 0.15961027 0.049770933 -515.84443 0 359300 -515.84443 -515.84443 0.033887143 0.6030164 -0.91286667 0.41151171 -515.84443 0 359400 -515.84443 -515.84443 -0.0016704877 0.017693329 -0.011505476 -0.011199316 -515.84443 0 359425 -515.84443 -515.84443 -0.0011659934 -0.0030253992 0.00020269203 -0.00067527291 -515.84443 0 Loop time of 0.439509 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844307673 -515.844429071 -515.844429071 Force two-norm initial, final = 0.234717 4.18385e-06 Force max component initial, final = 0.229638 2.39413e-06 Final line search alpha, max atom move = 1 2.39413e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37053 | 0.37053 | 0.37053 | 0.0 | 84.31 Neigh | 0.017403 | 0.017403 | 0.017403 | 0.0 | 3.96 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 2.98 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.03792 | | | 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: 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 : 359425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359425 -515.80988 -515.80988 17.250719 -101.15983 39.52197 113.39002 -515.80988 0 359500 -515.81012 -515.81012 -0.27072034 -1.6407562 -0.10176621 0.93036137 -515.81012 0 359600 -515.81012 -515.81012 -0.48539834 -0.11778102 -0.95305221 -0.38536179 -515.81012 0 359700 -515.81012 -515.81012 -0.22052895 -0.35167865 -0.067254512 -0.24265368 -515.81012 0 359800 -515.81012 -515.81012 0.041232432 0.048832076 0.037043289 0.037821932 -515.81012 0 359900 -515.81012 -515.81012 1.2484021e-05 0.00015088931 -4.8728986e-05 -6.4708263e-05 -515.81012 0 359913 -515.81012 -515.81012 -1.1339197e-05 3.6457026e-05 2.8510583e-05 -9.8985201e-05 -515.81012 0 Loop time of 0.410032 on 1 procs for 488 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 = -515.809883317 -515.810119363 -515.810119363 Force two-norm initial, final = 0.148716 2.17885e-07 Force max component initial, final = 0.0897321 7.83301e-08 Final line search alpha, max atom move = 1 7.83301e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35496 | 0.35496 | 0.35496 | 0.0 | 86.57 Neigh | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 2.01 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 2.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.10 Other | | 0.03472 | | | 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 = 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 : 359913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359913 -515.74465 -515.74465 157.78308 -133.53794 110.41156 496.47563 -515.74465 0 360000 -515.74589 -515.74589 1.2275395 7.1102072 -4.4357781 1.0081895 -515.74589 0 360100 -515.74591 -515.74591 -0.12364892 0.42166609 -0.044875124 -0.74773772 -515.74591 0 360200 -515.74591 -515.74591 -0.0013112626 -0.0098211653 -0.0077195665 0.013606944 -515.74591 0 360300 -515.74591 -515.74591 0.003626614 -0.03218418 0.037147299 0.0059167231 -515.74591 0 360400 -515.74591 -515.74591 6.1869204e-06 -0.00029837502 0.00016463774 0.00015229804 -515.74591 0 360500 -515.74591 -515.74591 -1.0970275e-06 -1.6892369e-06 -6.6527424e-07 -9.365713e-07 -515.74591 0 360579 -515.74591 -515.74591 -2.9932059e-08 1.1578095e-07 1.1994474e-08 -2.175716e-07 -515.74591 0 Loop time of 0.582532 on 1 procs for 666 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744654566 -515.745906671 -515.745906671 Force two-norm initial, final = 0.44679 1.97306e-10 Force max component initial, final = 0.392901 1.72168e-10 Final line search alpha, max atom move = 1 1.72168e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5009 | 0.5009 | 0.5009 | 0.0 | 85.99 Neigh | 0.014003 | 0.014003 | 0.014003 | 0.0 | 2.40 Comm | 0.016885 | 0.016885 | 0.016885 | 0.0 | 2.90 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.11 Other | | 0.04998 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360579 -515.65726 -515.65726 289.33407 -116.85749 173.18715 811.67254 -515.65726 0 360600 -515.65961 -515.65961 12.746512 -27.432499 38.858428 26.813607 -515.65961 0 360700 -515.66012 -515.66012 -0.64693632 -0.32075442 -1.0842532 -0.53580137 -515.66012 0 360800 -515.66012 -515.66012 -0.43523705 -7.6970203 2.8187601 3.572549 -515.66012 0 360900 -515.66012 -515.66012 0.78211102 0.27554578 0.82373921 1.2470481 -515.66012 0 361000 -515.66012 -515.66012 -0.33887168 -0.35216751 -0.23055882 -0.43388872 -515.66012 0 361100 -515.66012 -515.66012 -0.65195318 -0.36002454 -0.70823934 -0.88759566 -515.66012 0 361200 -515.66012 -515.66012 -0.14926398 -0.1311823 -0.19644768 -0.12016197 -515.66012 0 361300 -515.66012 -515.66012 -0.028578147 -0.021654258 -0.042363475 -0.021716708 -515.66012 0 361400 -515.66012 -515.66012 0.00028984423 0.00030522121 0.00033267759 0.00023163389 -515.66012 0 361500 -515.66012 -515.66012 -6.8129444e-06 -5.1332448e-06 -8.7745874e-06 -6.5310008e-06 -515.66012 0 361600 -515.66012 -515.66012 3.0714459e-09 3.7698047e-08 -2.3341651e-08 -5.1420585e-09 -515.66012 0 361672 -515.66012 -515.66012 -2.0698888e-09 -5.9363545e-09 2.535486e-10 -5.2686049e-10 -515.66012 0 Loop time of 0.960861 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657261547 -515.660121954 -515.660121954 Force two-norm initial, final = 0.702157 6.50025e-12 Force max component initial, final = 0.642431 4.70062e-12 Final line search alpha, max atom move = 1 4.70062e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82688 | 0.82688 | 0.82688 | 0.0 | 86.06 Neigh | 0.023256 | 0.023256 | 0.023256 | 0.0 | 2.42 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 2.87 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.10 Other | | 0.08194 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 361672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361672 -515.5596 -515.5596 391.88572 -52.630508 211.8311 1016.4566 -515.5596 0 361700 -515.56321 -515.56321 0.78050077 49.730059 -0.072665399 -47.315891 -515.56321 0 361800 -515.56374 -515.56374 4.0063418 7.8396389 12.135665 -7.9562788 -515.56374 0 361900 -515.56375 -515.56375 -0.065285736 0.16453578 -1.0054754 0.64508241 -515.56375 0 362000 -515.56375 -515.56375 -0.21071174 -0.6617737 0.43737475 -0.40773628 -515.56375 0 362100 -515.56375 -515.56375 -0.020016409 -0.11484375 -0.095493594 0.15028812 -515.56375 0 362200 -515.56375 -515.56375 -0.011216148 0.037225246 -0.092370571 0.021496881 -515.56375 0 362300 -515.56375 -515.56375 -0.00089641809 0.00036226065 -0.0012830239 -0.001768491 -515.56375 0 362347 -515.56375 -515.56375 0.0021754466 0.0030672059 -0.00053121717 0.003990351 -515.56375 0 Loop time of 0.633887 on 1 procs for 675 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559595066 -515.563750324 -515.563750324 Force two-norm initial, final = 0.867866 4.28937e-06 Force max component initial, final = 0.80476 3.15911e-06 Final line search alpha, max atom move = 1 3.15911e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52461 | 0.52461 | 0.52461 | 0.0 | 82.76 Neigh | 0.036575 | 0.036575 | 0.036575 | 0.0 | 5.77 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.10 Other | | 0.053 | | | 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: 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 = 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 : 362347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362347 -515.51779 -515.51779 277.47458 122.81946 -54.217775 763.82206 -515.51779 0 362400 -515.51936 -515.51936 -8.6873151 -28.899151 -20.403485 23.24069 -515.51936 0 362500 -515.51945 -515.51945 1.3419559 -10.926018 7.693325 7.2585606 -515.51945 0 362600 -515.51945 -515.51945 -1.7414524 0.070477274 -2.999503 -2.2953316 -515.51945 0 362700 -515.51945 -515.51945 0.12291498 -2.6526992 5.0856339 -2.0641897 -515.51945 0 362800 -515.51945 -515.51945 0.018280371 -0.2062314 0.18425205 0.076820464 -515.51945 0 362839 -515.51945 -515.51945 -0.093763148 -0.12326102 -0.036177644 -0.12185078 -515.51945 0 Loop time of 0.46828 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51779199 -515.519454274 -515.519454274 Force two-norm initial, final = 0.633519 0.000146748 Force max component initial, final = 0.604963 9.76487e-05 Final line search alpha, max atom move = 1 9.76487e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38324 | 0.38324 | 0.38324 | 0.0 | 81.84 Neigh | 0.031979 | 0.031979 | 0.031979 | 0.0 | 6.83 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03813 | | | 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 = 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 : 362839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362839 -515.41468 -515.41468 367.17246 -80.748516 156.89094 1025.375 -515.41468 0 362900 -515.41879 -515.41879 11.435051 8.9760854 57.948861 -32.619795 -515.41879 0 363000 -515.41889 -515.41889 0.012553039 -3.6186934 2.6217237 1.0346289 -515.41889 0 363100 -515.41889 -515.41889 0.25744914 0.46750098 -0.13424605 0.43909248 -515.41889 0 363200 -515.41889 -515.41889 0.30467059 0.1159057 0.63276232 0.16534375 -515.41889 0 363300 -515.41889 -515.41889 -0.1310034 -0.13620972 -0.05386314 -0.20293734 -515.41889 0 363322 -515.41889 -515.41889 -0.0097944456 -0.0095824077 0.027318493 -0.047119422 -515.41889 0 Loop time of 0.467139 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414684877 -515.418894707 -515.418894707 Force two-norm initial, final = 0.873639 4.39809e-05 Force max component initial, final = 0.812318 3.73265e-05 Final line search alpha, max atom move = 1 3.73265e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38306 | 0.38306 | 0.38306 | 0.0 | 82.00 Neigh | 0.031005 | 0.031005 | 0.031005 | 0.0 | 6.64 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 3.01 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.10 Other | | 0.03844 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 363322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363322 -515.31678 -515.31678 265.14245 -222.72694 77.497346 940.65695 -515.31678 0 363400 -515.32028 -515.32028 -12.534238 -6.7509235 -5.8933985 -24.958393 -515.32028 0 363500 -515.32033 -515.32033 -0.95848015 -1.760229 -1.0716825 -0.043528971 -515.32033 0 363600 -515.32033 -515.32033 -0.90511077 -2.4405325 -0.066601015 -0.20819876 -515.32033 0 363700 -515.32033 -515.32033 0.27395577 -0.31644681 0.56695105 0.57136308 -515.32033 0 363800 -515.32033 -515.32033 -0.10421718 -0.075057618 -0.16337101 -0.074222912 -515.32033 0 363900 -515.32033 -515.32033 -0.0030904933 -0.055307263 -0.034623945 0.080659728 -515.32033 0 363960 -515.32033 -515.32033 -0.032807139 -0.030221028 -0.03977527 -0.028425118 -515.32033 0 Loop time of 0.57479 on 1 procs for 638 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 = -515.316779469 -515.320329109 -515.320329109 Force two-norm initial, final = 0.812744 4.84797e-05 Force max component initial, final = 0.745444 3.15284e-05 Final line search alpha, max atom move = 1 3.15284e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47887 | 0.47887 | 0.47887 | 0.0 | 83.31 Neigh | 0.031484 | 0.031484 | 0.031484 | 0.0 | 5.48 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 2.99 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.11 Other | | 0.04653 | | | 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: 19518 ave 19518 max 19518 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 : 363960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363960 -515.22591 -515.22591 256.73133 -141.49168 9.02474 902.66093 -515.22591 0 364000 -515.22886 -515.22886 -14.689923 -23.434873 -12.862319 -7.7725773 -515.22886 0 364100 -515.22911 -515.22911 10.883039 30.253241 7.6455093 -5.2496334 -515.22911 0 364200 -515.22911 -515.22911 -0.42921105 -0.74136854 -0.01563094 -0.53063368 -515.22911 0 364300 -515.22911 -515.22911 -0.084102241 -0.1688132 0.028778408 -0.11227193 -515.22911 0 364400 -515.22911 -515.22911 -0.00064907682 -0.0031703013 0.00025615261 0.00096691824 -515.22911 0 364414 -515.22911 -515.22911 -0.0030704771 -0.0027742518 -0.0035047974 -0.0029323821 -515.22911 0 Loop time of 0.442963 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225911723 -515.229110809 -515.229110809 Force two-norm initial, final = 0.764263 5.35478e-06 Force max component initial, final = 0.715523 2.77901e-06 Final line search alpha, max atom move = 1 2.77901e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35881 | 0.35881 | 0.35881 | 0.0 | 81.00 Neigh | 0.033148 | 0.033148 | 0.033148 | 0.0 | 7.48 Comm | 0.013888 | 0.013888 | 0.013888 | 0.0 | 3.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.03655 | | | 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: 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 = 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 : 364414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364414 -515.15007 -515.15007 275.73063 27.624315 -50.200922 849.76851 -515.15007 0 364500 -515.15281 -515.15281 13.750867 14.063377 -0.9609369 28.15016 -515.15281 0 364600 -515.15283 -515.15283 0.58875709 0.55167854 0.54785125 0.66674148 -515.15283 0 364700 -515.15283 -515.15283 -0.24627705 -0.28905806 -0.20630636 -0.24346674 -515.15283 0 364800 -515.15283 -515.15283 -0.0010583119 -0.0013091494 -0.00087634265 -0.00098944352 -515.15283 0 364850 -515.15283 -515.15283 -0.00011871835 -0.00023929193 -1.0220114e-05 -0.00010664301 -515.15283 0 Loop time of 0.419268 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.150068709 -515.152833631 -515.152833631 Force two-norm initial, final = 0.709509 2.10686e-07 Force max component initial, final = 0.673785 1.89789e-07 Final line search alpha, max atom move = 1 1.89789e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3405 | 0.3405 | 0.3405 | 0.0 | 81.21 Neigh | 0.030917 | 0.030917 | 0.030917 | 0.0 | 7.37 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 3.13 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 | | 0.03425 | | | 8.17 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 = 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 : 364850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364850 -515.09504 -515.09504 283.99076 160.55736 -72.461891 763.87681 -515.09504 0 364900 -515.09707 -515.09707 -4.316214 19.680953 -25.830723 -6.7988714 -515.09707 0 365000 -515.09718 -515.09718 2.543972 13.373008 0.52109829 -6.2621908 -515.09718 0 365100 -515.09719 -515.09719 0.022148306 0.16050825 0.048518712 -0.14258204 -515.09719 0 365200 -515.09719 -515.09719 -0.015788659 -0.016142769 -0.074118125 0.042894916 -515.09719 0 365276 -515.09719 -515.09719 0.0055989659 0.0072936194 0.0039578155 0.0055454627 -515.09719 0 Loop time of 0.406763 on 1 procs for 426 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.095043762 -515.097185866 -515.097185866 Force two-norm initial, final = 0.647804 7.9541e-06 Force max component initial, final = 0.605866 5.78624e-06 Final line search alpha, max atom move = 1 5.78624e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33132 | 0.33132 | 0.33132 | 0.0 | 81.45 Neigh | 0.029345 | 0.029345 | 0.029345 | 0.0 | 7.21 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.10 Other | | 0.03302 | | | 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: 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 = 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 : 365276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365276 -515.06049 -515.06049 163.64352 -18.09135 -69.283255 578.30517 -515.06049 0 365300 -515.06137 -515.06137 -79.664598 -23.521155 -133.82067 -81.651967 -515.06137 0 365400 -515.06159 -515.06159 15.244161 0.15286813 6.073169 39.506445 -515.06159 0 365500 -515.06159 -515.06159 0.91760768 1.528682 0.35018261 0.87395844 -515.06159 0 365600 -515.06159 -515.06159 0.23319502 0.00051515129 0.7488105 -0.049740596 -515.06159 0 365700 -515.06159 -515.06159 -0.0064708606 0.020825456 0.024942532 -0.065180569 -515.06159 0 365800 -515.06159 -515.06159 -0.0061515837 -0.01868721 0.0040392365 -0.0038067773 -515.06159 0 365835 -515.06159 -515.06159 0.017926791 0.032444825 0.0053972714 0.015938277 -515.06159 0 Loop time of 0.511767 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060493396 -515.061589367 -515.061589367 Force two-norm initial, final = 0.477899 2.91846e-05 Force max component initial, final = 0.458821 2.57467e-05 Final line search alpha, max atom move = 1 2.57467e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42837 | 0.42837 | 0.42837 | 0.0 | 83.70 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 5.04 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.94 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.04191 | | | 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 = 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 : 365835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365835 -515.0412 -515.0412 98.558532 -88.634685 -46.73916 431.04944 -515.0412 0 365900 -515.04167 -515.04167 21.253745 3.6025531 36.963081 23.195601 -515.04167 0 366000 -515.0417 -515.0417 0.27816022 -0.55904669 1.3943561 -0.00082878141 -515.0417 0 366100 -515.0417 -515.0417 -0.055132618 -1.5805324 0.64674183 0.76839273 -515.0417 0 366200 -515.0417 -515.0417 -0.36485847 -0.4080501 -0.17857022 -0.50795508 -515.0417 0 366300 -515.0417 -515.0417 -0.038919488 -0.06230334 -0.039385043 -0.01507008 -515.0417 0 366396 -515.0417 -515.0417 -0.00025782093 0.0890532 -0.022375719 -0.067450943 -515.0417 0 Loop time of 0.502753 on 1 procs for 561 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 = -515.041198897 -515.041704525 -515.041704525 Force two-norm initial, final = 0.35842 0.000104587 Force max component initial, final = 0.342059 7.06802e-05 Final line search alpha, max atom move = 1 7.06802e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42993 | 0.42993 | 0.42993 | 0.0 | 85.52 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 3.22 Comm | 0.014396 | 0.014396 | 0.014396 | 0.0 | 2.86 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04164 | | | 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: 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 = 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 : 366396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366396 -515.03682 -515.03682 104.52523 5.3240827 -12.786929 321.03855 -515.03682 0 366400 -515.03684 -515.03684 -82.586313 -156.98577 -143.47651 52.703338 -515.03684 0 366500 -515.03703 -515.03703 0.28772734 1.1731623 10.959996 -11.269976 -515.03703 0 366600 -515.03703 -515.03703 0.30159255 0.2883402 0.38891168 0.22752575 -515.03703 0 366700 -515.03703 -515.03703 -0.0033752244 0.073024219 -0.052633489 -0.030516404 -515.03703 0 366732 -515.03703 -515.03703 -0.0027156734 0.017643855 -0.019995826 -0.0057950498 -515.03703 0 Loop time of 0.332304 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036817056 -515.037029466 -515.037029466 Force two-norm initial, final = 0.25768 2.24435e-05 Force max component initial, final = 0.254795 1.5872e-05 Final line search alpha, max atom move = 1 1.5872e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27081 | 0.27081 | 0.27081 | 0.0 | 81.49 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 7.31 Comm | 0.010135 | 0.010135 | 0.010135 | 0.0 | 3.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.10 Other | | 0.02667 | | | 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 = 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 : 366732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366732 -515.04738 -515.04738 99.102367 96.072996 23.56354 177.67057 -515.04738 0 366800 -515.04742 -515.04742 0.81316719 0.8302396 0.8812534 0.72800858 -515.04742 0 366900 -515.04742 -515.04742 0.21447643 0.071000017 -0.33733798 0.90976724 -515.04742 0 367000 -515.04742 -515.04742 0.003971311 0.40536007 -0.46626392 0.072817779 -515.04742 0 367100 -515.04742 -515.04742 0.013432255 0.024059597 -0.013862546 0.030099714 -515.04742 0 367200 -515.04742 -515.04742 0.00026697918 -0.0026315034 0.0032684396 0.0001640014 -515.04742 0 367285 -515.04742 -515.04742 -2.373128e-08 -3.157738e-07 1.4431704e-07 1.0026292e-07 -515.04742 0 Loop time of 0.523952 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.047379364 -515.047424262 -515.047424262 Force two-norm initial, final = 0.162437 2.53234e-09 Force max component initial, final = 0.141025 5.73124e-10 Final line search alpha, max atom move = 1 5.73124e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 86.97 Neigh | 0.0079362 | 0.0079362 | 0.0079362 | 0.0 | 1.51 Comm | 0.014387 | 0.014387 | 0.014387 | 0.0 | 2.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.04528 | | | 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: 19510 ave 19510 max 19510 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 : 367285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367285 -515.07217 -515.07217 70.143969 173.1497 55.840387 -18.558176 -515.07217 0 367300 -515.07225 -515.07225 2.4857834 -14.25334 14.256854 7.4538368 -515.07225 0 367400 -515.07226 -515.07226 -0.35454453 0.23578611 -1.7194481 0.42002836 -515.07226 0 367500 -515.07226 -515.07226 0.98077216 1.153851 0.7449613 1.0435042 -515.07226 0 367600 -515.07226 -515.07226 -0.10856868 -0.10748438 -0.26855193 0.050330263 -515.07226 0 367700 -515.07226 -515.07226 -0.00016813977 -0.00062916546 -0.00018900314 0.00031374928 -515.07226 0 367798 -515.07226 -515.07226 -2.0588281e-06 -1.2189005e-05 -3.5293555e-06 9.5418766e-06 -515.07226 0 Loop time of 0.465951 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.072172111 -515.072257274 -515.072257274 Force two-norm initial, final = 0.152958 3.8849e-08 Force max component initial, final = 0.137447 9.67535e-09 Final line search alpha, max atom move = 1 9.67535e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40839 | 0.40839 | 0.40839 | 0.0 | 87.65 Neigh | 0.0042324 | 0.0042324 | 0.0042324 | 0.0 | 0.91 Comm | 0.012805 | 0.012805 | 0.012805 | 0.0 | 2.75 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.11 Other | | 0.03994 | | | 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: 19510 ave 19510 max 19510 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 : 367798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367798 -515.11099 -515.11099 -58.364889 70.315217 71.010746 -316.42063 -515.11099 0 367800 -515.11102 -515.11102 -96.380967 -132.59591 -133.2288 -23.318189 -515.11102 0 367900 -515.11158 -515.11158 -3.1038229 -6.7760941 -9.1467425 6.6113678 -515.11158 0 368000 -515.11158 -515.11158 2.7721012 0.84310552 4.8732242 2.599974 -515.11158 0 368100 -515.11159 -515.11159 -0.58964645 -1.4440911 2.1756734 -2.5005216 -515.11159 0 368200 -515.11159 -515.11159 -0.16631127 -0.76214745 0.36948229 -0.10626866 -515.11159 0 368282 -515.11159 -515.11159 -0.0081769934 -0.04561023 0.020053358 0.0010258921 -515.11159 0 Loop time of 0.460019 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 = -515.110991678 -515.111585937 -515.111585937 Force two-norm initial, final = 0.28238 4.12825e-05 Force max component initial, final = 0.25118 3.62017e-05 Final line search alpha, max atom move = 1 3.62017e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37861 | 0.37861 | 0.37861 | 0.0 | 82.30 Neigh | 0.029962 | 0.029962 | 0.029962 | 0.0 | 6.51 Comm | 0.013744 | 0.013744 | 0.013744 | 0.0 | 2.99 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.10 Other | | 0.03717 | | | 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 = 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 : 368282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368282 -515.16761 -515.16761 -251.30571 -147.35197 55.692922 -662.25809 -515.16761 0 368300 -515.16913 -515.16913 156.64727 165.39762 127.8935 176.6507 -515.16913 0 368400 -515.16948 -515.16948 -8.094672 -12.271468 -3.2145099 -8.7980383 -515.16948 0 368500 -515.16948 -515.16948 -0.0094525151 -1.3050072 2.0109705 -0.73432085 -515.16948 0 368600 -515.16948 -515.16948 -0.60977549 -0.3698835 0.78170106 -2.241144 -515.16948 0 368700 -515.16948 -515.16948 0.0038934325 0.0064397468 0.0085134126 -0.0032728618 -515.16948 0 368787 -515.16948 -515.16948 0.0052117428 -0.006626603 0.012236575 0.010025256 -515.16948 0 Loop time of 0.480567 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.167613557 -515.169481027 -515.169481027 Force two-norm initial, final = 0.565726 1.36574e-05 Force max component initial, final = 0.525652 9.70917e-06 Final line search alpha, max atom move = 1 9.70917e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39701 | 0.39701 | 0.39701 | 0.0 | 82.61 Neigh | 0.028758 | 0.028758 | 0.028758 | 0.0 | 5.98 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 3.07 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.03948 | | | 8.21 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 = 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 : 368787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368787 -515.24346 -515.24346 -315.44997 -75.268059 7.2081576 -878.29 -515.24346 0 368800 -515.24567 -515.24567 52.987679 288.09357 119.94906 -249.07959 -515.24567 0 368900 -515.24644 -515.24644 21.025948 31.620075 14.020435 17.437334 -515.24644 0 369000 -515.24645 -515.24645 0.20429984 0.085118115 0.36679481 0.1609866 -515.24645 0 369100 -515.24645 -515.24645 0.010928106 0.14878724 -0.1271819 0.011178983 -515.24645 0 369200 -515.24645 -515.24645 0.0011462361 0.00051403553 0.001073029 0.0018516437 -515.24645 0 369210 -515.24645 -515.24645 -0.014383549 -0.016471137 -0.02853775 0.0018582407 -515.24645 0 Loop time of 0.436427 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 = -515.24345662 -515.246448259 -515.246448259 Force two-norm initial, final = 0.730219 2.6233e-05 Force max component initial, final = 0.696928 2.26363e-05 Final line search alpha, max atom move = 1 2.26363e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34665 | 0.34665 | 0.34665 | 0.0 | 79.43 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 9.27 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03485 | | | 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 = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369210 -515.33341 -515.33341 -335.1648 61.568743 -60.811601 -1006.2515 -515.33341 0 369300 -515.33718 -515.33718 67.021856 34.989574 15.378603 150.69739 -515.33718 0 369400 -515.33724 -515.33724 -2.5465321 -0.22575074 -1.9400393 -5.4738062 -515.33724 0 369500 -515.33724 -515.33724 -2.4933804 -0.91585685 -3.9817031 -2.5825811 -515.33724 0 369600 -515.33724 -515.33724 -0.44167163 -0.28744614 -0.62789393 -0.40967483 -515.33724 0 369700 -515.33724 -515.33724 0.0042858022 0.019738164 0.021659819 -0.028540576 -515.33724 0 369800 -515.33724 -515.33724 0.10000578 0.20054267 0.048150941 0.051323743 -515.33724 0 369827 -515.33724 -515.33724 -0.022280768 -0.088817156 -0.044135108 0.06610996 -515.33724 0 Loop time of 0.59081 on 1 procs for 617 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333410563 -515.337244402 -515.337244402 Force two-norm initial, final = 0.835713 9.70856e-05 Force max component initial, final = 0.798197 7.04225e-05 Final line search alpha, max atom move = 1 7.04225e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 83.22 Neigh | 0.031551 | 0.031551 | 0.031551 | 0.0 | 5.34 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 2.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.04926 | | | 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 = 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 : 369827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369827 -515.43053 -515.43053 -336.99928 150.37967 -99.239199 -1062.1383 -515.43053 0 369900 -515.43474 -515.43474 20.780695 -41.733672 18.426695 85.64906 -515.43474 0 370000 -515.43484 -515.43484 0.58934554 3.0326148 1.4474081 -2.7119863 -515.43484 0 370100 -515.43485 -515.43485 -0.71513834 0.17568887 -2.9284124 0.60730851 -515.43485 0 370200 -515.43485 -515.43485 -0.051375553 -0.077856266 -0.049868824 -0.02640157 -515.43485 0 370300 -515.43485 -515.43485 -0.0083800094 -0.034378729 -0.02371715 0.032955851 -515.43485 0 370363 -515.43485 -515.43485 -0.0015435393 -0.015367433 0.0031636938 0.0075731217 -515.43485 0 Loop time of 0.532421 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 = -515.430528508 -515.434846232 -515.434846232 Force two-norm initial, final = 0.891473 1.41074e-05 Force max component initial, final = 0.842231 1.21797e-05 Final line search alpha, max atom move = 1 1.21797e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43119 | 0.43119 | 0.43119 | 0.0 | 80.99 Neigh | 0.0413 | 0.0413 | 0.0413 | 0.0 | 7.76 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 3.05 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04312 | | | 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 = 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 : 370363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370363 -515.52965 -515.52965 -413.09543 20.415234 -147.44162 -1112.2599 -515.52965 0 370400 -515.53408 -515.53408 17.977155 154.91068 -49.450875 -51.528343 -515.53408 0 370500 -515.53447 -515.53447 -3.9000311 9.6361028 9.8766434 -31.21284 -515.53447 0 370600 -515.53448 -515.53448 7.4814874 8.3061811 13.552344 0.58593737 -515.53448 0 370700 -515.53449 -515.53449 -1.8055306 2.7355792 -1.2729929 -6.8791782 -515.53449 0 370800 -515.53449 -515.53449 -0.0090035113 0.69877986 0.36614962 -1.09194 -515.53449 0 370900 -515.53449 -515.53449 0.018646204 0.009258509 0.011366865 0.035313239 -515.53449 0 371000 -515.53449 -515.53449 -2.5278083e-05 -2.3128408e-05 -2.7810182e-05 -2.489566e-05 -515.53449 0 371057 -515.53449 -515.53449 7.7008117e-07 6.1624274e-07 2.320223e-06 -6.2622223e-07 -515.53449 0 Loop time of 0.663769 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529647598 -515.534488136 -515.534488136 Force two-norm initial, final = 0.930887 6.88433e-09 Force max component initial, final = 0.881665 1.83853e-09 Final line search alpha, max atom move = 1 1.83853e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53045 | 0.53045 | 0.53045 | 0.0 | 79.91 Neigh | 0.061226 | 0.061226 | 0.061226 | 0.0 | 9.22 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.05072 | | | 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 = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371057 -515.62835 -515.62835 -435.58941 -63.511382 -161.08964 -1082.1672 -515.62835 0 371100 -515.63275 -515.63275 18.04839 47.284046 -45.88807 52.749194 -515.63275 0 371200 -515.63298 -515.63298 -1.528329 7.7257736 1.5468189 -13.857579 -515.63298 0 371300 -515.63299 -515.63299 -0.45059642 -0.38273227 -0.66129919 -0.30775779 -515.63299 0 371400 -515.63299 -515.63299 0.18329646 0.26965589 0.20955814 0.070675362 -515.63299 0 371500 -515.63299 -515.63299 -0.3201366 -0.27737786 -0.25688207 -0.42614986 -515.63299 0 371562 -515.63299 -515.63299 0.0087901849 0.0029364908 0.01099396 0.012440104 -515.63299 0 Loop time of 0.478337 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628346349 -515.632987165 -515.632987165 Force two-norm initial, final = 0.910561 2.05281e-05 Force max component initial, final = 0.857469 9.85759e-06 Final line search alpha, max atom move = 1 9.85759e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39561 | 0.39561 | 0.39561 | 0.0 | 82.71 Neigh | 0.029896 | 0.029896 | 0.029896 | 0.0 | 6.25 Comm | 0.014318 | 0.014318 | 0.014318 | 0.0 | 2.99 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.03793 | | | 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 = 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 : 371562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371562 -515.71925 -515.71925 -426.56243 -51.147846 -113.68896 -1114.8505 -515.71925 0 371600 -515.72329 -515.72329 -69.288553 89.173639 -222.96986 -74.06944 -515.72329 0 371700 -515.72377 -515.72377 -20.582697 -36.768392 -2.4418697 -22.53783 -515.72377 0 371800 -515.72378 -515.72378 0.23394788 0.19656655 0.28595705 0.21932005 -515.72378 0 371900 -515.72378 -515.72378 0.23888686 0.32291271 0.16165991 0.23208795 -515.72378 0 371976 -515.72378 -515.72378 -0.058489899 -0.12279432 -0.014677306 -0.037998065 -515.72378 0 Loop time of 0.430838 on 1 procs for 414 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719247058 -515.723779077 -515.723779077 Force two-norm initial, final = 0.923784 0.000122005 Force max component initial, final = 0.883015 9.7208e-05 Final line search alpha, max atom move = 1 9.7208e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34216 | 0.34216 | 0.34216 | 0.0 | 79.42 Neigh | 0.03989 | 0.03989 | 0.03989 | 0.0 | 9.26 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.17 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.03461 | | | 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 = 92 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 : 371976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371976 -515.7961 -515.7961 -406.58312 -53.578566 -46.48477 -1119.686 -515.7961 0 372000 -515.79932 -515.79932 -112.15141 -42.846094 12.799826 -306.40797 -515.79932 0 372100 -515.80007 -515.80007 -5.244162 -5.3135877 -4.1454938 -6.2734047 -515.80007 0 372200 -515.80008 -515.80008 -0.3168184 1.2784753 -1.443876 -0.78505452 -515.80008 0 372300 -515.80008 -515.80008 -0.017339902 -0.039078547 -0.012596346 -0.00034481372 -515.80008 0 372307 -515.80008 -515.80008 0.010054119 0.020539949 0.018609781 -0.0089873716 -515.80008 0 Loop time of 0.337165 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796101291 -515.800076675 -515.800076675 Force two-norm initial, final = 0.91424 6.14155e-05 Force max component initial, final = 0.886479 1.62536e-05 Final line search alpha, max atom move = 1 1.62536e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26138 | 0.26138 | 0.26138 | 0.0 | 77.52 Neigh | 0.038448 | 0.038448 | 0.038448 | 0.0 | 11.40 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 3.25 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.09 Other | | 0.02602 | | | 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: 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 = 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 : 372307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372307 -515.85018 -515.85018 -307.31009 -77.260353 13.696395 -858.36631 -515.85018 0 372400 -515.85199 -515.85199 -51.712155 -51.665027 -109.92657 6.4551361 -515.85199 0 372500 -515.85204 -515.85204 2.6279205 4.4281387 -5.0277661 8.4833891 -515.85204 0 372600 -515.85204 -515.85204 -0.74917047 -0.49894054 -1.0621059 -0.68646497 -515.85204 0 372700 -515.85204 -515.85204 -0.065859456 0.035240754 -0.15573034 -0.077088786 -515.85204 0 372800 -515.85204 -515.85204 -0.28821761 -0.22538763 -0.35419321 -0.28507198 -515.85204 0 372843 -515.85204 -515.85204 0.0014470492 0.0019464169 0.001866952 0.00052777878 -515.85204 0 Loop time of 0.541852 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850179869 -515.852042061 -515.852042061 Force two-norm initial, final = 0.698478 3.49446e-06 Force max component initial, final = 0.679316 1.53991e-06 Final line search alpha, max atom move = 1 1.53991e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43421 | 0.43421 | 0.43421 | 0.0 | 80.13 Neigh | 0.046285 | 0.046285 | 0.046285 | 0.0 | 8.54 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 3.13 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04379 | | | 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: 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 = 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 : 372843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372843 -515.8709 -515.8709 -156.74574 -117.45391 92.470339 -445.25364 -515.8709 0 372900 -515.8713 -515.8713 8.4930486 -10.285327 17.353151 18.411321 -515.8713 0 373000 -515.87132 -515.87132 0.090074959 -0.11772065 -0.16816349 0.55610902 -515.87132 0 373100 -515.87132 -515.87132 0.083986643 0.23654604 0.31601492 -0.30060103 -515.87132 0 373200 -515.87132 -515.87132 -0.0041343238 0.010278447 -0.044064418 0.021382999 -515.87132 0 373300 -515.87132 -515.87132 1.3921531e-05 -0.00053536652 0.00068222777 -0.00010509666 -515.87132 0 373354 -515.87132 -515.87132 4.8989876e-06 -1.3564416e-05 5.262301e-05 -2.4361631e-05 -515.87132 0 Loop time of 0.511613 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870900073 -515.871321625 -515.871321625 Force two-norm initial, final = 0.377156 2.59778e-07 Force max component initial, final = 0.352289 4.52877e-08 Final line search alpha, max atom move = 1 4.52877e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42782 | 0.42782 | 0.42782 | 0.0 | 83.62 Neigh | 0.024305 | 0.024305 | 0.024305 | 0.0 | 4.75 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 2.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.04377 | | | 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: 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 = 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 : 373354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373354 -515.85471 -515.85471 -18.789529 -185.58705 157.61714 -28.39868 -515.85471 0 373400 -515.85475 -515.85475 -0.89209167 0.68123495 -1.0551548 -2.3023552 -515.85475 0 373500 -515.85475 -515.85475 0.018551911 0.0062291588 0.030081388 0.019345185 -515.85475 0 373600 -515.85475 -515.85475 -0.0073910623 -0.0010684119 -0.032576052 0.011471278 -515.85475 0 373678 -515.85475 -515.85475 -0.0042314219 -0.0013369004 -0.0054934185 -0.0058639469 -515.85475 0 Loop time of 0.293022 on 1 procs for 324 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854710238 -515.854748545 -515.854748545 Force two-norm initial, final = 0.196446 6.4891e-06 Force max component initial, final = 0.14682 4.63903e-06 Final line search alpha, max atom move = 1 4.63903e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25786 | 0.25786 | 0.25786 | 0.0 | 88.00 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.52 Comm | 0.0079062 | 0.0079062 | 0.0079062 | 0.0 | 2.70 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.10 Other | | 0.02538 | | | 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: 19510 ave 19510 max 19510 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373678 -515.80444 -515.80444 109.46371 -237.26547 211.26947 354.38713 -515.80444 0 373700 -515.80497 -515.80497 -3.6066789 27.356956 -27.723469 -10.453524 -515.80497 0 373800 -515.80505 -515.80505 -1.5620346 -2.9959271 -2.3239814 0.63380475 -515.80505 0 373900 -515.80505 -515.80505 0.052874731 -0.078982371 0.07035809 0.16724847 -515.80505 0 373962 -515.80505 -515.80505 0.031638796 0.023293328 0.039120379 0.032502681 -515.80505 0 Loop time of 0.279001 on 1 procs for 284 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 = -515.804435291 -515.805049652 -515.805049652 Force two-norm initial, final = 0.393121 4.63201e-05 Force max component initial, final = 0.280358 3.09483e-05 Final line search alpha, max atom move = 1 3.09483e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22803 | 0.22803 | 0.22803 | 0.0 | 81.73 Neigh | 0.019558 | 0.019558 | 0.019558 | 0.0 | 7.01 Comm | 0.0085101 | 0.0085101 | 0.0085101 | 0.0 | 3.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.10 Other | | 0.02258 | | | 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: 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 : 373962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373962 -515.72876 -515.72876 190.43925 -281.99886 198.34031 654.9763 -515.72876 0 374000 -515.73031 -515.73031 -18.593626 4.5556507 -56.312158 -4.0243704 -515.73031 0 374100 -515.73043 -515.73043 3.4128371 8.4390047 0.55944208 1.2400645 -515.73043 0 374200 -515.73043 -515.73043 -3.0247512 1.0676135 -3.0008291 -7.1410378 -515.73043 0 374300 -515.73043 -515.73043 -0.84593305 -2.2525342 0.44674538 -0.73201035 -515.73043 0 374400 -515.73043 -515.73043 -0.99318881 -1.5895157 -0.89389367 -0.4961571 -515.73043 0 374500 -515.73043 -515.73043 -0.33168891 -0.351342 -0.18022015 -0.46350458 -515.73043 0 374600 -515.73043 -515.73043 -0.28576431 -0.25996792 -0.19093679 -0.40638823 -515.73043 0 374700 -515.73043 -515.73043 -0.07516852 -0.12456759 -0.04748291 -0.053455063 -515.73043 0 374767 -515.73043 -515.73043 1.0117661e-05 0.00014796535 -7.0375759e-05 -4.723661e-05 -515.73043 0 Loop time of 0.733341 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728762691 -515.730431249 -515.730431249 Force two-norm initial, final = 0.611698 4.12739e-07 Force max component initial, final = 0.518206 1.1711e-07 Final line search alpha, max atom move = 1 1.1711e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62679 | 0.62679 | 0.62679 | 0.0 | 85.47 Neigh | 0.023395 | 0.023395 | 0.023395 | 0.0 | 3.19 Comm | 0.021058 | 0.021058 | 0.021058 | 0.0 | 2.87 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.06115 | | | 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: 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 = 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 : 374767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374767 -515.64046 -515.64046 268.64116 -246.25239 165.7225 886.45338 -515.64046 0 374800 -515.64288 -515.64288 -110.72465 -166.56991 -76.542848 -89.061192 -515.64288 0 374900 -515.64317 -515.64317 -1.696506 -4.0896957 -5.861913 4.8620906 -515.64317 0 375000 -515.64317 -515.64317 0.59351982 2.1057178 0.43095671 -0.7561151 -515.64317 0 375100 -515.64317 -515.64317 0.15574635 -0.11718425 0.58534668 -0.00092337699 -515.64317 0 375150 -515.64317 -515.64317 0.015798216 -0.079656512 0.040078481 0.08697268 -515.64317 0 Loop time of 0.368259 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.640456689 -515.643171691 -515.643171691 Force two-norm initial, final = 0.77204 0.000112065 Force max component initial, final = 0.701472 6.88154e-05 Final line search alpha, max atom move = 1 6.88154e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29622 | 0.29622 | 0.29622 | 0.0 | 80.44 Neigh | 0.031215 | 0.031215 | 0.031215 | 0.0 | 8.48 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.10 Other | | 0.02892 | | | 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: 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 = 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 : 375150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375150 -515.55223 -515.55223 336.3714 -158.44836 141.65301 1025.9095 -515.55223 0 375200 -515.55571 -515.55571 -22.015882 -27.691256 -20.525464 -17.830926 -515.55571 0 375300 -515.55594 -515.55594 3.316222 7.2193677 1.0006167 1.7286815 -515.55594 0 375400 -515.55594 -515.55594 1.1802314 2.1760889 2.2526847 -0.88807946 -515.55594 0 375500 -515.55594 -515.55594 -0.1917897 0.46160105 0.24237681 -1.2793469 -515.55594 0 375599 -515.55594 -515.55594 -0.022321233 -0.02338014 -0.026611523 -0.016972035 -515.55594 0 Loop time of 0.474781 on 1 procs for 449 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552234028 -515.55593775 -515.55593775 Force two-norm initial, final = 0.864759 3.94047e-05 Force max component initial, final = 0.812025 2.10705e-05 Final line search alpha, max atom move = 1 2.10705e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39132 | 0.39132 | 0.39132 | 0.0 | 82.42 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 5.89 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 3.01 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.11 Other | | 0.0406 | | | 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: 19510 ave 19510 max 19510 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 : 375599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375599 -515.47278 -515.47278 312.71615 -190.50621 101.69735 1026.9573 -515.47278 0 375600 -515.47294 -515.47294 -271.18632 -359.35956 -275.1833 -179.0161 -515.47294 0 375700 -515.47614 -515.47614 -8.2891399 -6.536971 -36.092415 17.761966 -515.47614 0 375800 -515.47618 -515.47618 1.5073192 -1.6534347 5.3197352 0.85565696 -515.47618 0 375900 -515.47618 -515.47618 -1.7320763 -1.5608096 -1.689416 -1.9460033 -515.47618 0 376000 -515.47618 -515.47618 0.080216263 0.31364445 0.041308569 -0.11430423 -515.47618 0 376100 -515.47618 -515.47618 0.052265799 0.044715768 0.088546148 0.023535481 -515.47618 0 376109 -515.47618 -515.47618 -0.080917912 -0.054213288 -0.11682137 -0.071719077 -515.47618 0 Loop time of 0.532261 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472782289 -515.476182326 -515.476182326 Force two-norm initial, final = 0.863595 0.000125523 Force max component initial, final = 0.813148 9.25282e-05 Final line search alpha, max atom move = 1 9.25282e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42065 | 0.42065 | 0.42065 | 0.0 | 79.03 Neigh | 0.050771 | 0.050771 | 0.050771 | 0.0 | 9.54 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 3.22 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.04307 | | | 8.09 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 = 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 : 376109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376109 -515.40364 -515.40364 291.85673 -132.85145 62.904245 945.5174 -515.40364 0 376200 -515.40642 -515.40642 -0.060890345 -0.87899223 -27.168956 27.865278 -515.40642 0 376300 -515.40646 -515.40646 -0.3884993 -3.2342023 -3.958632 6.0273364 -515.40646 0 376400 -515.40646 -515.40646 -0.5023709 -0.54389933 -0.55468974 -0.40852363 -515.40646 0 376500 -515.40646 -515.40646 0.24445584 0.060027946 0.17832715 0.49501241 -515.40646 0 376600 -515.40646 -515.40646 -0.0048000487 -0.0091685736 -0.0040745579 -0.0011570145 -515.40646 0 376620 -515.40646 -515.40646 0.0018563017 0.0041526336 0.0025994711 -0.0011831997 -515.40646 0 Loop time of 0.537226 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403644495 -515.406461591 -515.406461591 Force two-norm initial, final = 0.787899 7.62547e-06 Force max component initial, final = 0.748894 3.29021e-06 Final line search alpha, max atom move = 1 3.29021e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 78.11 Neigh | 0.056923 | 0.056923 | 0.056923 | 0.0 | 10.60 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.21 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04279 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 121 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376620 -515.3493 -515.3493 332.72696 98.407418 54.87374 844.89972 -515.3493 0 376700 -515.3515 -515.3515 -12.43257 29.152077 -30.223201 -36.226587 -515.3515 0 376800 -515.35155 -515.35155 2.3454658 4.4664917 1.5415966 1.0283091 -515.35155 0 376900 -515.35155 -515.35155 -0.44254727 -0.85668828 -0.23296989 -0.23798365 -515.35155 0 377000 -515.35156 -515.35156 -0.1745755 -0.43218221 -0.49223466 0.40069037 -515.35156 0 377100 -515.35156 -515.35156 -0.027857262 0.021005961 0.00098439423 -0.10556214 -515.35156 0 377200 -515.35156 -515.35156 -0.038911201 0.01773295 -0.047028349 -0.087438205 -515.35156 0 377300 -515.35156 -515.35156 -0.013483827 -0.02388388 -0.0071629884 -0.0094046116 -515.35156 0 377370 -515.35156 -515.35156 2.1755901e-05 0.00018548008 -4.5968131e-05 -7.4244242e-05 -515.35156 0 Loop time of 0.731922 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.349298813 -515.351555061 -515.351555061 Force two-norm initial, final = 0.703071 1.58445e-06 Force max component initial, final = 0.669388 3.76236e-07 Final line search alpha, max atom move = 1 3.76236e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60979 | 0.60979 | 0.60979 | 0.0 | 83.31 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 5.19 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 2.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06169 | | | 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: 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 = 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 : 377370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377370 -515.31275 -515.31275 287.87856 128.67186 42.233514 692.73032 -515.31275 0 377400 -515.31408 -515.31408 -0.43467223 -1.1326991 -8.5952104 8.4238929 -515.31408 0 377500 -515.31422 -515.31422 -0.58829268 -0.54877424 0.55417515 -1.770279 -515.31422 0 377600 -515.31422 -515.31422 2.1525639 1.5485823 2.2590035 2.6501058 -515.31422 0 377700 -515.31422 -515.31422 -0.00063863581 0.0032071441 -0.0026376591 -0.0024853925 -515.31422 0 377800 -515.31422 -515.31422 3.8762744e-08 3.7134329e-06 6.9731123e-07 -4.2944559e-06 -515.31422 0 377844 -515.31422 -515.31422 4.485704e-07 9.5004861e-07 6.5074796e-07 -2.5508536e-07 -515.31422 0 Loop time of 0.508409 on 1 procs for 474 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 = -515.31274849 -515.314218115 -515.314218115 Force two-norm initial, final = 0.580336 1.44545e-09 Force max component initial, final = 0.548987 7.53057e-10 Final line search alpha, max atom move = 1 7.53057e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39236 | 0.39236 | 0.39236 | 0.0 | 77.17 Neigh | 0.05447 | 0.05447 | 0.05447 | 0.0 | 10.71 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 3.85 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.04147 | | | 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: 19510 ave 19510 max 19510 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 : 377844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377844 -515.29055 -515.29055 149.28647 -85.662115 26.609446 506.91208 -515.29055 0 377900 -515.2912 -515.2912 -19.340437 -51.285881 22.318219 -29.053649 -515.2912 0 378000 -515.29123 -515.29123 -0.060777693 0.76970503 0.38723867 -1.3392768 -515.29123 0 378100 -515.29123 -515.29123 1.5633478 0.95737716 1.6955826 2.0370837 -515.29123 0 378200 -515.29123 -515.29123 0.015720098 0.4324801 -0.026012925 -0.35930688 -515.29123 0 378300 -515.29123 -515.29123 -0.0055135398 -0.0037071548 -0.0045417696 -0.0082916949 -515.29123 0 378366 -515.29123 -515.29123 -0.00020673082 -0.0030310002 0.0022962031 0.00011460468 -515.29123 0 Loop time of 0.475415 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 = -515.290554283 -515.291229786 -515.291229786 Force two-norm initial, final = 0.41916 3.02954e-06 Force max component initial, final = 0.401823 2.40307e-06 Final line search alpha, max atom move = 1 2.40307e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40308 | 0.40308 | 0.40308 | 0.0 | 84.79 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 3.69 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 2.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.0406 | | | 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: 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 : 378366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378366 -515.28004 -515.28004 124.96146 -39.778032 17.514598 397.14783 -515.28004 0 378400 -515.28032 -515.28032 -26.597734 17.538884 -79.898349 -17.433738 -515.28032 0 378500 -515.28037 -515.28037 1.8385095 1.0536988 1.7485144 2.7133151 -515.28037 0 378600 -515.28037 -515.28037 1.3378628 0.73810182 1.8441725 1.4313142 -515.28037 0 378700 -515.28037 -515.28037 -0.085050139 -0.19546736 0.26802948 -0.32771253 -515.28037 0 378769 -515.28037 -515.28037 -0.010257711 -0.036534984 -0.027948525 0.033710375 -515.28037 0 Loop time of 0.380492 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280038484 -515.28036964 -515.28036964 Force two-norm initial, final = 0.321788 5.4498e-05 Force max component initial, final = 0.314859 2.8969e-05 Final line search alpha, max atom move = 1 2.8969e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32044 | 0.32044 | 0.32044 | 0.0 | 84.22 Neigh | 0.01607 | 0.01607 | 0.01607 | 0.0 | 4.22 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 3.13 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.10 Other | | 0.03163 | | | 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: 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 = 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 : 378769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378769 -515.28186 -515.28186 116.01636 49.380258 8.9866485 289.68218 -515.28186 0 378800 -515.28197 -515.28197 9.1104856 -0.35369262 -1.6092105 29.29436 -515.28197 0 378900 -515.28199 -515.28199 -0.18127046 0.44695309 -0.69787201 -0.29289246 -515.28199 0 379000 -515.28199 -515.28199 -0.083033514 -0.47172552 0.12052706 0.10209792 -515.28199 0 379100 -515.28199 -515.28199 -0.024257522 -0.058146768 0.046609023 -0.061234819 -515.28199 0 379169 -515.28199 -515.28199 -0.012295374 -0.027036001 -0.040674778 0.030824655 -515.28199 0 Loop time of 0.355038 on 1 procs for 400 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281863807 -515.281990568 -515.281990568 Force two-norm initial, final = 0.23451 5.86703e-05 Force max component initial, final = 0.229687 3.22546e-05 Final line search alpha, max atom move = 1 3.22546e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30112 | 0.30112 | 0.30112 | 0.0 | 84.81 Neigh | 0.013642 | 0.013642 | 0.013642 | 0.0 | 3.84 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.10 Other | | 0.02948 | | | 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 = 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 : 379169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379169 -515.2959 -515.2959 100.39908 135.30958 1.7520488 164.13562 -515.2959 0 379200 -515.29595 -515.29595 15.79189 0.34495287 20.021724 27.008994 -515.29595 0 379300 -515.29595 -515.29595 1.1680429 -0.090709557 1.5107812 2.0840572 -515.29595 0 379400 -515.29595 -515.29595 0.1086277 0.17675705 0.14862632 0.00049973306 -515.29595 0 379494 -515.29595 -515.29595 0.033346551 0.061364012 -0.035811548 0.07448719 -515.29595 0 Loop time of 0.29751 on 1 procs for 325 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 = -515.295904651 -515.295954509 -515.295954509 Force two-norm initial, final = 0.17157 8.30704e-05 Force max component initial, final = 0.130154 5.90664e-05 Final line search alpha, max atom move = 1 5.90664e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25242 | 0.25242 | 0.25242 | 0.0 | 84.84 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 3.71 Comm | 0.0086968 | 0.0086968 | 0.0086968 | 0.0 | 2.92 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.10 Other | | 0.02501 | | | 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 = 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 : 379494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379494 -515.32155 -515.32155 48.639365 159.21469 -4.2913396 -9.0052537 -515.32155 0 379500 -515.32168 -515.32168 38.693875 70.112179 -9.6653258 55.63477 -515.32168 0 379600 -515.3217 -515.3217 -0.14342568 0.36696504 -1.5748519 0.77760982 -515.3217 0 379700 -515.3217 -515.3217 -0.39877016 -0.73703321 -0.25252806 -0.2067492 -515.3217 0 379800 -515.3217 -515.3217 0.14029766 0.13257216 0.2591642 0.029156635 -515.3217 0 379900 -515.3217 -515.3217 0.0052220784 0.0052826312 0.006670686 0.003712918 -515.3217 0 380000 -515.3217 -515.3217 -7.7339139e-07 -6.5057667e-06 -4.1105369e-08 4.2266979e-06 -515.3217 0 380022 -515.3217 -515.3217 -1.5718756e-05 -6.8620729e-06 -2.700683e-05 -1.3287366e-05 -515.3217 0 Loop time of 0.464254 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 = -515.321549139 -515.321698419 -515.321698419 Force two-norm initial, final = 0.143251 2.46863e-08 Force max component initial, final = 0.12626 2.14174e-08 Final line search alpha, max atom move = 1 2.14174e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40748 | 0.40748 | 0.40748 | 0.0 | 87.77 Neigh | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.50 Comm | 0.01296 | 0.01296 | 0.01296 | 0.0 | 2.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.11 Other | | 0.0409 | | | 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: 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 : 380022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380022 -515.36065 -515.36065 -124.0188 -63.539792 -13.633303 -294.88331 -515.36065 0 380100 -515.36136 -515.36136 7.4028613 11.429229 6.3470578 4.4322974 -515.36136 0 380200 -515.36137 -515.36137 -1.5833179 -2.5161605 -1.6260332 -0.60775999 -515.36137 0 380300 -515.36137 -515.36137 -0.57186747 -0.17222267 -0.030136032 -1.5132437 -515.36137 0 380400 -515.36137 -515.36137 -1.2298521 0.10045121 -1.3577439 -2.4322636 -515.36137 0 380500 -515.36137 -515.36137 -0.036484983 -0.046389436 -0.032505731 -0.030559783 -515.36137 0 380541 -515.36137 -515.36137 0.00033636459 -0.0022110839 -0.00049350564 0.0037136834 -515.36137 0 Loop time of 0.477396 on 1 procs for 519 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 = -515.36064775 -515.361368558 -515.361368558 Force two-norm initial, final = 0.269696 4.5952e-06 Force max component initial, final = 0.233848 2.94498e-06 Final line search alpha, max atom move = 1 2.94498e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39916 | 0.39916 | 0.39916 | 0.0 | 83.61 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 4.91 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 2.96 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.04006 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 380541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380541 -515.41602 -515.41602 -201.96535 -64.563213 -12.991924 -528.3409 -515.41602 0 380600 -515.41741 -515.41741 3.9784037 2.5025849 5.3657833 4.066843 -515.41741 0 380700 -515.41746 -515.41746 -1.9210361 -3.2877746 -3.3342153 0.85888172 -515.41746 0 380800 -515.41746 -515.41746 -0.41823476 -1.6749777 0.18719986 0.23307355 -515.41746 0 380900 -515.41746 -515.41746 0.0026492875 -0.2680924 -0.15924541 0.43528567 -515.41746 0 381000 -515.41746 -515.41746 -0.01941228 -0.015585811 -0.0075658464 -0.035085183 -515.41746 0 381081 -515.41746 -515.41746 -0.0022743147 -0.0021201957 -0.0051427807 0.00044003236 -515.41746 0 Loop time of 0.466051 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.41601668 -515.417458592 -515.417458592 Force two-norm initial, final = 0.452681 4.55159e-06 Force max component initial, final = 0.418926 4.07677e-06 Final line search alpha, max atom move = 1 4.07677e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3978 | 0.3978 | 0.3978 | 0.0 | 85.36 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 3.21 Comm | 0.013485 | 0.013485 | 0.013485 | 0.0 | 2.89 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03926 | | | 8.42 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: 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 = 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 : 381081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381081 -515.48457 -515.48457 -181.69277 126.1846 -4.128847 -667.13406 -515.48457 0 381100 -515.48619 -515.48619 -103.29196 -131.68146 -97.524069 -80.670338 -515.48619 0 381200 -515.48645 -515.48645 -6.3924104 -12.757386 -5.9587216 -0.46112391 -515.48645 0 381300 -515.48646 -515.48646 1.003916 1.2940645 -0.28144918 1.9991327 -515.48646 0 381400 -515.48646 -515.48646 0.2764837 0.14049101 0.45309932 0.23586076 -515.48646 0 381500 -515.48646 -515.48646 -0.07428357 0.19918458 -0.072180122 -0.34985516 -515.48646 0 381600 -515.48646 -515.48646 -0.00045069639 -8.9958542e-05 -0.00015227985 -0.0011098508 -515.48646 0 381700 -515.48646 -515.48646 -3.0966641e-05 -2.2033841e-05 3.078987e-06 -7.3945069e-05 -515.48646 0 381800 -515.48646 -515.48646 -4.0298383e-08 -6.3142245e-08 -3.6274678e-08 -2.1478227e-08 -515.48646 0 381863 -515.48646 -515.48646 1.4984386e-07 1.3229544e-08 2.7378232e-07 1.6251972e-07 -515.48646 0 Loop time of 0.721473 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484570304 -515.486457573 -515.486457573 Force two-norm initial, final = 0.567463 2.56132e-10 Force max component initial, final = 0.528868 2.16993e-10 Final line search alpha, max atom move = 1 2.16993e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61264 | 0.61264 | 0.61264 | 0.0 | 84.92 Neigh | 0.025595 | 0.025595 | 0.025595 | 0.0 | 3.55 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 2.90 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.11 Other | | 0.0614 | | | 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: 19510 ave 19510 max 19510 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 : 381863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381863 -515.56059 -515.56059 -211.58392 169.58294 -27.773079 -776.56162 -515.56059 0 381900 -515.56279 -515.56279 22.261786 75.155246 13.951866 -22.321755 -515.56279 0 382000 -515.56295 -515.56295 5.5205274 -4.2828812 13.599596 7.2448677 -515.56295 0 382100 -515.56296 -515.56296 0.69609177 0.68060939 -0.38698056 1.7946465 -515.56296 0 382200 -515.56296 -515.56296 0.56395819 -0.87128932 1.7676396 0.79552432 -515.56296 0 382300 -515.56296 -515.56296 -0.68442226 -0.63061347 -0.42276202 -0.99989129 -515.56296 0 382400 -515.56296 -515.56296 -0.0051607803 -0.0026876735 -0.0075165898 -0.0052780777 -515.56296 0 382500 -515.56296 -515.56296 -6.9236387e-05 -0.00012459651 -2.218704e-06 -8.0893946e-05 -515.56296 0 382600 -515.56296 -515.56296 -3.2063521e-07 -1.8431765e-07 3.3129711e-07 -1.1088851e-06 -515.56296 0 382660 -515.56296 -515.56296 -5.9683031e-08 -4.6135319e-08 -7.3326341e-08 -5.9587433e-08 -515.56296 0 Loop time of 0.760464 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 = -515.560591681 -515.562959214 -515.562959214 Force two-norm initial, final = 0.659912 8.62783e-11 Force max component initial, final = 0.615493 5.8104e-11 Final line search alpha, max atom move = 1 5.8104e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63842 | 0.63842 | 0.63842 | 0.0 | 83.95 Neigh | 0.033622 | 0.033622 | 0.033622 | 0.0 | 4.42 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 2.96 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06502 | | | 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 = 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 : 382660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382660 -515.64146 -515.64146 -287.42089 68.136884 -93.009602 -837.38996 -515.64146 0 382700 -515.64393 -515.64393 4.355907 -3.7715712 -22.449221 39.288513 -515.64393 0 382800 -515.64418 -515.64418 1.6865347 8.5414836 -5.5586937 2.0768141 -515.64418 0 382900 -515.64418 -515.64418 3.0850477 7.6832593 0.92917993 0.6427037 -515.64418 0 383000 -515.64418 -515.64418 0.27543077 0.24939614 -1.292805 1.8697011 -515.64418 0 383100 -515.64418 -515.64418 -0.064673963 0.20682296 -0.24932887 -0.15151598 -515.64418 0 383196 -515.64418 -515.64418 -0.0080978255 0.0088562451 0.018830587 -0.051980308 -515.64418 0 Loop time of 0.497655 on 1 procs for 536 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 = -515.641460647 -515.644183655 -515.644183655 Force two-norm initial, final = 0.701586 4.77927e-05 Force max component initial, final = 0.66355 4.1192e-05 Final line search alpha, max atom move = 1 4.1192e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40466 | 0.40466 | 0.40466 | 0.0 | 81.31 Neigh | 0.037052 | 0.037052 | 0.037052 | 0.0 | 7.45 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04014 | | | 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 = 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 : 383196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383196 -515.72098 -515.72098 -265.09325 106.12894 -144.43717 -756.97153 -515.72098 0 383200 -515.72211 -515.72211 -743.99832 -985.80013 -230.30679 -1015.888 -515.72211 0 383300 -515.72322 -515.72322 -2.1882593 -6.4186563 2.501493 -2.6476146 -515.72322 0 383400 -515.72323 -515.72323 -0.47287356 0.32760723 -1.3678497 -0.37837823 -515.72323 0 383500 -515.72323 -515.72323 -0.77504675 -0.10697248 -1.2480393 -0.97012849 -515.72323 0 383600 -515.72323 -515.72323 -0.0043981704 -0.026073953 0.0097095526 0.0031698894 -515.72323 0 383662 -515.72323 -515.72323 -0.00014820854 0.0013294709 -0.003800309 0.0020262125 -515.72323 0 Loop time of 0.441997 on 1 procs for 466 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 = -515.720977293 -515.723231728 -515.723231728 Force two-norm initial, final = 0.645741 4.29011e-06 Force max component initial, final = 0.599658 3.00995e-06 Final line search alpha, max atom move = 1 3.00995e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35832 | 0.35832 | 0.35832 | 0.0 | 81.07 Neigh | 0.033238 | 0.033238 | 0.033238 | 0.0 | 7.52 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 3.12 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.03613 | | | 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 = 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 : 383662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383662 -515.78742 -515.78742 -236.48047 120.29679 -185.75252 -643.98568 -515.78742 0 383700 -515.78889 -515.78889 33.36035 50.582812 77.819333 -28.321096 -515.78889 0 383800 -515.78902 -515.78902 1.3825726 -7.2528332 -9.7931892 21.19374 -515.78902 0 383900 -515.78902 -515.78902 -1.5123543 -2.0540718 -3.2573571 0.77436591 -515.78902 0 384000 -515.78902 -515.78902 -0.10296923 -0.22319516 -0.018261021 -0.067451516 -515.78902 0 384100 -515.78902 -515.78902 -0.047652514 -0.017315464 -0.11216287 -0.013479211 -515.78902 0 384200 -515.78902 -515.78902 0.00082384355 0.00097445513 0.0011177709 0.00037930457 -515.78902 0 384300 -515.78902 -515.78902 5.1657701e-07 6.5758189e-06 4.8945086e-05 -5.3971174e-05 -515.78902 0 384400 -515.78902 -515.78902 6.0399866e-08 7.8345824e-08 8.7838866e-08 1.5014909e-08 -515.78902 0 384442 -515.78902 -515.78902 -1.9177642e-08 -5.8644829e-08 -7.8452418e-09 8.957146e-09 -515.78902 0 Loop time of 0.700642 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787416264 -515.789022117 -515.789022117 Force two-norm initial, final = 0.562289 4.98216e-11 Force max component initial, final = 0.510029 4.64297e-11 Final line search alpha, max atom move = 1 4.64297e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 84.38 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 4.09 Comm | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.11 Other | | 0.05896 | | | 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: 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 = 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 : 384442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384442 -515.83168 -515.83168 -239.19201 77.067038 -169.56623 -625.07683 -515.83168 0 384500 -515.83283 -515.83283 64.520926 73.276304 77.286384 43.000091 -515.83283 0 384600 -515.83288 -515.83288 -0.20472241 -0.63747186 0.31552758 -0.29222295 -515.83288 0 384687 -515.83288 -515.83288 -0.086049053 -0.17104367 -0.10659314 0.019489658 -515.83288 0 Loop time of 0.237293 on 1 procs for 245 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 = -515.831679248 -515.832876752 -515.832876752 Force two-norm initial, final = 0.529308 0.000164284 Force max component initial, final = 0.494948 0.000135387 Final line search alpha, max atom move = 1 0.000135387 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18821 | 0.18821 | 0.18821 | 0.0 | 79.31 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 9.20 Comm | 0.0078285 | 0.0078285 | 0.0078285 | 0.0 | 3.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.01914 | | | 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 = 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 : 384687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384687 -515.84855 -515.84855 -188.76248 26.377431 -120.19755 -472.46733 -515.84855 0 384700 -515.84886 -515.84886 43.224531 79.55029 13.562791 36.560512 -515.84886 0 384800 -515.84904 -515.84904 -1.0474626 0.14012574 -1.1530759 -2.1294376 -515.84904 0 384900 -515.84905 -515.84905 -0.072349773 -0.17875598 -1.2244935 1.1862001 -515.84905 0 385000 -515.84905 -515.84905 -0.041894298 -0.23940793 0.28863063 -0.17490559 -515.84905 0 385100 -515.84905 -515.84905 -0.0051986479 -0.0050793599 -0.005785198 -0.0047313857 -515.84905 0 385138 -515.84905 -515.84905 -2.3676907e-05 7.2365909e-05 0.00021992805 -0.00036332468 -515.84905 0 Loop time of 0.412827 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848552278 -515.849046712 -515.849046712 Force two-norm initial, final = 0.390598 3.64677e-07 Force max component initial, final = 0.374018 2.87631e-07 Final line search alpha, max atom move = 1 2.87631e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33829 | 0.33829 | 0.33829 | 0.0 | 81.95 Neigh | 0.027323 | 0.027323 | 0.027323 | 0.0 | 6.62 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 3.07 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.11 Other | | 0.034 | | | 8.23 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 = 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 : 385138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385138 -515.83321 -515.83321 -75.830399 -27.686861 -59.069696 -140.73464 -515.83321 0 385200 -515.83326 -515.83326 5.2771219 -0.04473758 13.637197 2.2389059 -515.83326 0 385300 -515.83326 -515.83326 0.17028835 2.4996339 -0.2804388 -1.70833 -515.83326 0 385400 -515.83326 -515.83326 -0.8358383 -1.3892183 -0.8534456 -0.26485096 -515.83326 0 385500 -515.83326 -515.83326 -0.26786755 -0.83176331 0.10212553 -0.073964867 -515.83326 0 385600 -515.83326 -515.83326 -0.017241201 -0.094116098 -0.010409661 0.052802157 -515.83326 0 385605 -515.83326 -515.83326 0.030894761 0.043322885 0.026890167 0.02247123 -515.83326 0 Loop time of 0.469084 on 1 procs for 467 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 = -515.833208201 -515.83326251 -515.83326251 Force two-norm initial, final = 0.128903 5.2166e-05 Force max component initial, final = 0.11139 3.42877e-05 Final line search alpha, max atom move = 1 3.42877e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40053 | 0.40053 | 0.40053 | 0.0 | 85.38 Neigh | 0.012796 | 0.012796 | 0.012796 | 0.0 | 2.73 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 2.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.04235 | | | 9.03 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 = 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 : 385605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385605 -515.78485 -515.78485 62.684871 -75.446484 13.471938 250.02916 -515.78485 0 385700 -515.78542 -515.78542 10.500609 -3.9906373 27.154273 8.33819 -515.78542 0 385800 -515.78542 -515.78542 0.42979905 0.49825526 0.96953761 -0.17839571 -515.78542 0 385900 -515.78543 -515.78543 0.13595731 0.55275183 0.19083414 -0.33571402 -515.78543 0 386000 -515.78543 -515.78543 -0.17006691 -0.25086583 -0.1016294 -0.15770549 -515.78543 0 386100 -515.78543 -515.78543 -9.6745436e-05 4.5660783e-05 -4.875144e-05 -0.00028714565 -515.78543 0 386101 -515.78543 -515.78543 0.0015313384 0.00035287771 0.001600847 0.0026402905 -515.78543 0 Loop time of 0.446381 on 1 procs for 496 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 = -515.784852326 -515.785425027 -515.785425027 Force two-norm initial, final = 0.238758 2.5592e-06 Force max component initial, final = 0.197886 2.08955e-06 Final line search alpha, max atom move = 1 2.08955e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36719 | 0.36719 | 0.36719 | 0.0 | 82.26 Neigh | 0.028704 | 0.028704 | 0.028704 | 0.0 | 6.43 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 3.08 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.0362 | | | 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: 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 : 386101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386101 -515.70868 -515.70868 192.23481 -103.45074 78.901435 601.25374 -515.70868 0 386200 -515.71059 -515.71059 -8.3939641 -12.68 -0.81787952 -11.684012 -515.71059 0 386300 -515.7106 -515.7106 -1.9953645 0.17822075 -1.608297 -4.5560172 -515.7106 0 386400 -515.7106 -515.7106 -0.043671854 0.30396521 0.12013164 -0.55511241 -515.7106 0 386500 -515.7106 -515.7106 0.23516509 0.22238655 0.27881339 0.20429534 -515.7106 0 386594 -515.7106 -515.7106 -8.7252573e-05 -0.00021779993 -0.00021390425 0.00016994646 -515.7106 0 Loop time of 0.4374 on 1 procs for 493 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 = -515.70867936 -515.710602552 -515.710602552 Force two-norm initial, final = 0.524738 1.29353e-06 Force max component initial, final = 0.475899 2.65503e-07 Final line search alpha, max atom move = 1 2.65503e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36748 | 0.36748 | 0.36748 | 0.0 | 84.02 Neigh | 0.019913 | 0.019913 | 0.019913 | 0.0 | 4.55 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 2.99 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.03639 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386594 -515.61448 -515.61448 304.85956 -83.015221 132.12245 865.47147 -515.61448 0 386600 -515.61664 -515.61664 8.2444965 -0.4107235 77.182306 -52.038093 -515.61664 0 386700 -515.6179 -515.6179 9.3616515 -1.6582339 14.884794 14.858394 -515.6179 0 386800 -515.61791 -515.61791 2.1654688 -0.57350887 9.1038078 -2.0338926 -515.61791 0 386900 -515.61791 -515.61791 0.70467414 0.69668692 1.0212446 0.39609086 -515.61791 0 387000 -515.61792 -515.61792 0.037077635 0.042225333 0.038887804 0.030119769 -515.61792 0 387061 -515.61792 -515.61792 -0.013173841 -0.015313773 -0.016578541 -0.0076292091 -515.61792 0 Loop time of 0.440389 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61447873 -515.617915006 -515.617915006 Force two-norm initial, final = 0.741582 1.9765e-05 Force max component initial, final = 0.685184 1.31284e-05 Final line search alpha, max atom move = 1 1.31284e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.356 | 0.356 | 0.356 | 0.0 | 80.84 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 7.89 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 3.13 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03537 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 387061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387061 -515.51327 -515.51327 403.723 -10.223929 185.86509 1035.5278 -515.51327 0 387100 -515.51741 -515.51741 -136.2227 -299.12713 -33.602339 -75.938623 -515.51741 0 387200 -515.51768 -515.51768 -1.4071694 -8.3884224 9.3397217 -5.1728076 -515.51768 0 387300 -515.51768 -515.51768 0.19703803 0.067249762 0.23622748 0.28763686 -515.51768 0 387400 -515.51768 -515.51768 0.42208632 1.2038206 -0.49850733 0.56094572 -515.51768 0 387500 -515.51768 -515.51768 0.088495512 0.059669759 0.12306917 0.082747606 -515.51768 0 387517 -515.51768 -515.51768 -0.0012410288 0.0024259394 -0.0028850087 -0.003264017 -515.51768 0 Loop time of 0.415368 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513265541 -515.517678997 -515.517678997 Force two-norm initial, final = 0.882721 5.90045e-06 Force max component initial, final = 0.820068 2.58477e-06 Final line search alpha, max atom move = 1 2.58477e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34163 | 0.34163 | 0.34163 | 0.0 | 82.25 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 6.57 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 3.01 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.0334 | | | 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 = 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 : 387517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387517 -515.47462 -515.47462 230.19272 110.04552 -64.544938 645.07758 -515.47462 0 387600 -515.47586 -515.47586 4.2144227 23.285512 -6.1451182 -4.497126 -515.47586 0 387700 -515.47587 -515.47587 2.7685266 4.9779236 2.5822988 0.74535751 -515.47587 0 387800 -515.47587 -515.47587 -0.12396726 -1.3582526 0.24483378 0.74151704 -515.47587 0 387900 -515.47587 -515.47587 0.31899358 0.32470548 0.28260044 0.34967483 -515.47587 0 388000 -515.47587 -515.47587 -0.0050354162 -0.0064181749 -0.011344341 0.0026562676 -515.47587 0 388014 -515.47587 -515.47587 0.00080862039 0.0095979406 0.00016693441 -0.0073390138 -515.47587 0 Loop time of 0.465508 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474624062 -515.475870819 -515.475870819 Force two-norm initial, final = 0.539383 1.57317e-05 Force max component initial, final = 0.511044 7.60512e-06 Final line search alpha, max atom move = 1 7.60512e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38599 | 0.38599 | 0.38599 | 0.0 | 82.92 Neigh | 0.026652 | 0.026652 | 0.026652 | 0.0 | 5.73 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.03824 | | | 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: 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 : 388014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388014 -515.36742 -515.36742 311.93472 -156.01663 100.47668 991.34411 -515.36742 0 388100 -515.37155 -515.37155 -13.959938 -10.343429 -14.055317 -17.481067 -515.37155 0 388200 -515.37158 -515.37158 1.726749 -0.1532078 2.4541655 2.8792893 -515.37158 0 388300 -515.37158 -515.37158 0.34432552 0.72585377 -0.071030298 0.37815308 -515.37158 0 388400 -515.37158 -515.37158 -0.065729119 -0.05502093 -0.056398299 -0.085768129 -515.37158 0 388500 -515.37158 -515.37158 -0.00030744821 0.0029613134 0.001335562 -0.00521922 -515.37158 0 388575 -515.37158 -515.37158 0.00029993557 0.000575935 0.00047341501 -0.00014954329 -515.37158 0 Loop time of 0.518336 on 1 procs for 561 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 = -515.367424592 -515.371582398 -515.371582398 Force two-norm initial, final = 0.850568 6.04978e-07 Force max component initial, final = 0.78552 4.56546e-07 Final line search alpha, max atom move = 1 4.56546e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 82.52 Neigh | 0.032503 | 0.032503 | 0.032503 | 0.0 | 6.27 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 3.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.10 Other | | 0.04179 | | | 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 = 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 : 388575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388575 -515.26577 -515.26577 281.04382 -203.5811 76.832625 969.87994 -515.26577 0 388600 -515.26926 -515.26926 -37.526375 -172.95502 -13.744262 74.12016 -515.26926 0 388700 -515.26964 -515.26964 -1.33256 -2.2705674 2.1213783 -3.8484909 -515.26964 0 388800 -515.26964 -515.26964 -1.1063513 -1.6101738 -3.8923422 2.183462 -515.26964 0 388900 -515.26964 -515.26964 3.4222695 4.2253688 5.6310395 0.41040023 -515.26964 0 389000 -515.26964 -515.26964 0.002964211 0.0089785954 -0.031046932 0.03096097 -515.26964 0 389078 -515.26964 -515.26964 -0.00042625795 -0.0033511268 -4.6640019e-05 0.002118993 -515.26964 0 Loop time of 0.459537 on 1 procs for 503 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265771615 -515.269640504 -515.269640504 Force two-norm initial, final = 0.834512 3.39515e-06 Force max component initial, final = 0.768738 2.65721e-06 Final line search alpha, max atom move = 1 2.65721e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37944 | 0.37944 | 0.37944 | 0.0 | 82.57 Neigh | 0.028452 | 0.028452 | 0.028452 | 0.0 | 6.19 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.10 Other | | 0.03725 | | | 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: 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 = 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 : 389078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389078 -515.1725 -515.1725 313.90869 -75.760876 64.298622 953.18832 -515.1725 0 389100 -515.17573 -515.17573 7.353435 -6.3853156 18.811654 9.6339667 -515.17573 0 389200 -515.17614 -515.17614 15.95458 -1.076203 33.020854 15.919088 -515.17614 0 389300 -515.17614 -515.17614 0.20995314 1.1946758 -0.47079606 -0.094020305 -515.17614 0 389400 -515.17614 -515.17614 0.38414763 0.40695888 -0.5840805 1.3295645 -515.17614 0 389500 -515.17614 -515.17614 -0.35959859 -0.54671465 0.0048921248 -0.53697323 -515.17614 0 389600 -515.17614 -515.17614 0.0021955817 0.0020545564 0.0022324156 0.002299773 -515.17614 0 389700 -515.17614 -515.17614 -0.0002130011 -0.00016492855 -3.8591771e-05 -0.00043548299 -515.17614 0 389800 -515.17614 -515.17614 -1.2431427e-06 5.2103299e-06 -8.7565488e-06 -1.8320911e-07 -515.17614 0 389900 -515.17614 -515.17614 8.0151323e-09 7.0622453e-09 7.3998368e-09 9.5833147e-09 -515.17614 0 389901 -515.17614 -515.17614 -4.6356083e-09 -9.228866e-09 -7.4993661e-09 2.8214073e-09 -515.17614 0 Loop time of 0.735079 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.172497367 -515.176142912 -515.176142912 Force two-norm initial, final = 0.802612 1.26244e-11 Force max component initial, final = 0.755726 7.31977e-12 Final line search alpha, max atom move = 1 7.31977e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61938 | 0.61938 | 0.61938 | 0.0 | 84.26 Neigh | 0.032105 | 0.032105 | 0.032105 | 0.0 | 4.37 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.06097 | | | 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: 19518 ave 19518 max 19518 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 : 389901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389901 -515.09497 -515.09497 330.52152 90.751726 8.5218708 892.29098 -515.09497 0 390000 -515.0981 -515.0981 -21.337275 -27.935653 -35.113277 -0.96289646 -515.0981 0 390100 -515.09813 -515.09813 0.24869639 -1.8378326 0.065852924 2.5180689 -515.09813 0 390200 -515.09813 -515.09813 0.79698714 0.98275896 0.54061312 0.86758933 -515.09813 0 390300 -515.09813 -515.09813 -0.07496981 -0.29890643 0.3383019 -0.2643049 -515.09813 0 390400 -515.09813 -515.09813 -0.11526833 -0.038029826 -0.29793448 -0.0098406872 -515.09813 0 390500 -515.09813 -515.09813 -4.2127744e-05 -1.2531184e-05 -0.00054644099 0.00043258894 -515.09813 0 390554 -515.09813 -515.09813 -1.0881717e-05 -7.0980346e-06 6.9269216e-06 -3.2474039e-05 -515.09813 0 Loop time of 0.589871 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094966638 -515.098126675 -515.098126675 Force two-norm initial, final = 0.747494 5.75799e-08 Force max component initial, final = 0.707677 2.5755e-08 Final line search alpha, max atom move = 1 2.5755e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49338 | 0.49338 | 0.49338 | 0.0 | 83.64 Neigh | 0.029225 | 0.029225 | 0.029225 | 0.0 | 4.95 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 2.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.04883 | | | 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: 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 : 390554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390554 -515.03882 -515.03882 309.31665 190.0101 -43.9843 781.92415 -515.03882 0 390600 -515.04097 -515.04097 56.192253 7.3691269 111.19455 50.013086 -515.04097 0 390700 -515.04118 -515.04118 -3.3645594 -15.879061 15.79261 -10.007227 -515.04118 0 390800 -515.04118 -515.04118 3.1895423 -0.080991843 5.0068072 4.6428116 -515.04118 0 390900 -515.04118 -515.04118 -0.5570458 -0.094317288 -2.4350601 0.85823995 -515.04118 0 391000 -515.04118 -515.04118 0.092033985 0.17158586 0.095818535 0.0086975548 -515.04118 0 391100 -515.04118 -515.04118 0.0024931404 0.0030381607 0.0024362764 0.002004984 -515.04118 0 391101 -515.04118 -515.04118 -0.0020535566 0.0050948177 0.0017766441 -0.013032132 -515.04118 0 Loop time of 0.507026 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 = -515.038822402 -515.041183242 -515.041183242 Force two-norm initial, final = 0.666161 1.13493e-05 Force max component initial, final = 0.620368 1.03396e-05 Final line search alpha, max atom move = 1 1.03396e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41587 | 0.41587 | 0.41587 | 0.0 | 82.02 Neigh | 0.034953 | 0.034953 | 0.034953 | 0.0 | 6.89 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04026 | | | 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 = 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 : 391101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391101 -515.00342 -515.00342 162.0234 -22.825378 -64.957615 573.85319 -515.00342 0 391200 -515.00453 -515.00453 -14.348461 -18.409206 -5.3027061 -19.33347 -515.00453 0 391300 -515.00456 -515.00456 0.15461117 -1.3338045 -0.57600706 2.3736451 -515.00456 0 391400 -515.00456 -515.00456 -0.51515419 -1.5446939 -1.0903471 1.0895785 -515.00456 0 391500 -515.00456 -515.00456 0.021545921 0.024224697 0.031811909 0.0086011566 -515.00456 0 391600 -515.00456 -515.00456 -0.0004219566 -0.00045882117 -0.00046767101 -0.00033937763 -515.00456 0 391646 -515.00456 -515.00456 -0.00053930229 -0.00053602111 -0.00070957737 -0.00037230839 -515.00456 0 Loop time of 0.516232 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003417361 -515.004564359 -515.004564359 Force two-norm initial, final = 0.47425 8.0731e-07 Force max component initial, final = 0.455445 5.63314e-07 Final line search alpha, max atom move = 1 5.63314e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43259 | 0.43259 | 0.43259 | 0.0 | 83.80 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 4.70 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.04 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.11 Other | | 0.04304 | | | 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 = 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 : 391646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391646 -514.9837 -514.9837 95.231118 -84.017602 -51.538319 421.24927 -514.9837 0 391700 -514.98418 -514.98418 3.3931942 33.33584 -23.450216 0.2939587 -514.98418 0 391800 -514.98422 -514.98422 -0.77311195 5.4332744 -2.2056053 -5.5470049 -514.98422 0 391900 -514.98422 -514.98422 0.31895834 -0.2899271 -0.48273878 1.7295409 -514.98422 0 392000 -514.98422 -514.98422 -0.53040272 -0.58480351 -0.47219661 -0.53420804 -514.98422 0 392100 -514.98422 -514.98422 -0.0042995553 -0.0074771628 -0.0071100928 0.0016885896 -514.98422 0 392117 -514.98422 -514.98422 0.032947691 0.041966056 0.044775075 0.012101944 -514.98422 0 Loop time of 0.44087 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.983699477 -514.984215868 -514.984215868 Force two-norm initial, final = 0.350551 5.20799e-05 Force max component initial, final = 0.334403 3.55504e-05 Final line search alpha, max atom move = 1 3.55504e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36911 | 0.36911 | 0.36911 | 0.0 | 83.72 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 4.85 Comm | 0.012975 | 0.012975 | 0.012975 | 0.0 | 2.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.03688 | | | 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 = 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 : 392117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392117 -514.97963 -514.97963 97.064829 7.2267765 -16.094763 300.06247 -514.97963 0 392200 -514.97983 -514.97983 7.0653229 8.9644719 1.3906233 10.840873 -514.97983 0 392300 -514.97983 -514.97983 0.020022538 0.15101915 -0.49597562 0.40502408 -514.97983 0 392400 -514.97983 -514.97983 0.025796056 0.16459727 -0.034631252 -0.052577852 -514.97983 0 392500 -514.97983 -514.97983 -0.0008274338 -0.0004566124 -0.00094548131 -0.0010802077 -514.97983 0 392528 -514.97983 -514.97983 -7.2540368e-05 -0.00030263919 -0.00016959708 0.00025461517 -514.97983 0 Loop time of 0.388778 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.979632871 -514.979829024 -514.979829024 Force two-norm initial, final = 0.241118 5.09759e-07 Force max component initial, final = 0.238235 2.40309e-07 Final line search alpha, max atom move = 1 2.40309e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32817 | 0.32817 | 0.32817 | 0.0 | 84.41 Neigh | 0.016771 | 0.016771 | 0.016771 | 0.0 | 4.31 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 2.87 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.10 Other | | 0.0322 | | | 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: 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 : 392528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392528 -514.99114 -514.99114 85.04597 94.56198 23.932413 136.64352 -514.99114 0 392600 -514.99116 -514.99116 -4.3589721 -6.3171843 -0.80611774 -5.9536142 -514.99116 0 392700 -514.99116 -514.99116 0.0016227141 0.014030522 0.044592626 -0.053755006 -514.99116 0 392800 -514.99116 -514.99116 0.00036252234 0.00010743278 -0.00096551784 0.0019456521 -514.99116 0 392900 -514.99116 -514.99116 3.204966e-05 -0.0009196635 -0.00066023889 0.0016760514 -514.99116 0 393000 -514.99116 -514.99116 4.9715599e-07 3.2515246e-07 2.2804848e-07 9.3826703e-07 -514.99116 0 393063 -514.99116 -514.99116 -1.6566703e-09 -1.1799893e-08 -2.779422e-09 9.6093039e-09 -514.99116 0 Loop time of 0.496566 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 = -514.991135479 -514.991163357 -514.991163357 Force two-norm initial, final = 0.134405 1.31882e-11 Force max component initial, final = 0.108501 9.36994e-12 Final line search alpha, max atom move = 1 9.36994e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43087 | 0.43087 | 0.43087 | 0.0 | 86.77 Neigh | 0.0089777 | 0.0089777 | 0.0089777 | 0.0 | 1.81 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.79 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04227 | | | 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: 19510 ave 19510 max 19510 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 : 393063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393063 -515.01729 -515.01729 42.482776 162.87531 51.774924 -87.201903 -515.01729 0 393100 -515.01741 -515.01741 1.4797294 1.9714414 -4.5623139 7.0300606 -515.01741 0 393200 -515.01742 -515.01742 0.24840946 0.076200196 -0.45578037 1.1248086 -515.01742 0 393300 -515.01742 -515.01742 0.060614646 -0.11194298 -0.20229156 0.49607848 -515.01742 0 393400 -515.01742 -515.01742 0.14857565 0.13185243 0.088187573 0.22568695 -515.01742 0 393500 -515.01742 -515.01742 0.00056894778 -0.0034112299 0.0040227412 0.0010953321 -515.01742 0 393581 -515.01742 -515.01742 -4.5525448e-05 -2.6907175e-05 -3.9115553e-05 -7.0553618e-05 -515.01742 0 Loop time of 0.536926 on 1 procs for 518 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 = -515.017290131 -515.017415679 -515.017415679 Force two-norm initial, final = 0.161089 6.0154e-07 Force max component initial, final = 0.129338 1.19418e-07 Final line search alpha, max atom move = 1 1.19418e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47311 | 0.47311 | 0.47311 | 0.0 | 88.12 Neigh | 0.008637 | 0.008637 | 0.008637 | 0.0 | 1.61 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 2.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04113 | | | 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 = 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 : 393581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393581 -515.05762 -515.05762 -104.76087 48.185437 45.521235 -407.9893 -515.05762 0 393600 -515.05822 -515.05822 39.693117 47.999715 49.113573 21.966063 -515.05822 0 393700 -515.05841 -515.05841 4.21914 -8.6274317 8.7458726 12.538979 -515.05841 0 393800 -515.05841 -515.05841 2.1630064 0.17765447 4.0526203 2.2587445 -515.05841 0 393900 -515.05841 -515.05841 0.062011307 0.070821459 0.02462172 0.090590743 -515.05841 0 394000 -515.05841 -515.05841 -0.00068553587 0.0049671541 0.0059743809 -0.012998143 -515.05841 0 394100 -515.05841 -515.05841 -1.6484181e-07 -1.4671763e-07 -1.8055408e-07 -1.6725371e-07 -515.05841 0 394129 -515.05841 -515.05841 2.108728e-07 1.6655781e-07 1.698451e-07 2.962155e-07 -515.05841 0 Loop time of 0.515834 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 = -515.057615359 -515.058410533 -515.058410533 Force two-norm initial, final = 0.346278 3.32892e-10 Force max component initial, final = 0.323976 2.35227e-10 Final line search alpha, max atom move = 1 2.35227e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 82.17 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 6.70 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.10 Other | | 0.04134 | | | 8.01 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: 19494 ave 19494 max 19494 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 = 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 : 394129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394129 -515.11579 -515.11579 -325.04607 -201.57032 -4.8179065 -768.74999 -515.11579 0 394200 -515.11806 -515.11806 9.4956673 23.906442 -10.118043 14.698603 -515.11806 0 394300 -515.11814 -515.11814 3.1749699 -2.2816792 9.3945136 2.4120754 -515.11814 0 394400 -515.11815 -515.11815 -0.24788691 -2.7969158 1.6604308 0.39282433 -515.11815 0 394500 -515.11815 -515.11815 0.015706945 0.0040731558 0.093530443 -0.050482764 -515.11815 0 394600 -515.11815 -515.11815 -0.0011678263 -0.0078551832 -0.0040540742 0.0084057785 -515.11815 0 394639 -515.11815 -515.11815 -0.11092612 -0.060366798 -0.12948015 -0.14293142 -515.11815 0 Loop time of 0.497679 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 = -515.115791089 -515.118148434 -515.118148434 Force two-norm initial, final = 0.65677 0.000162437 Force max component initial, final = 0.610353 0.000113479 Final line search alpha, max atom move = 1 0.000113479 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40145 | 0.40145 | 0.40145 | 0.0 | 80.66 Neigh | 0.040002 | 0.040002 | 0.040002 | 0.0 | 8.04 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04012 | | | 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: 19510 ave 19510 max 19510 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 : 394639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394639 -515.19356 -515.19356 -397.97011 -144.75161 -68.358854 -980.79985 -515.19356 0 394700 -515.19714 -515.19714 21.610571 37.369267 2.0626 25.399846 -515.19714 0 394800 -515.19722 -515.19722 11.780673 12.263344 4.8902872 18.188387 -515.19722 0 394900 -515.19723 -515.19723 0.23844454 0.64828263 0.028625047 0.038425946 -515.19723 0 395000 -515.19723 -515.19723 -0.40638337 -0.34240314 -0.34923239 -0.52751459 -515.19723 0 395100 -515.19723 -515.19723 -0.00049380065 -0.0042164895 0.0023702198 0.00036486769 -515.19723 0 395153 -515.19723 -515.19723 0.00048473526 -0.0056226065 0.0062663703 0.00081044198 -515.19723 0 Loop time of 0.488459 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 = -515.193563017 -515.197226175 -515.197226175 Force two-norm initial, final = 0.82079 7.73758e-06 Force max component initial, final = 0.778445 4.97138e-06 Final line search alpha, max atom move = 1 4.97138e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39373 | 0.39373 | 0.39373 | 0.0 | 80.61 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 8.54 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 3.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.03755 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 395153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395153 -515.28622 -515.28622 -388.10768 15.695959 -96.856721 -1083.1623 -515.28622 0 395200 -515.29043 -515.29043 -47.15553 -61.496684 8.7504535 -88.720359 -515.29043 0 395300 -515.29066 -515.29066 17.662109 28.789756 4.8446988 19.351873 -515.29066 0 395400 -515.29067 -515.29067 -1.6024869 0.25299525 -6.7122367 1.6517808 -515.29067 0 395500 -515.29067 -515.29067 -0.34801789 -2.0672495 0.3504689 0.67272689 -515.29067 0 395600 -515.29067 -515.29067 0.17894706 0.18047415 0.21499391 0.14137313 -515.29067 0 395700 -515.29067 -515.29067 0.02402265 0.13071983 0.048278558 -0.10693044 -515.29067 0 395800 -515.29067 -515.29067 0.00034000665 0.058050283 0.003901565 -0.060931828 -515.29067 0 395874 -515.29067 -515.29067 -0.0016828821 0.0072853467 0.017658009 -0.029992002 -515.29067 0 Loop time of 0.659256 on 1 procs for 721 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 = -515.28622101 -515.290667514 -515.290667514 Force two-norm initial, final = 0.899102 2.85454e-05 Force max component initial, final = 0.859339 2.37961e-05 Final line search alpha, max atom move = 1 2.37961e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55525 | 0.55525 | 0.55525 | 0.0 | 84.22 Neigh | 0.030117 | 0.030117 | 0.030117 | 0.0 | 4.57 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 2.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05392 | | | 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 = 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 : 395874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395874 -515.38727 -515.38727 -354.50368 143.5473 -88.262272 -1118.7961 -515.38727 0 395900 -515.3914 -515.3914 -349.34128 -86.42369 -570.87491 -390.72523 -515.3914 0 396000 -515.39205 -515.39205 -1.6603533 -2.7281567 -8.0710924 5.8181893 -515.39205 0 396100 -515.39205 -515.39205 -1.2648608 -5.4313109 1.2888019 0.34792664 -515.39205 0 396200 -515.39205 -515.39205 -1.2735934 -0.12845251 -0.81056543 -2.8817623 -515.39205 0 396300 -515.39205 -515.39205 -0.12403802 -0.19178984 -0.030196403 -0.15012782 -515.39205 0 396400 -515.39205 -515.39205 -4.4843053e-05 -3.6135505e-05 -0.0004055089 0.00030711525 -515.39205 0 396452 -515.39205 -515.39205 -6.9067711e-07 4.1241547e-06 -2.6308343e-06 -3.5653517e-06 -515.39205 0 Loop time of 0.543728 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387265119 -515.392049832 -515.392049832 Force two-norm initial, final = 0.936089 1.72019e-08 Force max component initial, final = 0.88725 3.86457e-09 Final line search alpha, max atom move = 1 3.86457e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45211 | 0.45211 | 0.45211 | 0.0 | 83.15 Neigh | 0.030794 | 0.030794 | 0.030794 | 0.0 | 5.66 Comm | 0.016019 | 0.016019 | 0.016019 | 0.0 | 2.95 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04412 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 396452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396452 -515.49066 -515.49066 -391.38293 84.941724 -107.77527 -1151.3152 -515.49066 0 396500 -515.49553 -515.49553 58.702233 191.31143 71.869791 -87.074524 -515.49553 0 396600 -515.49582 -515.49582 0.92411762 0.15238998 1.2502365 1.3697264 -515.49582 0 396700 -515.49582 -515.49582 -0.14848519 -0.22098744 0.41508477 -0.63955289 -515.49582 0 396800 -515.49583 -515.49583 0.074727709 0.023149505 0.10657468 0.094458941 -515.49583 0 396900 -515.49583 -515.49583 -0.014369125 -0.021183771 -0.017270329 -0.0046532741 -515.49583 0 396994 -515.49583 -515.49583 3.4810061e-05 3.2914369e-05 1.7683658e-05 5.3832157e-05 -515.49583 0 Loop time of 0.536706 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 = -515.49065869 -515.495825103 -515.495825103 Force two-norm initial, final = 0.961683 8.88737e-08 Force max component initial, final = 0.912696 4.26792e-08 Final line search alpha, max atom move = 1 4.26792e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43944 | 0.43944 | 0.43944 | 0.0 | 81.88 Neigh | 0.037161 | 0.037161 | 0.037161 | 0.0 | 6.92 Comm | 0.016075 | 0.016075 | 0.016075 | 0.0 | 3.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04343 | | | 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 = 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 : 396994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396994 -515.59407 -515.59407 -456.82182 -69.758472 -139.51408 -1161.1929 -515.59407 0 397000 -515.59733 -515.59733 110.29558 89.136475 200.99741 40.75286 -515.59733 0 397100 -515.59935 -515.59935 -33.08982 -39.371307 -24.193059 -35.705094 -515.59935 0 397200 -515.59939 -515.59939 0.28419265 1.020328 0.19354263 -0.36129267 -515.59939 0 397300 -515.5994 -515.5994 -0.31342303 -0.64722254 0.85978152 -1.1528281 -515.5994 0 397364 -515.5994 -515.5994 -0.056739024 -0.0024886574 -0.058129428 -0.10959899 -515.5994 0 Loop time of 0.356191 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594072873 -515.599397265 -515.599397265 Force two-norm initial, final = 0.973497 0.000123565 Force max component initial, final = 0.920164 8.68547e-05 Final line search alpha, max atom move = 1 8.68547e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28144 | 0.28144 | 0.28144 | 0.0 | 79.01 Neigh | 0.036272 | 0.036272 | 0.036272 | 0.0 | 10.18 Comm | 0.011241 | 0.011241 | 0.011241 | 0.0 | 3.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.02686 | | | 7.54 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 = 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 : 397364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397364 -515.69254 -515.69254 -475.64157 -92.533882 -98.589648 -1235.8012 -515.69254 0 397400 -515.69733 -515.69733 10.026992 -5.0470218 41.857287 -6.7292883 -515.69733 0 397500 -515.69812 -515.69812 -3.1971343 -4.748422 -0.38805881 -4.454922 -515.69812 0 397600 -515.69812 -515.69812 0.74288799 0.39036702 0.38408606 1.4542109 -515.69812 0 397700 -515.69812 -515.69812 0.14700032 0.24122263 0.043702526 0.1560758 -515.69812 0 397800 -515.69812 -515.69812 0.0052663401 -0.024983479 0.017098269 0.023684231 -515.69812 0 397856 -515.69812 -515.69812 0.00016392789 0.0002564493 0.0002894229 -5.408851e-05 -515.69812 0 Loop time of 0.470003 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692543776 -515.698120678 -515.698120678 Force two-norm initial, final = 1.02395 7.95181e-07 Force max component initial, final = 0.978872 2.29145e-07 Final line search alpha, max atom move = 1 2.29145e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38218 | 0.38218 | 0.38218 | 0.0 | 81.31 Neigh | 0.036066 | 0.036066 | 0.036066 | 0.0 | 7.67 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.05 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.03684 | | | 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: 19510 ave 19510 max 19510 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 : 397856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397856 -515.78059 -515.78059 -457.66326 -88.96835 -24.794944 -1259.2265 -515.78059 0 397900 -515.78522 -515.78522 47.134198 138.02327 -5.6384989 9.0178272 -515.78522 0 398000 -515.78565 -515.78565 0.15651125 -1.1780472 4.3246039 -2.6770229 -515.78565 0 398100 -515.78565 -515.78565 0.44321892 -0.82479443 -1.0392295 3.1936807 -515.78565 0 398200 -515.78566 -515.78566 -1.8584665 -2.8115818 -2.8391247 0.075307098 -515.78566 0 398300 -515.78566 -515.78566 0.40202229 -0.85916117 0.93777527 1.1274528 -515.78566 0 398365 -515.78566 -515.78566 0.0064155723 0.0064475692 0.0035688875 0.0092302603 -515.78566 0 Loop time of 0.493502 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780587039 -515.785655814 -515.785655814 Force two-norm initial, final = 1.03031 1.00896e-05 Force max component initial, final = 0.996969 7.30893e-06 Final line search alpha, max atom move = 1 7.30893e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40631 | 0.40631 | 0.40631 | 0.0 | 82.33 Neigh | 0.031079 | 0.031079 | 0.031079 | 0.0 | 6.30 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.03 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04057 | | | 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: 19510 ave 19510 max 19510 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 : 398365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398365 -515.84849 -515.84849 -352.46077 -101.86355 42.061713 -997.58048 -515.84849 0 398400 -515.85085 -515.85085 19.482033 1.3420551 41.675018 15.429025 -515.85085 0 398500 -515.85112 -515.85112 -1.1781898 0.073942279 -4.4472927 0.83878103 -515.85112 0 398600 -515.85113 -515.85113 -3.9489204 -4.3588055 -3.2451554 -4.2428004 -515.85113 0 398700 -515.85113 -515.85113 -0.12618312 -0.087427858 -0.27210221 -0.019019284 -515.85113 0 398800 -515.85113 -515.85113 -0.0068896729 -0.0079994007 -0.0088839406 -0.0037856774 -515.85113 0 398850 -515.85113 -515.85113 0.00040955037 0.00087769011 0.00023989029 0.00011107073 -515.85113 0 Loop time of 0.471425 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 = -515.848486193 -515.851126397 -515.851126397 Force two-norm initial, final = 0.815712 7.27717e-07 Force max component initial, final = 0.789468 6.94341e-07 Final line search alpha, max atom move = 1 6.94341e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39256 | 0.39256 | 0.39256 | 0.0 | 83.27 Neigh | 0.024528 | 0.024528 | 0.024528 | 0.0 | 5.20 Comm | 0.014029 | 0.014029 | 0.014029 | 0.0 | 2.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.10 Other | | 0.03973 | | | 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: 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 : 398850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398850 -515.88393 -515.88393 -196.69831 -135.88519 127.73392 -581.94368 -515.88393 0 398900 -515.88468 -515.88468 -1.5590009 4.7725661 -7.2831829 -2.1663859 -515.88468 0 399000 -515.88474 -515.88474 0.24953817 -0.92934156 0.010947766 1.6670083 -515.88474 0 399100 -515.88474 -515.88474 0.0020206621 -0.0079832748 0.0003216317 0.013723629 -515.88474 0 399200 -515.88474 -515.88474 -0.00015929281 -0.00013981001 -0.00021804321 -0.00012002522 -515.88474 0 Loop time of 0.336141 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883931602 -515.884744693 -515.884744693 Force two-norm initial, final = 0.493841 3.62452e-07 Force max component initial, final = 0.46041 1.72466e-07 Final line search alpha, max atom move = 1 1.72466e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27637 | 0.27637 | 0.27637 | 0.0 | 82.22 Neigh | 0.02181 | 0.02181 | 0.02181 | 0.0 | 6.49 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 3.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.10 Other | | 0.02733 | | | 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: 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 = 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 : 399200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399200 -515.88184 -515.88184 -58.990206 -207.98935 194.70387 -163.68513 -515.88184 0 399300 -515.88189 -515.88189 -1.1813654 -1.6323667 1.6915194 -3.6032489 -515.88189 0 399400 -515.88189 -515.88189 0.59932633 0.92629555 0.72335418 0.14832927 -515.88189 0 399500 -515.88189 -515.88189 -0.45379067 -0.25475641 -0.84246534 -0.26415028 -515.88189 0 399571 -515.88189 -515.88189 0.006715234 0.014737624 0.0019047814 0.0035032966 -515.88189 0 Loop time of 0.329858 on 1 procs for 371 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 = -515.881841568 -515.881893751 -515.881893751 Force two-norm initial, final = 0.260328 2.78769e-05 Force max component initial, final = 0.164528 1.16586e-05 Final line search alpha, max atom move = 1 1.16586e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28524 | 0.28524 | 0.28524 | 0.0 | 86.47 Neigh | 0.007513 | 0.007513 | 0.007513 | 0.0 | 2.28 Comm | 0.0093145 | 0.0093145 | 0.0093145 | 0.0 | 2.82 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.10 Other | | 0.02741 | | | 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: 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 = 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 : 399571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399571 -515.84399 -515.84399 37.647679 -305.84272 212.03732 206.74843 -515.84399 0 399600 -515.84424 -515.84424 -18.050884 -40.882998 -24.886289 11.616635 -515.84424 0 399700 -515.84425 -515.84425 -0.22122618 -0.31664208 -0.096817607 -0.25021887 -515.84425 0 399800 -515.84425 -515.84425 -0.031301927 -0.14171217 0.016716986 0.031089403 -515.84425 0 399900 -515.84425 -515.84425 -0.0011396376 -0.0053193123 -0.0012339538 0.0031343532 -515.84425 0 400000 -515.84425 -515.84425 -2.0473726e-06 -2.8628648e-06 -2.8324185e-06 -4.4683448e-07 -515.84425 0 400054 -515.84425 -515.84425 -1.6840345e-07 -1.1147665e-07 -1.9603831e-07 -1.9769541e-07 -515.84425 0 Loop time of 0.458291 on 1 procs for 483 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 = -515.843994224 -515.844252553 -515.844252553 Force two-norm initial, final = 0.344634 2.49271e-10 Force max component initial, final = 0.241924 1.56371e-10 Final line search alpha, max atom move = 1 1.56371e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39195 | 0.39195 | 0.39195 | 0.0 | 85.52 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 3.05 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 2.85 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.10 Other | | 0.03875 | | | 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: 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 = 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 : 400054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400054 -515.77884 -515.77884 93.883158 -390.21586 167.91157 503.95376 -515.77884 0 400100 -515.77978 -515.77978 42.941097 70.177951 18.625583 40.019757 -515.77978 0 400200 -515.77982 -515.77982 1.9137869 -0.4525801 1.536829 4.6571117 -515.77982 0 400300 -515.77983 -515.77983 1.0461984 -0.80324645 2.1703652 1.7714765 -515.77983 0 400400 -515.77983 -515.77983 0.60712409 0.30297688 1.5518573 -0.033461904 -515.77983 0 400500 -515.77983 -515.77983 -0.013870137 -0.018615389 -0.021181137 -0.001813884 -515.77983 0 400522 -515.77983 -515.77983 -0.039895504 -0.036891819 -0.03314396 -0.049650734 -515.77983 0 Loop time of 0.452587 on 1 procs for 468 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 = -515.778837816 -515.779825522 -515.779825522 Force two-norm initial, final = 0.539018 5.68612e-05 Force max component initial, final = 0.398647 3.92712e-05 Final line search alpha, max atom move = 1 3.92712e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37688 | 0.37688 | 0.37688 | 0.0 | 83.27 Neigh | 0.024231 | 0.024231 | 0.024231 | 0.0 | 5.35 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 2.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.10 Other | | 0.03757 | | | 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: 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 = 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 : 400522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400522 -515.69804 -515.69804 198.4841 -333.57531 163.42652 765.60107 -515.69804 0 400600 -515.70001 -515.70001 -98.064588 -21.4541 -134.77195 -137.96771 -515.70001 0 400700 -515.70008 -515.70008 -3.5135592 -6.1031001 -4.0947445 -0.34283307 -515.70008 0 400800 -515.70008 -515.70008 0.63357383 1.749398 -0.46823174 0.61955526 -515.70008 0 400900 -515.70008 -515.70008 0.0010207065 0.042672569 0.020976538 -0.060586988 -515.70008 0 400992 -515.70008 -515.70008 -0.00085382447 -0.0010267035 -0.00067865614 -0.00085611377 -515.70008 0 Loop time of 0.462923 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698038342 -515.700080411 -515.700080411 Force two-norm initial, final = 0.699878 1.34171e-06 Force max component initial, final = 0.605681 8.12553e-07 Final line search alpha, max atom move = 1 8.12553e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37057 | 0.37057 | 0.37057 | 0.0 | 80.05 Neigh | 0.040509 | 0.040509 | 0.040509 | 0.0 | 8.75 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.14 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03676 | | | 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 = 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 : 400992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400992 -515.614 -515.614 336.9527 -166.37739 196.88927 980.34621 -515.614 0 401000 -515.61588 -515.61588 -362.70934 -182.41025 -555.85891 -349.85886 -515.61588 0 401100 -515.61705 -515.61705 -34.16833 -30.805279 -37.401705 -34.298005 -515.61705 0 401200 -515.61706 -515.61706 -3.9585299 -7.175451 -6.2942235 1.5940849 -515.61706 0 401300 -515.61706 -515.61706 -1.4118159 1.1818112 -2.7155363 -2.7017227 -515.61706 0 401400 -515.61706 -515.61706 0.11158135 0.26321498 -0.082006094 0.15353516 -515.61706 0 401500 -515.61706 -515.61706 0.044606694 0.060569897 -0.12157098 0.19482116 -515.61706 0 401600 -515.61706 -515.61706 0.035081245 0.074462888 0.00317942 0.027601427 -515.61706 0 401700 -515.61706 -515.61706 -0.00046017416 -0.0048653718 -0.017111325 0.020596174 -515.61706 0 401755 -515.61706 -515.61706 -0.0021105117 -0.0027911629 -0.0027254502 -0.00081492201 -515.61706 0 Loop time of 0.696337 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614003437 -515.61706399 -515.61706399 Force two-norm initial, final = 0.834759 3.3927e-06 Force max component initial, final = 0.77572 2.20948e-06 Final line search alpha, max atom move = 1 2.20948e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5841 | 0.5841 | 0.5841 | 0.0 | 83.88 Neigh | 0.034217 | 0.034217 | 0.034217 | 0.0 | 4.91 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.10 Other | | 0.05679 | | | 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 = 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 : 401755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401755 -515.53685 -515.53685 371.70061 -114.12238 177.93496 1051.2892 -515.53685 0 401800 -515.54021 -515.54021 21.114297 -26.304546 55.124265 34.523172 -515.54021 0 401900 -515.54045 -515.54045 -1.5589035 -2.801333 10.267243 -12.142621 -515.54045 0 402000 -515.54045 -515.54045 2.4320825 2.2050458 2.3133081 2.7778937 -515.54045 0 402100 -515.54045 -515.54045 -0.61478103 -0.73197154 -0.11170535 -1.0006662 -515.54045 0 402200 -515.54045 -515.54045 0.0075229499 0.094518855 -0.16302964 0.091079635 -515.54045 0 402229 -515.54045 -515.54045 0.0046191948 0.00074258224 -0.0053447411 0.018459743 -515.54045 0 Loop time of 0.464291 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536851224 -515.540452134 -515.540452134 Force two-norm initial, final = 0.881382 2.09114e-05 Force max component initial, final = 0.832094 1.46099e-05 Final line search alpha, max atom move = 1 1.46099e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37184 | 0.37184 | 0.37184 | 0.0 | 80.09 Neigh | 0.040444 | 0.040444 | 0.040444 | 0.0 | 8.71 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 3.13 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.03693 | | | 7.95 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 = 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 : 402229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402229 -515.47086 -515.47086 349.07056 -111.72659 141.23309 1017.7052 -515.47086 0 402300 -515.47392 -515.47392 -9.7982002 -1.755116 18.793687 -46.433172 -515.47392 0 402400 -515.47396 -515.47396 -2.7889676 -5.2405744 1.1510553 -4.2773839 -515.47396 0 402500 -515.47396 -515.47396 -0.077448289 -0.046706931 0.19106214 -0.37670008 -515.47396 0 402600 -515.47396 -515.47396 0.012231652 0.028936986 -0.012389301 0.020147272 -515.47396 0 402668 -515.47396 -515.47396 -0.013408803 -0.011547352 -0.017388868 -0.011290189 -515.47396 0 Loop time of 0.430828 on 1 procs for 439 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470863073 -515.47396285 -515.47396285 Force two-norm initial, final = 0.847009 2.04457e-05 Force max component initial, final = 0.80581 1.3773e-05 Final line search alpha, max atom move = 1 1.3773e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 79.37 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 9.44 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03408 | | | 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: 19510 ave 19510 max 19510 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 : 402668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402668 -515.41933 -515.41933 386.92557 103.279 120.51466 936.98306 -515.41933 0 402700 -515.42169 -515.42169 -0.24304992 -0.34094112 6.3040773 -6.6922859 -515.42169 0 402800 -515.42191 -515.42191 -1.9591042 -4.7690844 -4.3187951 3.210567 -515.42191 0 402900 -515.42192 -515.42192 -0.29664553 -1.8899806 0.76287933 0.23716473 -515.42192 0 403000 -515.42192 -515.42192 -1.1742396 -2.0637181 -0.53288385 -0.92611698 -515.42192 0 403100 -515.42192 -515.42192 0.26179085 0.32024194 0.37743299 0.087697633 -515.42192 0 403200 -515.42192 -515.42192 0.20172941 0.019188666 0.090155726 0.49584383 -515.42192 0 403300 -515.42192 -515.42192 0.0011137528 -0.0053291737 -0.019190609 0.027861041 -515.42192 0 403334 -515.42192 -515.42192 0.049762424 0.044053493 0.053521152 0.051712628 -515.42192 0 Loop time of 0.624224 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419333399 -515.42191733 -515.42191733 Force two-norm initial, final = 0.778855 7.65186e-05 Force max component initial, final = 0.742134 4.24073e-05 Final line search alpha, max atom move = 1 4.24073e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52508 | 0.52508 | 0.52508 | 0.0 | 84.12 Neigh | 0.027815 | 0.027815 | 0.027815 | 0.0 | 4.46 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 2.92 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.11 Other | | 0.05231 | | | 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 = 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 : 403334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403334 -515.38537 -515.38537 316.90754 127.56656 87.585058 735.57101 -515.38537 0 403400 -515.38686 -515.38686 -6.0581348 8.4166708 -15.874093 -10.716982 -515.38686 0 403500 -515.38692 -515.38692 -6.7248726 -5.6891397 -7.1386178 -7.3468604 -515.38692 0 403600 -515.38692 -515.38692 0.01025217 -0.018289553 -0.094293331 0.14333939 -515.38692 0 403700 -515.38692 -515.38692 -0.008739166 -0.04215664 -0.011235452 0.027174594 -515.38692 0 403800 -515.38692 -515.38692 -0.012970696 -0.024524907 -0.009920678 -0.004466502 -515.38692 0 403900 -515.38692 -515.38692 -0.020029497 -0.039789029 -0.041962854 0.021663392 -515.38692 0 403937 -515.38692 -515.38692 0.031017432 0.054631999 0.064043376 -0.025623078 -515.38692 0 Loop time of 0.561512 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.385370884 -515.386917179 -515.386917179 Force two-norm initial, final = 0.615593 7.18181e-05 Force max component initial, final = 0.582799 5.07574e-05 Final line search alpha, max atom move = 1 5.07574e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46154 | 0.46154 | 0.46154 | 0.0 | 82.20 Neigh | 0.037806 | 0.037806 | 0.037806 | 0.0 | 6.73 Comm | 0.016776 | 0.016776 | 0.016776 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.04473 | | | 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 = 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 : 403937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403937 -515.36467 -515.36467 155.87629 -88.331788 50.840152 505.12049 -515.36467 0 404000 -515.3653 -515.3653 8.2645655 -7.244487 12.915139 19.123045 -515.3653 0 404100 -515.36532 -515.36532 -0.76663264 -2.7510198 0.61235175 -0.16122983 -515.36532 0 404200 -515.36532 -515.36532 -0.0050342939 -0.092821962 -0.20556245 0.28328153 -515.36532 0 404278 -515.36532 -515.36532 0.0015251631 -0.0028006279 0.002095373 0.0052807441 -515.36532 0 Loop time of 0.320315 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364665075 -515.365316933 -515.365316933 Force two-norm initial, final = 0.419206 5.60625e-06 Force max component initial, final = 0.400313 4.1848e-06 Final line search alpha, max atom move = 1 4.1848e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26289 | 0.26289 | 0.26289 | 0.0 | 82.07 Neigh | 0.021791 | 0.021791 | 0.021791 | 0.0 | 6.80 Comm | 0.009717 | 0.009717 | 0.009717 | 0.0 | 3.03 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.10 Other | | 0.02551 | | | 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 = 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 : 404278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404278 -515.35471 -515.35471 127.65288 -39.737459 29.348029 393.34808 -515.35471 0 404300 -515.35496 -515.35496 -9.3207626 0.96901677 -40.200154 11.268849 -515.35496 0 404400 -515.35502 -515.35502 -0.35370777 -0.83194005 -0.096483907 -0.13269934 -515.35502 0 404500 -515.35502 -515.35502 0.7099168 1.1530897 1.1145778 -0.13791711 -515.35502 0 404600 -515.35502 -515.35502 0.026506008 0.057755272 0.01987478 0.0018879719 -515.35502 0 404700 -515.35502 -515.35502 -0.22539417 -0.31489863 -0.10932264 -0.25196123 -515.35502 0 404800 -515.35502 -515.35502 -0.00086771519 -0.0016048363 -0.0041588127 0.0031605034 -515.35502 0 404816 -515.35502 -515.35502 -0.0053277298 -0.010833154 0.00088101321 -0.0060310488 -515.35502 0 Loop time of 0.492232 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 = -515.354705207 -515.355021953 -515.355021953 Force two-norm initial, final = 0.319176 9.92126e-06 Force max component initial, final = 0.311775 8.58772e-06 Final line search alpha, max atom move = 1 8.58772e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 86.25 Neigh | 0.011826 | 0.011826 | 0.011826 | 0.0 | 2.40 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.81 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04144 | | | 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 = 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 : 404816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404816 -515.35638 -515.35638 116.23676 49.843286 9.5352661 289.33174 -515.35638 0 404900 -515.3565 -515.3565 5.3200541 2.5927694 1.5770908 11.790302 -515.3565 0 405000 -515.3565 -515.3565 -1.1130856 -1.9625324 -1.4509042 0.07417985 -515.3565 0 405100 -515.3565 -515.3565 0.0020110532 0.0079729297 -0.015150133 0.013210363 -515.3565 0 405200 -515.3565 -515.3565 0.00080243592 0.0017309222 0.0012283932 -0.00055200765 -515.3565 0 405255 -515.3565 -515.3565 -3.4397741e-06 -1.0069873e-05 -7.4901827e-06 7.2407333e-06 -515.3565 0 Loop time of 0.380287 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356375946 -515.356499484 -515.356499484 Force two-norm initial, final = 0.234247 3.46531e-08 Force max component initial, final = 0.229355 8.61501e-09 Final line search alpha, max atom move = 1 8.61501e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32795 | 0.32795 | 0.32795 | 0.0 | 86.24 Neigh | 0.0086365 | 0.0086365 | 0.0086365 | 0.0 | 2.27 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 2.84 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.11 Other | | 0.03239 | | | 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: 19494 ave 19494 max 19494 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 : 405255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405255 -515.36959 -515.36959 99.893512 136.67466 -8.877885 171.88376 -515.36959 0 405300 -515.36964 -515.36964 4.4559013 4.574211 4.5772102 4.2162826 -515.36964 0 405400 -515.36964 -515.36964 0.67040121 0.059614744 0.78084645 1.1707424 -515.36964 0 405500 -515.36964 -515.36964 0.058092343 0.07796588 0.0094642021 0.086846948 -515.36964 0 405600 -515.36964 -515.36964 0.051712034 0.19403138 0.052404745 -0.091300025 -515.36964 0 405644 -515.36964 -515.36964 0.00024790848 -0.0013752707 0.0015989484 0.00052004769 -515.36964 0 Loop time of 0.346913 on 1 procs for 389 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 = -515.369589344 -515.369642271 -515.369642271 Force two-norm initial, final = 0.177092 7.52828e-06 Force max component initial, final = 0.136266 1.91868e-06 Final line search alpha, max atom move = 1 1.91868e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30007 | 0.30007 | 0.30007 | 0.0 | 86.50 Neigh | 0.0069149 | 0.0069149 | 0.0069149 | 0.0 | 1.99 Comm | 0.0098832 | 0.0098832 | 0.0098832 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.11 Other | | 0.02959 | | | 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 = 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 : 405644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405644 -515.39371 -515.39371 47.941446 158.24742 -26.383685 11.960599 -515.39371 0 405700 -515.39385 -515.39385 0.38518742 0.2313322 0.43803583 0.48619423 -515.39385 0 405768 -515.39385 -515.39385 -0.052213282 -0.058038509 -0.044734638 -0.053866699 -515.39385 0 Loop time of 0.111194 on 1 procs for 124 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 = -515.393711403 -515.393852677 -515.393852677 Force two-norm initial, final = 0.143927 7.51403e-05 Force max component initial, final = 0.125463 4.60127e-05 Final line search alpha, max atom move = 1 4.60127e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093083 | 0.093083 | 0.093083 | 0.0 | 83.71 Neigh | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 4.85 Comm | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 2.99 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.10 Other | | 0.009269 | | | 8.34 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 = 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 : 405768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405768 -515.43051 -515.43051 -122.29603 -63.488292 -47.903666 -255.49615 -515.43051 0 405800 -515.43113 -515.43113 5.0359837 33.113281 -4.798135 -13.207195 -515.43113 0 405900 -515.43116 -515.43116 -0.66332948 0.42042187 -2.3030763 -0.10733401 -515.43116 0 406000 -515.43116 -515.43116 -1.0251975 -2.7868706 0.4087391 -0.69746106 -515.43116 0 406100 -515.43116 -515.43116 -0.020519851 0.013632817 -0.026469161 -0.048723209 -515.43116 0 406147 -515.43116 -515.43116 0.00010594306 -0.00034535655 0.00054930958 0.00011387614 -515.43116 0 Loop time of 0.343859 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430509194 -515.431157936 -515.431157936 Force two-norm initial, final = 0.244522 1.9425e-06 Force max component initial, final = 0.202566 4.3545e-07 Final line search alpha, max atom move = 1 4.3545e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28238 | 0.28238 | 0.28238 | 0.0 | 82.12 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 6.50 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 3.05 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.10 Other | | 0.02821 | | | 8.20 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 = 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 : 406147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406147 -515.48236 -515.48236 -196.6755 -59.355195 -56.753657 -473.91766 -515.48236 0 406200 -515.4836 -515.4836 6.0728305 5.0869008 5.4017246 7.7298662 -515.4836 0 406300 -515.48363 -515.48363 2.2890327 18.193352 7.1250887 -18.451342 -515.48363 0 406400 -515.48363 -515.48363 -0.40070696 -0.63989556 -0.4755868 -0.086638537 -515.48363 0 406500 -515.48363 -515.48363 0.018256139 1.5166936 -0.5850778 -0.87684736 -515.48363 0 406600 -515.48363 -515.48363 0.16445664 -0.43027365 -0.10333145 1.026975 -515.48363 0 406700 -515.48363 -515.48363 0.0076390748 -0.0089352614 -0.0017803352 0.033632821 -515.48363 0 406736 -515.48363 -515.48363 0.0098849941 0.016280234 0.013391622 -1.687438e-05 -515.48363 0 Loop time of 0.53307 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.482359685 -515.483630648 -515.483630648 Force two-norm initial, final = 0.412783 2.86511e-05 Force max component initial, final = 0.375691 1.29038e-05 Final line search alpha, max atom move = 1 1.29038e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44374 | 0.44374 | 0.44374 | 0.0 | 83.24 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 5.29 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.11 Other | | 0.04442 | | | 8.33 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: 19494 ave 19494 max 19494 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 = 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 : 406736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406736 -515.54574 -515.54574 -183.32629 116.91565 -55.291232 -611.60328 -515.54574 0 406800 -515.54737 -515.54737 8.2479051 36.903683 -21.986064 9.826096 -515.54737 0 406900 -515.5474 -515.5474 -0.8006535 -1.0144091 -0.36105423 -1.0264971 -515.5474 0 407000 -515.5474 -515.5474 -1.0841045 -0.53939188 -0.97548944 -1.7374322 -515.5474 0 407100 -515.5474 -515.5474 -0.53758862 -3.7185138 -0.44923897 2.5549869 -515.5474 0 407200 -515.5474 -515.5474 -0.28906921 -0.0090260233 -1.0169739 0.15879228 -515.5474 0 407300 -515.5474 -515.5474 -0.039009522 -0.064363636 -0.0072570249 -0.045407905 -515.5474 0 407400 -515.5474 -515.5474 -0.0077051197 -0.015168617 5.0863788e-06 -0.0079518284 -515.5474 0 407500 -515.5474 -515.5474 -1.5011542e-06 -7.1318734e-06 9.6654477e-07 1.661866e-06 -515.5474 0 407524 -515.5474 -515.5474 -1.9375931e-06 3.2403572e-06 -5.8648835e-06 -3.1882531e-06 -515.5474 0 Loop time of 0.733773 on 1 procs for 788 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545737824 -515.547397046 -515.547397046 Force two-norm initial, final = 0.524706 1.75607e-08 Force max component initial, final = 0.484747 4.64754e-09 Final line search alpha, max atom move = 1 4.64754e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62029 | 0.62029 | 0.62029 | 0.0 | 84.53 Neigh | 0.028599 | 0.028599 | 0.028599 | 0.0 | 3.90 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 2.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06234 | | | 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: 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 : 407524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407524 -515.61588 -515.61588 -249.01524 84.268661 -89.134294 -742.18009 -515.61588 0 407600 -515.61801 -515.61801 4.5788781 4.3815665 7.2806306 2.0744372 -515.61801 0 407700 -515.61805 -515.61805 -2.7055485 -1.7148114 -6.1428315 -0.25900271 -515.61805 0 407800 -515.61805 -515.61805 -0.41247477 -0.071997389 -0.78110111 -0.38432582 -515.61805 0 407900 -515.61805 -515.61805 -7.8737376e-06 -0.00041367429 9.6747323e-05 0.00029330576 -515.61805 0 407990 -515.61805 -515.61805 1.7343292e-09 -6.7158112e-06 -3.9057333e-06 1.0626747e-05 -515.61805 0 Loop time of 0.449183 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615876287 -515.618054711 -515.618054711 Force two-norm initial, final = 0.625925 1.62155e-08 Force max component initial, final = 0.58813 8.42148e-09 Final line search alpha, max atom move = 1 8.42148e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35316 | 0.35316 | 0.35316 | 0.0 | 78.62 Neigh | 0.045785 | 0.045785 | 0.045785 | 0.0 | 10.19 Comm | 0.014534 | 0.014534 | 0.014534 | 0.0 | 3.24 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.11 Other | | 0.03515 | | | 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: 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 = 112 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 : 407990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407990 -515.69035 -515.69035 -260.26686 86.037924 -111.9561 -754.88239 -515.69035 0 408000 -515.69204 -515.69204 -40.292872 -50.461343 6.718997 -77.136272 -515.69204 0 408100 -515.69254 -515.69254 -1.3442981 -2.1150061 -0.91869318 -0.99919508 -515.69254 0 408200 -515.69255 -515.69255 0.80324158 -0.46476168 0.5225232 2.3519632 -515.69255 0 408300 -515.69255 -515.69255 0.32701493 0.17472398 0.26866737 0.53765346 -515.69255 0 408400 -515.69255 -515.69255 0.010213862 -0.007132726 -0.0070749787 0.044849289 -515.69255 0 408500 -515.69255 -515.69255 0.011653215 0.0069072947 -0.0028167216 0.030869072 -515.69255 0 408600 -515.69255 -515.69255 1.9761179e-05 5.5071241e-05 -0.00020056677 0.00020477907 -515.69255 0 408700 -515.69255 -515.69255 2.7439452e-07 2.78499e-07 2.7922402e-07 2.6546053e-07 -515.69255 0 408714 -515.69255 -515.69255 1.917887e-06 1.4779712e-06 1.4271684e-06 2.8485214e-06 -515.69255 0 Loop time of 0.639252 on 1 procs for 724 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 = -515.690354139 -515.692552924 -515.692552924 Force two-norm initial, final = 0.637419 2.78804e-09 Force max component initial, final = 0.598052 2.25686e-09 Final line search alpha, max atom move = 1 2.25686e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5438 | 0.5438 | 0.5438 | 0.0 | 85.07 Neigh | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.54 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.90 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.05349 | | | 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 = 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 : 408714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408714 -515.76118 -515.76118 -178.71061 203.0503 -116.12631 -623.05583 -515.76118 0 408800 -515.76264 -515.76264 -3.7031976 42.563356 -41.364607 -12.308342 -515.76264 0 408900 -515.7627 -515.7627 1.8037788 0.08712073 2.8811198 2.4430958 -515.7627 0 409000 -515.76271 -515.76271 1.1034819 1.2967876 0.070504389 1.9431535 -515.76271 0 409100 -515.76271 -515.76271 -0.65600308 -0.32954061 -0.87557259 -0.76289603 -515.76271 0 409200 -515.76271 -515.76271 -0.0037429317 -0.019379987 -0.006929843 0.015081035 -515.76271 0 409300 -515.76271 -515.76271 -0.0081569017 -0.044571621 0.043430587 -0.023329672 -515.76271 0 409334 -515.76271 -515.76271 -0.0041314916 -0.004612819 0.021084306 -0.028865962 -515.76271 0 Loop time of 0.62411 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 = -515.761175375 -515.762706049 -515.762706049 Force two-norm initial, final = 0.55078 5.29968e-05 Force max component initial, final = 0.493493 2.28654e-05 Final line search alpha, max atom move = 1 2.28654e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49663 | 0.49663 | 0.49663 | 0.0 | 79.57 Neigh | 0.055954 | 0.055954 | 0.055954 | 0.0 | 8.97 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.18 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05094 | | | 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: 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 = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409334 -515.81686 -515.81686 -142.27803 217.54626 -156.03447 -488.34589 -515.81686 0 409400 -515.81774 -515.81774 -21.978966 -36.536711 -2.0931678 -27.307018 -515.81774 0 409500 -515.81778 -515.81778 -1.9129704 -0.98252991 -3.103535 -1.6528464 -515.81778 0 409600 -515.81778 -515.81778 -0.25759535 -0.062495243 -0.70221313 -0.0080776868 -515.81778 0 409700 -515.81778 -515.81778 0.076381812 -0.067969762 -0.39406044 0.69117564 -515.81778 0 409800 -515.81778 -515.81778 -0.0030892573 -0.0044357751 -0.025375521 0.020543524 -515.81778 0 409900 -515.81778 -515.81778 -0.00079942784 -0.00022764018 -0.0013436954 -0.00082694798 -515.81778 0 409915 -515.81778 -515.81778 4.5358346e-05 -9.4679902e-05 0.0003159748 -8.5219862e-05 -515.81778 0 Loop time of 0.531672 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.816861783 -515.817777039 -515.817777039 Force two-norm initial, final = 0.457039 2.70593e-07 Force max component initial, final = 0.386728 2.50209e-07 Final line search alpha, max atom move = 1 2.50209e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44196 | 0.44196 | 0.44196 | 0.0 | 83.13 Neigh | 0.028901 | 0.028901 | 0.028901 | 0.0 | 5.44 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.04413 | | | 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: 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 = 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 : 409915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409915 -515.84838 -515.84838 -175.82314 121.03052 -187.78926 -460.71068 -515.84838 0 410000 -515.84897 -515.84897 -6.0635552 -8.2774068 -3.1556862 -6.7575727 -515.84897 0 410100 -515.84898 -515.84898 0.50187133 -0.92109111 1.6788274 0.74787773 -515.84898 0 410200 -515.84898 -515.84898 -0.011000064 0.16140763 -0.11925426 -0.075153569 -515.84898 0 410258 -515.84898 -515.84898 -0.0023796222 -0.0035563294 0.0013814596 -0.0049639968 -515.84898 0 Loop time of 0.314727 on 1 procs for 343 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 = -515.848382859 -515.848980922 -515.848980922 Force two-norm initial, final = 0.412867 7.29306e-06 Force max component initial, final = 0.364794 3.93071e-06 Final line search alpha, max atom move = 1 3.93071e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26188 | 0.26188 | 0.26188 | 0.0 | 83.21 Neigh | 0.016808 | 0.016808 | 0.016808 | 0.0 | 5.34 Comm | 0.0094798 | 0.0094798 | 0.0094798 | 0.0 | 3.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.10 Other | | 0.02618 | | | 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: 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 = 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 : 410258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410258 -515.85075 -515.85075 -139.83099 46.735663 -152.73003 -313.4986 -515.85075 0 410300 -515.8509 -515.8509 -4.6655756 -17.057238 0.080083275 2.9804284 -515.8509 0 410400 -515.85093 -515.85093 0.32706703 -2.4607209 2.6679097 0.77401237 -515.85093 0 410500 -515.85093 -515.85093 -0.99264624 -0.87033389 -2.5790771 0.47147222 -515.85093 0 410600 -515.85093 -515.85093 -0.54028366 -0.45292395 -1.2281444 0.060217317 -515.85093 0 410637 -515.85093 -515.85093 -0.050312108 -0.091202275 0.033780886 -0.093514934 -515.85093 0 Loop time of 0.359906 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85075346 -515.850930361 -515.850930361 Force two-norm initial, final = 0.279831 0.000118161 Force max component initial, final = 0.248188 7.40341e-05 Final line search alpha, max atom move = 1 7.40341e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29389 | 0.29389 | 0.29389 | 0.0 | 81.66 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 6.73 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 3.08 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.11 Other | | 0.03024 | | | 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: 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 = 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 : 410637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410637 -515.8209 -515.8209 -36.871879 -13.884255 -93.193584 -3.5377979 -515.8209 0 410700 -515.82106 -515.82106 3.9635665 -0.41609436 6.5072202 5.7995735 -515.82106 0 410800 -515.82106 -515.82106 0.00094367659 0.014997328 0.0016276445 -0.013793943 -515.82106 0 410900 -515.82106 -515.82106 0.0084898503 0.0086914776 0.0079677769 0.0088102963 -515.82106 0 410949 -515.82106 -515.82106 -1.7794984e-06 6.6209287e-06 9.978314e-06 -2.1937738e-05 -515.82106 0 Loop time of 0.281787 on 1 procs for 312 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 = -515.820896893 -515.821057192 -515.821057192 Force two-norm initial, final = 0.104597 3.46211e-08 Force max component initial, final = 0.0737692 1.73648e-08 Final line search alpha, max atom move = 1 1.73648e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24309 | 0.24309 | 0.24309 | 0.0 | 86.27 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 1.69 Comm | 0.0081787 | 0.0081787 | 0.0081787 | 0.0 | 2.90 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.11 Other | | 0.02537 | | | 9.00 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 = 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 : 410949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410949 -515.75991 -515.75991 89.16745 -62.543986 -25.192931 355.23927 -515.75991 0 411000 -515.76092 -515.76092 -21.659138 40.366754 -67.14625 -38.197917 -515.76092 0 411100 -515.76096 -515.76096 1.2655567 1.2117232 0.96730335 1.6176434 -515.76096 0 411200 -515.76096 -515.76096 -0.47153565 -0.15594099 -0.81547269 -0.44319326 -515.76096 0 411300 -515.76096 -515.76096 -0.26342492 -0.27527427 -0.24952725 -0.26547326 -515.76096 0 411400 -515.76096 -515.76096 -0.0023572717 0.0053191537 -0.029122474 0.016731505 -515.76096 0 Loop time of 0.404662 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759913775 -515.760956901 -515.760956901 Force two-norm initial, final = 0.324608 2.82046e-05 Force max component initial, final = 0.281196 2.30554e-05 Final line search alpha, max atom move = 1 2.30554e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33806 | 0.33806 | 0.33806 | 0.0 | 83.54 Neigh | 0.020301 | 0.020301 | 0.020301 | 0.0 | 5.02 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 2.99 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.10 Other | | 0.03372 | | | 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: 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 = 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 : 411400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411400 -515.6744 -515.6744 208.78121 -80.691918 39.0415 667.99403 -515.6744 0 411500 -515.67687 -515.67687 -3.9822259 3.0354058 -8.0953918 -6.8866915 -515.67687 0 411600 -515.67689 -515.67689 -0.29724521 1.1452802 -0.12055687 -1.916459 -515.67689 0 411700 -515.67689 -515.67689 0.39907117 0.12408311 0.58890721 0.4842232 -515.67689 0 411800 -515.67689 -515.67689 -0.062678136 -0.083348142 0.039413453 -0.14409972 -515.67689 0 411809 -515.67689 -515.67689 -0.039120144 -0.035448195 -0.13234322 0.050430989 -515.67689 0 Loop time of 0.381235 on 1 procs for 409 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 = -515.67439716 -515.676885991 -515.676885991 Force two-norm initial, final = 0.578737 0.000121443 Force max component initial, final = 0.528836 0.000104795 Final line search alpha, max atom move = 1 0.000104795 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30923 | 0.30923 | 0.30923 | 0.0 | 81.11 Neigh | 0.02873 | 0.02873 | 0.02873 | 0.0 | 7.54 Comm | 0.011972 | 0.011972 | 0.011972 | 0.0 | 3.14 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.10 Other | | 0.03087 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 411809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411809 -515.57426 -515.57426 336.91894 -24.680333 118.95654 916.48062 -515.57426 0 411900 -515.57805 -515.57805 -38.768722 -61.392127 -4.3564114 -50.557628 -515.57805 0 412000 -515.57811 -515.57811 5.5159312 8.9218163 3.0483167 4.5776607 -515.57811 0 412100 -515.57811 -515.57811 0.57428944 0.10427646 0.33487486 1.283717 -515.57811 0 412200 -515.57811 -515.57811 0.00023324412 -0.0019401681 -0.0012965569 0.0039364574 -515.57811 0 412300 -515.57811 -515.57811 2.8338141e-05 8.9248697e-05 -6.7259926e-05 6.3025651e-05 -515.57811 0 412400 -515.57811 -515.57811 3.2592623e-06 3.9449322e-06 2.2698732e-06 3.5629815e-06 -515.57811 0 412500 -515.57811 -515.57811 2.9022309e-08 6.6220808e-08 -5.3713091e-08 7.455921e-08 -515.57811 0 412532 -515.57811 -515.57811 -6.365108e-09 -2.2379582e-08 -7.7023744e-09 1.0986633e-08 -515.57811 0 Loop time of 0.634369 on 1 procs for 723 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574261878 -515.578109454 -515.578109454 Force two-norm initial, final = 0.783056 2.20872e-11 Force max component initial, final = 0.725728 1.77288e-11 Final line search alpha, max atom move = 1 1.77288e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52505 | 0.52505 | 0.52505 | 0.0 | 82.77 Neigh | 0.038724 | 0.038724 | 0.038724 | 0.0 | 6.10 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 3.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05069 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 412532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412532 -515.46951 -515.46951 384.52762 -7.7671053 143.03795 1018.312 -515.46951 0 412600 -515.4739 -515.4739 -32.380144 46.205825 -90.027643 -53.318614 -515.4739 0 412700 -515.47401 -515.47401 2.9997666 2.8306935 7.4378878 -1.2692817 -515.47401 0 412800 -515.47401 -515.47401 -2.6865497 -6.5131381 -1.9245289 0.37801785 -515.47401 0 412900 -515.47401 -515.47401 0.63200428 0.88453676 0.7743995 0.23707657 -515.47401 0 413000 -515.47401 -515.47401 -0.032307853 0.054021713 -0.2061115 0.055166226 -515.47401 0 413075 -515.47401 -515.47401 0.0011955004 0.0042468041 -0.0016848547 0.0010245519 -515.47401 0 Loop time of 0.504574 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 = -515.469509052 -515.474008852 -515.474008852 Force two-norm initial, final = 0.86897 3.84462e-06 Force max component initial, final = 0.806618 3.36535e-06 Final line search alpha, max atom move = 1 3.36535e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41047 | 0.41047 | 0.41047 | 0.0 | 81.35 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 7.37 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 3.06 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04083 | | | 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 = 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 : 413075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413075 -515.43346 -515.43346 195.12043 85.843175 -69.078519 568.59663 -515.43346 0 413100 -515.43435 -515.43435 0.81980293 -25.8953 21.940751 6.4139584 -515.43435 0 413200 -515.43446 -515.43446 -0.89547922 -1.0731841 -2.8589028 1.2456492 -515.43446 0 413300 -515.43446 -515.43446 1.6616534 5.2948346 1.0545072 -1.3643816 -515.43446 0 413400 -515.43446 -515.43446 0.035065347 -0.025264255 -0.021752865 0.15221316 -515.43446 0 413450 -515.43446 -515.43446 -0.0043294724 -0.0055814297 -0.006037695 -0.0013692925 -515.43446 0 Loop time of 0.355052 on 1 procs for 375 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.433459413 -515.434462891 -515.434462891 Force two-norm initial, final = 0.475991 6.63679e-06 Force max component initial, final = 0.450547 4.78526e-06 Final line search alpha, max atom move = 1 4.78526e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2934 | 0.2934 | 0.2934 | 0.0 | 82.64 Neigh | 0.021309 | 0.021309 | 0.021309 | 0.0 | 6.00 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 3.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.10 Other | | 0.02925 | | | 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 = 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 : 413450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413450 -515.32206 -515.32206 277.11492 -218.54889 57.527623 992.36602 -515.32206 0 413500 -515.32622 -515.32622 -23.517376 -49.918722 49.33115 -69.964557 -515.32622 0 413600 -515.32637 -515.32637 1.3029444 -0.75464193 3.1125099 1.5509652 -515.32637 0 413700 -515.32637 -515.32637 -0.44066655 0.42121135 -0.056807347 -1.6864037 -515.32637 0 413800 -515.32637 -515.32637 0.027859976 0.21724542 0.16873349 -0.30239898 -515.32637 0 413866 -515.32637 -515.32637 -0.029021724 -0.041361757 -0.020260946 -0.025442469 -515.32637 0 Loop time of 0.392185 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322060631 -515.326373409 -515.326373409 Force two-norm initial, final = 0.858885 4.57098e-05 Force max component initial, final = 0.786472 3.2794e-05 Final line search alpha, max atom move = 1 3.2794e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32225 | 0.32225 | 0.32225 | 0.0 | 82.17 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 6.53 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 3.05 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.0319 | | | 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: 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 = 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 : 413866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413866 -515.21763 -515.21763 289.39047 -186.99253 63.582587 991.58134 -515.21763 0 413900 -515.22149 -515.22149 165.60397 126.36368 203.06698 167.38123 -515.22149 0 414000 -515.22179 -515.22179 1.8594907 1.3260732 2.5052182 1.7471808 -515.22179 0 414100 -515.22179 -515.22179 -0.22173795 -1.3263534 0.41733384 0.24380572 -515.22179 0 414200 -515.22179 -515.22179 -0.026646224 -0.12745882 -0.16915775 0.2166779 -515.22179 0 414300 -515.22179 -515.22179 -0.0038584086 0.026807082 -0.010690958 -0.027691349 -515.22179 0 414382 -515.22179 -515.22179 0.0022892169 0.0011313353 0.0032238662 0.0025124492 -515.22179 0 Loop time of 0.466258 on 1 procs for 516 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 = -515.217625548 -515.221788259 -515.221788259 Force two-norm initial, final = 0.850041 3.39464e-06 Force max component initial, final = 0.786076 2.55647e-06 Final line search alpha, max atom move = 1 2.55647e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38706 | 0.38706 | 0.38706 | 0.0 | 83.01 Neigh | 0.027033 | 0.027033 | 0.027033 | 0.0 | 5.80 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.03771 | | | 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 = 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 : 414382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414382 -515.12321 -515.12321 339.06214 -39.520352 80.046211 976.66056 -515.12321 0 414400 -515.12637 -515.12637 0.07445507 -72.167618 -29.972693 102.36368 -515.12637 0 414500 -515.12715 -515.12715 -9.9704332 -19.26187 -13.833297 3.1838673 -515.12715 0 414600 -515.12715 -515.12715 -2.1958729 -5.3902442 3.2273969 -4.4247714 -515.12715 0 414700 -515.12715 -515.12715 -0.90904021 -2.8317512 -0.59634299 0.70097355 -515.12715 0 414800 -515.12715 -515.12715 0.056620899 0.091299833 -0.41005059 0.48861345 -515.12715 0 414900 -515.12715 -515.12715 0.0025791513 -0.00024286192 0.0078684266 0.00011188907 -515.12715 0 415000 -515.12715 -515.12715 2.8314115e-07 1.7336229e-05 -4.9504032e-06 -1.1536402e-05 -515.12715 0 415100 -515.12715 -515.12715 -8.7278652e-07 -1.3585752e-06 -9.9683765e-07 -2.6294671e-07 -515.12715 0 415136 -515.12715 -515.12715 -9.8355086e-08 -8.0317809e-07 6.0522755e-07 -9.7114714e-08 -515.12715 0 Loop time of 0.71774 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123209178 -515.127153939 -515.127153939 Force two-norm initial, final = 0.822094 8.05578e-10 Force max component initial, final = 0.77449 6.37173e-10 Final line search alpha, max atom move = 1 6.37173e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60572 | 0.60572 | 0.60572 | 0.0 | 84.39 Neigh | 0.028243 | 0.028243 | 0.028243 | 0.0 | 3.93 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 2.93 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.11 Other | | 0.06183 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 415136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415136 -515.04535 -515.04535 387.8795 155.07557 75.889879 932.67305 -515.04535 0 415200 -515.04882 -515.04882 25.911509 -28.095538 78.964412 26.865654 -515.04882 0 415300 -515.04892 -515.04892 -2.0730094 -8.9079488 1.6431988 1.0457217 -515.04892 0 415400 -515.04892 -515.04892 -1.2974932 -1.7499859 -2.5595403 0.41704669 -515.04892 0 415500 -515.04892 -515.04892 0.24994819 -0.081047444 1.6466923 -0.81580033 -515.04892 0 415600 -515.04892 -515.04892 -0.00077229077 -0.0040369707 0.0053280578 -0.0036079593 -515.04892 0 415700 -515.04892 -515.04892 -0.00096697972 -0.0014212845 -0.0010803445 -0.00039931011 -515.04892 0 415709 -515.04892 -515.04892 -0.0018995501 -0.0019676484 -0.0024736025 -0.0012573995 -515.04892 0 Loop time of 0.541913 on 1 procs for 573 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 = -515.045345787 -515.048919929 -515.048919929 Force two-norm initial, final = 0.790084 2.74341e-06 Force max component initial, final = 0.739875 1.96315e-06 Final line search alpha, max atom move = 1 1.96315e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44736 | 0.44736 | 0.44736 | 0.0 | 82.55 Neigh | 0.032534 | 0.032534 | 0.032534 | 0.0 | 6.00 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 3.02 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.11 Other | | 0.04498 | | | 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: 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 = 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 : 415709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415709 -514.9893 -514.9893 365.08649 242.85109 33.569169 818.83921 -514.9893 0 415800 -514.992 -514.992 -16.8459 -58.968814 3.8227288 4.6083842 -514.992 0 415900 -514.99202 -514.99202 1.150015 1.3764791 -2.1279684 4.2015343 -514.99202 0 416000 -514.99202 -514.99202 0.39295138 0.27589483 0.16151708 0.74144224 -514.99202 0 416100 -514.99202 -514.99202 0.17059587 0.098383795 0.23621186 0.17719195 -514.99202 0 416200 -514.99202 -514.99202 0.11262263 0.10792937 -0.03473292 0.26467144 -514.99202 0 416300 -514.99202 -514.99202 0.039207164 0.13915284 -0.040399202 0.018867857 -514.99202 0 416400 -514.99202 -514.99202 0.027702679 0.0094573702 0.0026082767 0.071042389 -514.99202 0 416500 -514.99202 -514.99202 -2.5453364e-05 -7.459487e-05 0.00032614568 -0.0003279109 -514.99202 0 416600 -514.99202 -514.99202 2.3657776e-06 3.081732e-06 2.1686882e-06 1.8469125e-06 -514.99202 0 416612 -514.99202 -514.99202 -1.6125142e-06 2.0960453e-07 -1.2454133e-06 -3.8017339e-06 -514.99202 0 Loop time of 0.824341 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989296985 -514.992017789 -514.992017789 Force two-norm initial, final = 0.706291 3.38285e-09 Force max component initial, final = 0.649842 3.01721e-09 Final line search alpha, max atom move = 1 3.01721e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70285 | 0.70285 | 0.70285 | 0.0 | 85.26 Neigh | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.34 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 2.86 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.11 Other | | 0.06928 | | | 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: 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 = 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 : 416612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416612 -514.95391 -514.95391 189.98488 -5.3422248 -12.959726 588.25659 -514.95391 0 416700 -514.95518 -514.95518 -33.785616 -9.4394875 -65.524694 -26.392666 -514.95518 0 416800 -514.95521 -514.95521 -0.23967579 -0.091155541 -0.28215816 -0.34571365 -514.95521 0 416900 -514.95521 -514.95521 -0.017907854 -0.0223697 -0.028232203 -0.0031216601 -514.95521 0 416934 -514.95521 -514.95521 -0.030442891 -0.021953883 -0.036945448 -0.032429341 -514.95521 0 Loop time of 0.306821 on 1 procs for 322 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 = -514.953912798 -514.955206787 -514.955206787 Force two-norm initial, final = 0.483458 5.13022e-05 Force max component initial, final = 0.467039 2.93408e-05 Final line search alpha, max atom move = 1 2.93408e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24595 | 0.24595 | 0.24595 | 0.0 | 80.16 Neigh | 0.026888 | 0.026888 | 0.026888 | 0.0 | 8.76 Comm | 0.0095217 | 0.0095217 | 0.0095217 | 0.0 | 3.10 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.10 Other | | 0.0241 | | | 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 = 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 : 416934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416934 -514.93424 -514.93424 108.39336 -66.36011 -27.930686 419.47087 -514.93424 0 417000 -514.93478 -514.93478 -6.0335891 -5.9597271 -14.522731 2.3816909 -514.93478 0 417100 -514.9348 -514.9348 0.18903676 0.080060043 0.051648712 0.43540154 -514.9348 0 417200 -514.9348 -514.9348 -0.014215744 0.010774833 -0.085106572 0.031684505 -514.9348 0 417246 -514.9348 -514.9348 -0.0010188081 -0.00085660457 0.0016055067 -0.0038053263 -514.9348 0 Loop time of 0.308531 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934236183 -514.934796026 -514.934796026 Force two-norm initial, final = 0.345451 4.22701e-06 Force max component initial, final = 0.33312 3.02182e-06 Final line search alpha, max atom move = 1 3.02182e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24703 | 0.24703 | 0.24703 | 0.0 | 80.07 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 8.69 Comm | 0.0096736 | 0.0096736 | 0.0096736 | 0.0 | 3.14 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.10 Other | | 0.02463 | | | 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: 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 : 417246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417246 -514.93059 -514.93059 90.616442 11.556046 -11.573744 271.86702 -514.93059 0 417300 -514.93075 -514.93075 53.556587 28.182714 64.433107 68.05394 -514.93075 0 417400 -514.93076 -514.93076 0.14803263 0.27923854 0.033481316 0.13137805 -514.93076 0 417500 -514.93076 -514.93076 0.10339385 0.027644827 0.19153361 0.091003116 -514.93076 0 417600 -514.93076 -514.93076 -0.10177031 -0.099699938 -0.13235631 -0.073254683 -514.93076 0 417671 -514.93076 -514.93076 0.047578329 0.073456708 0.023692327 0.045585953 -514.93076 0 Loop time of 0.405223 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930590984 -514.930764546 -514.930764546 Force two-norm initial, final = 0.218664 7.16696e-05 Force max component initial, final = 0.215938 5.83519e-05 Final line search alpha, max atom move = 1 5.83519e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33481 | 0.33481 | 0.33481 | 0.0 | 82.62 Neigh | 0.025046 | 0.025046 | 0.025046 | 0.0 | 6.18 Comm | 0.012095 | 0.012095 | 0.012095 | 0.0 | 2.98 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.03282 | | | 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 = 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 : 417671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417671 -514.94276 -514.94276 56.41171 84.896956 11.025195 73.31298 -514.94276 0 417700 -514.94278 -514.94278 -0.53130963 -1.0199155 -0.68051059 0.10649721 -514.94278 0 417800 -514.94278 -514.94278 0.084049226 -0.03146548 0.04544381 0.23816935 -514.94278 0 417900 -514.94278 -514.94278 0.00037383354 0.00032863051 0.00071123474 8.1635376e-05 -514.94278 0 417918 -514.94278 -514.94278 0.0013067632 0.0014787122 0.00058292239 0.001858655 -514.94278 0 Loop time of 0.206391 on 1 procs for 247 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 = -514.942764741 -514.942778257 -514.942778257 Force two-norm initial, final = 0.0913063 2.07209e-06 Force max component initial, final = 0.0674394 1.47647e-06 Final line search alpha, max atom move = 1 1.47647e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18133 | 0.18133 | 0.18133 | 0.0 | 87.86 Neigh | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 1.13 Comm | 0.0055873 | 0.0055873 | 0.0055873 | 0.0 | 2.71 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.11 Other | | 0.01687 | | | 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 = 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 : 417918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417918 -514.96956 -514.96956 -14.80215 132.14584 9.8769168 -186.42921 -514.96956 0 418000 -514.96979 -514.96979 -1.9082201 -1.3169673 -0.57635776 -3.8313351 -514.96979 0 418100 -514.96979 -514.96979 0.89075601 0.046484212 0.97985754 1.6459263 -514.96979 0 418200 -514.96979 -514.96979 -0.52321304 -0.23690369 -1.4962726 0.16353713 -514.96979 0 418300 -514.96979 -514.96979 -0.0031160359 0.032559674 -0.030550781 -0.011357001 -514.96979 0 418400 -514.96979 -514.96979 -4.7618853e-06 5.9944478e-05 -2.0234332e-05 -5.3995802e-05 -514.96979 0 418500 -514.96979 -514.96979 -1.3673835e-06 -9.4959239e-06 9.0686519e-06 -3.6748787e-06 -514.96979 0 418600 -514.96979 -514.96979 -5.8744742e-08 -8.9245236e-08 9.1351933e-09 -9.6124182e-08 -514.96979 0 418631 -514.96979 -514.96979 -2.2336413e-09 -7.3084517e-10 -4.5201548e-09 -1.4499238e-09 -514.96979 0 Loop time of 0.655139 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969562768 -514.969790976 -514.969790976 Force two-norm initial, final = 0.191853 4.81813e-12 Force max component initial, final = 0.148098 3.5906e-12 Final line search alpha, max atom move = 1 3.5906e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56127 | 0.56127 | 0.56127 | 0.0 | 85.67 Neigh | 0.01964 | 0.01964 | 0.01964 | 0.0 | 3.00 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.05464 | | | 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 = 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 : 418631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418631 -515.01018 -515.01018 -186.87584 -1.2348622 -34.714389 -524.67827 -515.01018 0 418700 -515.01129 -515.01129 -8.4713479 -17.492482 13.782225 -21.703787 -515.01129 0 418800 -515.01132 -515.01132 -0.84028126 -0.29066321 -2.0090519 -0.22112871 -515.01132 0 418900 -515.01132 -515.01132 -0.30626113 -0.32554953 -0.57476191 -0.018471946 -515.01132 0 419000 -515.01132 -515.01132 -0.252526 -0.35754185 -0.4195327 0.019496541 -515.01132 0 419100 -515.01132 -515.01132 -0.0011660106 -0.0045990692 -0.0026144212 0.0037154586 -515.01132 0 419180 -515.01132 -515.01132 -3.9133476e-05 -0.0010846749 0.0020211739 -0.0010538994 -515.01132 0 Loop time of 0.518845 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010182854 -515.011320721 -515.011320721 Force two-norm initial, final = 0.435944 2.09238e-06 Force max component initial, final = 0.416775 1.60514e-06 Final line search alpha, max atom move = 1 1.60514e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43542 | 0.43542 | 0.43542 | 0.0 | 83.92 Neigh | 0.023815 | 0.023815 | 0.023815 | 0.0 | 4.59 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04361 | | | 8.41 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: 19494 ave 19494 max 19494 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 : 419180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419180 -515.06848 -515.06848 -413.99359 -268.83468 -94.646488 -878.49959 -515.06848 0 419200 -515.07087 -515.07087 14.466507 -31.318972 61.311397 13.407097 -515.07087 0 419300 -515.07146 -515.07146 6.1383184 -10.503973 15.653242 13.265686 -515.07146 0 419400 -515.07146 -515.07146 -0.13289711 -0.42938465 0.37944798 -0.34875467 -515.07146 0 419500 -515.07146 -515.07146 -0.39265287 -0.38733194 -0.4199115 -0.37071517 -515.07146 0 419600 -515.07146 -515.07146 -0.064744865 -0.098834378 -0.033400418 -0.061999798 -515.07146 0 419700 -515.07146 -515.07146 -1.6447093e-05 -0.00029150918 0.00031026671 -6.8098806e-05 -515.07146 0 419800 -515.07146 -515.07146 -3.0200181e-07 -5.059399e-06 8.4054899e-06 -4.2520964e-06 -515.07146 0 419900 -515.07146 -515.07146 -2.4105817e-07 -3.0475031e-07 -1.4673798e-07 -2.7168624e-07 -515.07146 0 419972 -515.07146 -515.07146 -3.0635969e-09 -6.1791161e-09 -1.1783035e-09 -1.8333712e-09 -515.07146 0 Loop time of 0.710162 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068479077 -515.071461124 -515.071461124 Force two-norm initial, final = 0.75992 8.51325e-12 Force max component initial, final = 0.697674 4.90556e-12 Final line search alpha, max atom move = 1 4.90556e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60722 | 0.60722 | 0.60722 | 0.0 | 85.51 Neigh | 0.023188 | 0.023188 | 0.023188 | 0.0 | 3.27 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.05867 | | | 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 = 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 : 419972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419972 -515.14712 -515.14712 -452.82164 -189.21013 -112.47293 -1056.7818 -515.14712 0 420000 -515.15088 -515.15088 6.0265595 39.843388 -10.752712 -11.010998 -515.15088 0 420100 -515.15137 -515.15137 0.96312741 6.4797928 0.5191182 -4.1095288 -515.15137 0 420200 -515.15138 -515.15138 3.2695774 7.3390978 -0.52114322 2.9907775 -515.15138 0 420300 -515.15138 -515.15138 -0.047415866 -0.071732629 0.12270141 -0.19321638 -515.15138 0 420371 -515.15138 -515.15138 0.0022973778 0.061980347 0.043114549 -0.098202762 -515.15138 0 Loop time of 0.388185 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147118892 -515.151376148 -515.151376148 Force two-norm initial, final = 0.889724 9.90165e-05 Force max component initial, final = 0.838909 7.79561e-05 Final line search alpha, max atom move = 1 7.79561e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 80.34 Neigh | 0.03345 | 0.03345 | 0.03345 | 0.0 | 8.62 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 3.10 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.10 Other | | 0.03042 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 420371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420371 -515.2418 -515.2418 -412.36618 -2.7019629 -98.59546 -1135.8011 -515.2418 0 420400 -515.24604 -515.24604 -68.870025 -93.291226 -78.181972 -35.136878 -515.24604 0 420500 -515.24669 -515.24669 -9.1063164 -2.854204 -17.628728 -6.8360166 -515.24669 0 420600 -515.24671 -515.24671 -0.73081828 6.1483668 -5.5060266 -2.834795 -515.24671 0 420700 -515.24671 -515.24671 4.2217857 2.189296 3.578856 6.897205 -515.24671 0 420800 -515.24671 -515.24671 0.57151194 0.64920882 0.31814011 0.7471869 -515.24671 0 420900 -515.24671 -515.24671 0.0011960948 -0.016606515 0.0059520946 0.014242704 -515.24671 0 421000 -515.24671 -515.24671 0.00038905227 -0.00020678327 0.0028374463 -0.0014635062 -515.24671 0 421100 -515.24671 -515.24671 2.0755379e-05 2.0818206e-05 2.0943617e-05 2.0504312e-05 -515.24671 0 421199 -515.24671 -515.24671 -5.9251524e-08 -6.4855458e-08 -9.4100627e-08 -1.8798486e-08 -515.24671 0 Loop time of 0.768837 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.24179672 -515.246709421 -515.246709421 Force two-norm initial, final = 0.941819 9.41746e-11 Force max component initial, final = 0.901218 7.46338e-11 Final line search alpha, max atom move = 1 7.46338e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6425 | 0.6425 | 0.6425 | 0.0 | 83.57 Neigh | 0.040058 | 0.040058 | 0.040058 | 0.0 | 5.21 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 2.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.06264 | | | 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 = 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 : 421199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421199 -515.34615 -515.34615 -372.70428 131.60837 -78.312736 -1171.4085 -515.34615 0 421200 -515.34635 -515.34635 251.64577 382.17739 298.8748 73.885115 -515.34635 0 421300 -515.35138 -515.35138 -9.8729091 -13.554622 -20.564047 4.4999417 -515.35138 0 421400 -515.3514 -515.3514 -0.27279137 0.57568906 -0.26852085 -1.1255423 -515.3514 0 421500 -515.3514 -515.3514 0.52815805 0.10429406 0.80304899 0.67713109 -515.3514 0 421600 -515.3514 -515.3514 0.0021701512 -0.001196164 0.0063222919 0.0013843258 -515.3514 0 421628 -515.3514 -515.3514 0.0001698124 -0.00019033494 0.00031349785 0.0003862743 -515.3514 0 Loop time of 0.418832 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346150706 -515.351399039 -515.351399039 Force two-norm initial, final = 0.977336 2.6333e-06 Force max component initial, final = 0.929063 4.94432e-07 Final line search alpha, max atom move = 1 4.94432e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33707 | 0.33707 | 0.33707 | 0.0 | 80.48 Neigh | 0.035249 | 0.035249 | 0.035249 | 0.0 | 8.42 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 3.08 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.10 Other | | 0.0331 | | | 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 = 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 : 421628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421628 -515.45378 -515.45378 -373.49483 140.85954 -72.6259 -1188.7181 -515.45378 0 421700 -515.45915 -515.45915 -54.807017 -63.494637 -43.262145 -57.664269 -515.45915 0 421800 -515.45925 -515.45925 0.88880108 -0.63224075 8.271582 -4.972938 -515.45925 0 421900 -515.45925 -515.45925 -0.55019212 0.32798499 -1.3709233 -0.60763805 -515.45925 0 422000 -515.45925 -515.45925 0.020911327 0.13575474 0.018931581 -0.091952339 -515.45925 0 422100 -515.45925 -515.45925 0.26725578 0.18800275 0.37580395 0.23796063 -515.45925 0 422200 -515.45925 -515.45925 0.025483698 0.029288546 0.0053087096 0.041853839 -515.45925 0 422246 -515.45925 -515.45925 0.0010243793 -0.00029868985 0.00095032885 0.0024214988 -515.45925 0 Loop time of 0.578662 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453775704 -515.459249073 -515.459249073 Force two-norm initial, final = 0.994272 2.89216e-06 Force max component initial, final = 0.942415 1.92e-06 Final line search alpha, max atom move = 1 1.92e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47557 | 0.47557 | 0.47557 | 0.0 | 82.18 Neigh | 0.039488 | 0.039488 | 0.039488 | 0.0 | 6.82 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 3.01 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.04551 | | | 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 = 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 : 422246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422246 -515.56135 -515.56135 -463.69235 -52.089858 -113.64967 -1225.3375 -515.56135 0 422300 -515.56707 -515.56707 103.2398 186.46901 252.38633 -129.13595 -515.56707 0 422400 -515.56723 -515.56723 -1.1845598 -11.955115 -0.35376573 8.7552013 -515.56723 0 422500 -515.56725 -515.56725 10.630139 7.8310972 4.5053577 19.553963 -515.56725 0 422600 -515.56725 -515.56725 -4.6437046 1.86021 -4.7785358 -11.012788 -515.56725 0 422700 -515.56725 -515.56725 0.0941035 -0.70969105 0.18380372 0.80819783 -515.56725 0 422777 -515.56725 -515.56725 -0.017984545 -0.028658753 -0.019782539 -0.0055123426 -515.56725 0 Loop time of 0.535811 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561348799 -515.567251311 -515.567251311 Force two-norm initial, final = 1.02349 3.14137e-05 Force max component initial, final = 0.97107 2.26996e-05 Final line search alpha, max atom move = 1 2.26996e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41177 | 0.41177 | 0.41177 | 0.0 | 76.85 Neigh | 0.065658 | 0.065658 | 0.065658 | 0.0 | 12.25 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.27 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04031 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 153 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 : 422777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422777 -515.66625 -515.66625 -519.41799 -128.12324 -85.387328 -1344.7434 -515.66625 0 422800 -515.67156 -515.67156 -93.652914 69.538304 -507.32741 156.83037 -515.67156 0 422900 -515.67284 -515.67284 -13.289667 -8.3063089 -20.207368 -11.355325 -515.67284 0 423000 -515.67287 -515.67287 0.98818263 4.7603598 0.13095439 -1.9267663 -515.67287 0 423100 -515.67287 -515.67287 -0.30248027 -0.46270702 0.17811999 -0.62285377 -515.67287 0 423200 -515.67287 -515.67287 -0.92840589 -1.2661136 -0.71937964 -0.79972438 -515.67287 0 423300 -515.67287 -515.67287 -0.16747195 -0.72242233 0.090921413 0.12908507 -515.67287 0 423400 -515.67287 -515.67287 -0.047762165 0.086721485 -0.083099737 -0.14690824 -515.67287 0 423500 -515.67287 -515.67287 -0.045971553 -0.059414411 -0.073858633 -0.0046416135 -515.67287 0 423600 -515.67287 -515.67287 2.6109434e-05 2.7911453e-05 1.1591351e-05 3.8825498e-05 -515.67287 0 423700 -515.67287 -515.67287 2.4634599e-07 -8.5313402e-06 7.7336637e-06 1.5367144e-06 -515.67287 0 423720 -515.67287 -515.67287 1.4936165e-07 4.6394374e-06 -1.5173706e-06 -2.6739819e-06 -515.67287 0 Loop time of 0.900845 on 1 procs for 943 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 = -515.66625275 -515.672870387 -515.672870387 Force two-norm initial, final = 1.11501 4.42753e-09 Force max component initial, final = 1.06523 3.67291e-09 Final line search alpha, max atom move = 1 3.67291e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75468 | 0.75468 | 0.75468 | 0.0 | 83.77 Neigh | 0.044792 | 0.044792 | 0.044792 | 0.0 | 4.97 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 2.93 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.07387 | | | 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 = 109 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 : 423720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423720 -515.76441 -515.76441 -508.36986 -126.58753 -8.1821235 -1390.3399 -515.76441 0 423800 -515.77047 -515.77047 -16.578922 -26.766697 -43.769993 20.799925 -515.77047 0 423900 -515.7706 -515.7706 -4.0775355 -1.9581384 -5.3472226 -4.9272455 -515.7706 0 424000 -515.77061 -515.77061 6.1101294 -4.8766341 13.736488 9.4705345 -515.77061 0 424100 -515.77062 -515.77062 -0.082774976 0.1581427 -0.49576466 0.089297028 -515.77062 0 424200 -515.77062 -515.77062 -0.28691394 0.2912197 -0.66410737 -0.48785414 -515.77062 0 424300 -515.77062 -515.77062 0.010281137 -0.18094192 0.256111 -0.044325668 -515.77062 0 424400 -515.77062 -515.77062 0.015323442 -0.0053454084 0.0042958243 0.047019909 -515.77062 0 424500 -515.77062 -515.77062 0.00026578816 0.00015743872 0.00015290759 0.00048701819 -515.77062 0 424514 -515.77062 -515.77062 1.9770396e-05 -0.00039167705 -0.00014916886 0.0006001571 -515.77062 0 Loop time of 0.757864 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764407783 -515.770616135 -515.770616135 Force two-norm initial, final = 1.14043 6.23559e-07 Force max component initial, final = 1.1008 4.75245e-07 Final line search alpha, max atom move = 1 4.75245e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63378 | 0.63378 | 0.63378 | 0.0 | 83.63 Neigh | 0.037677 | 0.037677 | 0.037677 | 0.0 | 4.97 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 2.97 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.06291 | | | 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: 19510 ave 19510 max 19510 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 : 424514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424514 -515.84527 -515.84527 -396.71267 -127.81819 67.415929 -1129.7357 -515.84527 0 424600 -515.84867 -515.84867 21.752938 -4.2976894 34.922452 34.634053 -515.84867 0 424700 -515.84876 -515.84876 -0.28141799 -0.061176316 -0.14345069 -0.63962695 -515.84876 0 424800 -515.84876 -515.84876 -0.13821021 0.13354639 -0.63237254 0.084195526 -515.84876 0 424900 -515.84876 -515.84876 -0.0064332351 -0.022906127 -0.007529757 0.011136179 -515.84876 0 425000 -515.84876 -515.84876 -9.4951837e-05 0.00073177337 -0.00029368662 -0.00072294226 -515.84876 0 425084 -515.84876 -515.84876 -0.00023811148 -0.00035469031 -0.0001447231 -0.00021492103 -515.84876 0 Loop time of 0.535834 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845267387 -515.848763209 -515.848763209 Force two-norm initial, final = 0.927747 3.48228e-07 Force max component initial, final = 0.894037 2.80581e-07 Final line search alpha, max atom move = 1 2.80581e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43739 | 0.43739 | 0.43739 | 0.0 | 81.63 Neigh | 0.03835 | 0.03835 | 0.03835 | 0.0 | 7.16 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.11 Other | | 0.04303 | | | 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: 19510 ave 19510 max 19510 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 : 425084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425084 -515.89488 -515.89488 -235.96098 -154.81591 160.94672 -714.01374 -515.89488 0 425100 -515.89592 -515.89592 -14.611712 -1.0111523 -4.2500691 -38.573913 -515.89592 0 425200 -515.89619 -515.89619 -13.283424 -14.136492 -16.91311 -8.8006682 -515.89619 0 425300 -515.8962 -515.8962 -0.7996687 -2.2760596 0.557913 -0.68085949 -515.8962 0 425400 -515.8962 -515.8962 -0.47726202 0.41717826 -0.6771661 -1.1717982 -515.8962 0 425500 -515.8962 -515.8962 -0.00061115456 0.0011767297 -0.0029470876 -6.3105757e-05 -515.8962 0 425535 -515.8962 -515.8962 0.00023696945 0.00033859488 -0.00013108215 0.00050339562 -515.8962 0 Loop time of 0.442223 on 1 procs for 451 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 = -515.89488375 -515.89619854 -515.89619854 Force two-norm initial, final = 0.60733 2.54845e-06 Force max component initial, final = 0.564869 4.77986e-07 Final line search alpha, max atom move = 1 4.77986e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3579 | 0.3579 | 0.3579 | 0.0 | 80.93 Neigh | 0.033984 | 0.033984 | 0.033984 | 0.0 | 7.68 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 3.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.03591 | | | 8.12 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: 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 = 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 : 425535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425535 -515.90683 -515.90683 -111.4884 -244.096 213.84433 -304.21353 -515.90683 0 425600 -515.90704 -515.90704 -7.4973534 -2.2168696 -6.4922236 -13.782967 -515.90704 0 425700 -515.90704 -515.90704 -0.31785441 -0.48345572 -0.33522512 -0.1348824 -515.90704 0 425799 -515.90704 -515.90704 -0.15049793 -0.14486926 -0.18700988 -0.11961466 -515.90704 0 Loop time of 0.238075 on 1 procs for 264 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 = -515.906832218 -515.907042305 -515.907042305 Force two-norm initial, final = 0.35514 0.00021149 Force max component initial, final = 0.240626 0.000147891 Final line search alpha, max atom move = 1 0.000147891 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19752 | 0.19752 | 0.19752 | 0.0 | 82.97 Neigh | 0.014573 | 0.014573 | 0.014573 | 0.0 | 6.12 Comm | 0.0070219 | 0.0070219 | 0.0070219 | 0.0 | 2.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.10 Other | | 0.01868 | | | 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: 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 = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425799 -515.88256 -515.88256 -62.11638 -401.25046 173.36377 41.537547 -515.88256 0 425800 -515.8826 -515.8826 85.147759 52.026026 126.87161 76.54564 -515.8826 0 425900 -515.88263 -515.88263 0.12278736 0.13241006 0.21238953 0.023562492 -515.88263 0 426000 -515.88263 -515.88263 -0.0063251464 -0.0038347375 -0.0075984801 -0.0075422215 -515.88263 0 426072 -515.88263 -515.88263 -0.00060014344 -0.00067799411 -0.00066760049 -0.00045483571 -515.88263 0 Loop time of 0.247749 on 1 procs for 273 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882563096 -515.882627951 -515.882627951 Force two-norm initial, final = 0.348497 8.85248e-07 Force max component initial, final = 0.317355 5.36316e-07 Final line search alpha, max atom move = 1 5.36316e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21767 | 0.21767 | 0.21767 | 0.0 | 87.86 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.63 Comm | 0.0067964 | 0.0067964 | 0.0067964 | 0.0 | 2.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.11 Other | | 0.0214 | | | 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 = 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 : 426072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426072 -515.82959 -515.82959 10.950789 -469.11022 145.24163 356.72096 -515.82959 0 426100 -515.83007 -515.83007 -76.893299 -114.91944 -71.340045 -44.420414 -515.83007 0 426200 -515.83011 -515.83011 -0.14276453 -0.8137735 0.0085971408 0.37688276 -515.83011 0 426300 -515.83011 -515.83011 0.0049688425 0.14745193 -0.037000954 -0.095544446 -515.83011 0 426400 -515.83011 -515.83011 0.01292495 0.01153803 0.01143065 0.01580617 -515.83011 0 426417 -515.83011 -515.83011 -0.00081736549 -0.0013776519 0.0010207067 -0.0020951513 -515.83011 0 Loop time of 0.334168 on 1 procs for 345 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 = -515.829586734 -515.830109847 -515.830109847 Force two-norm initial, final = 0.490018 4.34753e-06 Force max component initial, final = 0.371016 1.65684e-06 Final line search alpha, max atom move = 1 1.65684e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27949 | 0.27949 | 0.27949 | 0.0 | 83.64 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 4.92 Comm | 0.0097506 | 0.0097506 | 0.0097506 | 0.0 | 2.92 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.11 Other | | 0.02805 | | | 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 = 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 : 426417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426417 -515.75775 -515.75775 147.84302 -383.72195 175.35367 651.89733 -515.75775 0 426500 -515.75919 -515.75919 -2.7223738 -5.1204664 20.824775 -23.87143 -515.75919 0 426600 -515.7592 -515.7592 1.6599631 2.5972618 4.0871025 -1.7044749 -515.7592 0 426700 -515.7592 -515.7592 0.48210258 0.95207903 0.18484163 0.30938708 -515.7592 0 426800 -515.7592 -515.7592 1.7506668 0.7194821 2.953016 1.5795023 -515.7592 0 426900 -515.7592 -515.7592 0.33767535 0.5872511 0.10578708 0.31998787 -515.7592 0 427000 -515.7592 -515.7592 0.084894606 0.028437731 0.12096969 0.1052764 -515.7592 0 427071 -515.7592 -515.7592 -0.056789366 -0.098981202 -0.023882472 -0.047504424 -515.7592 0 Loop time of 0.597036 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757754001 -515.759197599 -515.759197599 Force two-norm initial, final = 0.63542 9.4126e-05 Force max component initial, final = 0.515599 7.83132e-05 Final line search alpha, max atom move = 1 7.83132e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 83.88 Neigh | 0.029323 | 0.029323 | 0.029323 | 0.0 | 4.91 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 2.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.04863 | | | 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: 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 = 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 : 427071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427071 -515.67872 -515.67872 305.90767 -196.07235 220.0875 893.70785 -515.67872 0 427100 -515.68102 -515.68102 108.14287 186.17934 80.564523 57.684741 -515.68102 0 427200 -515.68129 -515.68129 -26.527152 -36.645764 -26.321672 -16.614019 -515.68129 0 427300 -515.68129 -515.68129 0.47345109 0.52910425 0.60636353 0.2848855 -515.68129 0 427400 -515.68129 -515.68129 0.0059276164 0.034887422 0.00033765279 -0.017442225 -515.68129 0 427444 -515.68129 -515.68129 -0.015087422 -0.016327098 -0.015716132 -0.013219037 -515.68129 0 Loop time of 0.370739 on 1 procs for 373 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67872364 -515.68129426 -515.68129426 Force two-norm initial, final = 0.774154 2.08375e-05 Force max component initial, final = 0.706952 1.29204e-05 Final line search alpha, max atom move = 1 1.29204e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2973 | 0.2973 | 0.2973 | 0.0 | 80.19 Neigh | 0.032051 | 0.032051 | 0.032051 | 0.0 | 8.65 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 3.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.09 Other | | 0.02945 | | | 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 = 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 : 427444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427444 -515.60399 -515.60399 412.35232 -41.984035 239.35971 1039.6813 -515.60399 0 427500 -515.60702 -515.60702 -40.90805 -46.038814 -45.377314 -31.308022 -515.60702 0 427600 -515.60723 -515.60723 0.5082558 -0.94206678 6.767909 -4.3010748 -515.60723 0 427700 -515.60723 -515.60723 -0.43366 -0.43786936 -0.65313533 -0.20997531 -515.60723 0 427800 -515.60723 -515.60723 -0.054576693 -0.25322362 0.14138899 -0.051895443 -515.60723 0 427900 -515.60723 -515.60723 -0.046652855 0.15627758 -0.25055574 -0.045680404 -515.60723 0 428000 -515.60723 -515.60723 -0.16668221 -0.1772652 -0.16007685 -0.16270458 -515.60723 0 428099 -515.60723 -515.60723 0.021117113 0.0084126281 0.015963502 0.038975208 -515.60723 0 Loop time of 0.598251 on 1 procs for 655 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603994747 -515.607228102 -515.607228102 Force two-norm initial, final = 0.876521 3.67914e-05 Force max component initial, final = 0.82264 3.0837e-05 Final line search alpha, max atom move = 1 3.0837e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50819 | 0.50819 | 0.50819 | 0.0 | 84.95 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 3.63 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 2.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05032 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 428099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428099 -515.53975 -515.53975 377.39822 -78.276641 182.29755 1028.1737 -515.53975 0 428100 -515.53989 -515.53989 -252.34869 -371.21713 -278.8114 -107.01756 -515.53989 0 428200 -515.54298 -515.54298 -4.521363 -1.9522242 -0.75819167 -10.853673 -515.54298 0 428300 -515.543 -515.543 1.3486567 1.1737515 -0.922633 3.7948517 -515.543 0 428400 -515.543 -515.543 -0.069647918 -0.13656283 -0.092812341 0.020431413 -515.543 0 428500 -515.543 -515.543 -0.0074032358 -0.0061280665 -0.024513342 0.008431701 -515.543 0 428600 -515.543 -515.543 -0.00015204045 -0.00019748472 0.00012538093 -0.00038401757 -515.543 0 428693 -515.543 -515.543 2.9588592e-06 -4.8848835e-06 1.1084897e-05 2.6765636e-06 -515.543 0 Loop time of 0.57204 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 = -515.539751283 -515.542997919 -515.542997919 Force two-norm initial, final = 0.857083 1.02961e-08 Force max component initial, final = 0.813807 8.777e-09 Final line search alpha, max atom move = 1 8.777e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4774 | 0.4774 | 0.4774 | 0.0 | 83.46 Neigh | 0.029121 | 0.029121 | 0.029121 | 0.0 | 5.09 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.04778 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 428693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428693 -515.48977 -515.48977 425.61674 103.31537 167.65631 1005.8786 -515.48977 0 428700 -515.49131 -515.49131 220.53242 223.5186 211.19633 226.88232 -515.49131 0 428800 -515.49262 -515.49262 -12.973283 -21.694316 -26.35614 9.130608 -515.49262 0 428900 -515.49263 -515.49263 0.15320638 0.42664393 -0.15742584 0.19040104 -515.49263 0 429000 -515.49263 -515.49263 -0.0021724882 -0.014315645 0.0020946629 0.0057035181 -515.49263 0 429045 -515.49263 -515.49263 0.024404655 0.029638561 0.01695936 0.026616044 -515.49263 0 Loop time of 0.346996 on 1 procs for 352 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.489769027 -515.492631384 -515.492631384 Force two-norm initial, final = 0.836389 3.43896e-05 Force max component initial, final = 0.796454 2.3476e-05 Final line search alpha, max atom move = 1 2.3476e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27562 | 0.27562 | 0.27562 | 0.0 | 79.43 Neigh | 0.032059 | 0.032059 | 0.032059 | 0.0 | 9.24 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 3.22 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.10 Other | | 0.02773 | | | 7.99 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: 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 : 429045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429045 -515.45738 -515.45738 358.98961 123.75791 126.60256 826.60838 -515.45738 0 429100 -515.45914 -515.45914 6.6412543 -12.045918 -7.5811789 39.55086 -515.45914 0 429200 -515.4592 -515.4592 -1.0198205 -5.725815 4.2800197 -1.6136661 -515.4592 0 429300 -515.4592 -515.4592 -0.47076566 -1.7976975 -0.47604803 0.86144851 -515.4592 0 429400 -515.4592 -515.4592 0.47292566 0.49154268 0.40210392 0.52513037 -515.4592 0 429454 -515.4592 -515.4592 0.007893478 0.022640215 -0.0054230388 0.0064632581 -515.4592 0 Loop time of 0.38148 on 1 procs for 409 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 = -515.457376877 -515.459201538 -515.459201538 Force two-norm initial, final = 0.688444 2.14383e-05 Force max component initial, final = 0.654749 1.79378e-05 Final line search alpha, max atom move = 1 1.79378e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31053 | 0.31053 | 0.31053 | 0.0 | 81.40 Neigh | 0.029197 | 0.029197 | 0.029197 | 0.0 | 7.65 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 3.01 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.10 Other | | 0.0298 | | | 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 = 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 : 429454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429454 -515.43808 -515.43808 175.55901 -90.685594 72.653294 544.70932 -515.43808 0 429500 -515.43876 -515.43876 -8.1739176 -23.160594 -20.481619 19.12046 -515.43876 0 429600 -515.43879 -515.43879 -0.14790539 -1.9499858 0.58702085 0.91924875 -515.43879 0 429700 -515.43879 -515.43879 -0.32356095 -0.16394606 -0.42430605 -0.38243073 -515.43879 0 429760 -515.43879 -515.43879 -0.053815273 -0.026563019 -0.086395648 -0.048487152 -515.43879 0 Loop time of 0.285803 on 1 procs for 306 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438082374 -515.438794148 -515.438794148 Force two-norm initial, final = 0.451608 8.71811e-05 Force max component initial, final = 0.431586 6.84644e-05 Final line search alpha, max atom move = 1 6.84644e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23443 | 0.23443 | 0.23443 | 0.0 | 82.03 Neigh | 0.019752 | 0.019752 | 0.019752 | 0.0 | 6.91 Comm | 0.0086317 | 0.0086317 | 0.0086317 | 0.0 | 3.02 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.10 Other | | 0.02265 | | | 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 = 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 : 429760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429760 -515.42875 -515.42875 129.52498 -40.105184 37.181275 391.49883 -515.42875 0 429800 -515.42903 -515.42903 6.5601508 6.8144528 5.6365743 7.2294252 -515.42903 0 429900 -515.42905 -515.42905 0.10146712 0.070436778 0.20833679 0.025627794 -515.42905 0 430000 -515.42905 -515.42905 0.048084157 0.20304037 -0.081829107 0.023041206 -515.42905 0 430100 -515.42905 -515.42905 -0.0080408688 -0.017944036 0.0048025734 -0.010981144 -515.42905 0 430123 -515.42905 -515.42905 -0.0014944315 -0.0066807501 0.0027612574 -0.00056380197 -515.42905 0 Loop time of 0.323662 on 1 procs for 363 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 = -515.428745877 -515.429053369 -515.429053369 Force two-norm initial, final = 0.31806 5.76627e-06 Force max component initial, final = 0.310241 5.29482e-06 Final line search alpha, max atom move = 1 5.29482e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27344 | 0.27344 | 0.27344 | 0.0 | 84.48 Neigh | 0.013906 | 0.013906 | 0.013906 | 0.0 | 4.30 Comm | 0.0094385 | 0.0094385 | 0.0094385 | 0.0 | 2.92 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.11 Other | | 0.02647 | | | 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 = 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 : 430123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430123 -515.43029 -515.43029 116.03613 50.511646 10.126319 287.47042 -515.43029 0 430200 -515.43041 -515.43041 -1.8147268 0.84959445 -3.5283795 -2.7653953 -515.43041 0 430300 -515.43041 -515.43041 0.056783317 0.092047514 0.073935606 0.0043668323 -515.43041 0 430400 -515.43041 -515.43041 -0.025196492 -0.032063302 -0.01756994 -0.025956235 -515.43041 0 430491 -515.43041 -515.43041 3.3401757e-06 0.00024669377 -0.00021320567 -2.3467568e-05 -515.43041 0 Loop time of 0.328456 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430287731 -515.430407816 -515.430407816 Force two-norm initial, final = 0.232832 3.65747e-07 Force max component initial, final = 0.227829 1.95528e-07 Final line search alpha, max atom move = 1 1.95528e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27877 | 0.27877 | 0.27877 | 0.0 | 84.87 Neigh | 0.012384 | 0.012384 | 0.012384 | 0.0 | 3.77 Comm | 0.0096102 | 0.0096102 | 0.0096102 | 0.0 | 2.93 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.11 Other | | 0.0273 | | | 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: 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 = 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 : 430491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430491 -515.44271 -515.44271 100.81658 139.11077 -15.089675 178.42865 -515.44271 0 430500 -515.44274 -515.44274 -14.011758 -35.535549 -30.582238 24.082513 -515.44274 0 430600 -515.44276 -515.44276 -0.76443373 -1.2833837 0.81789976 -1.8278172 -515.44276 0 430700 -515.44276 -515.44276 -0.31810191 -0.57651549 -0.36717638 -0.010613867 -515.44276 0 430800 -515.44276 -515.44276 0.099816305 0.15428733 -0.10105422 0.24621581 -515.44276 0 430900 -515.44276 -515.44276 0.00024477423 6.287307e-05 0.00036708512 0.00030436451 -515.44276 0 431000 -515.44276 -515.44276 2.0138532e-06 -5.9038098e-07 -4.9804367e-06 1.1612377e-05 -515.44276 0 431093 -515.44276 -515.44276 -1.3345951e-08 -1.5885654e-08 -1.6970446e-08 -7.1817548e-09 -515.44276 0 Loop time of 0.519045 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442709274 -515.442764407 -515.442764407 Force two-norm initial, final = 0.182481 3.2998e-11 Force max component initial, final = 0.141423 1.34521e-11 Final line search alpha, max atom move = 1 1.34521e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45199 | 0.45199 | 0.45199 | 0.0 | 87.08 Neigh | 0.0076208 | 0.0076208 | 0.0076208 | 0.0 | 1.47 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 2.81 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.11 Other | | 0.04414 | | | 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 = 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 : 431093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431093 -515.46534 -515.46534 50.889134 160.99309 -40.208362 31.882674 -515.46534 0 431100 -515.46546 -515.46546 -7.2794386 -2.5222893 -7.9396408 -11.376386 -515.46546 0 431200 -515.46547 -515.46547 -0.094777314 -0.014086382 -0.18764721 -0.082598352 -515.46547 0 431239 -515.46547 -515.46547 0.062336258 0.02881903 0.050100454 0.10808929 -515.46547 0 Loop time of 0.12945 on 1 procs for 146 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 = -515.465338266 -515.465470218 -515.465470218 Force two-norm initial, final = 0.148981 0.000113579 Force max component initial, final = 0.127611 8.56783e-05 Final line search alpha, max atom move = 1 8.56783e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11137 | 0.11137 | 0.11137 | 0.0 | 86.03 Neigh | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 2.40 Comm | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 2.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.11 Other | | 0.0111 | | | 8.57 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 = 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 : 431239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431239 -515.4998 -515.4998 -115.52383 -58.655528 -71.005648 -216.9103 -515.4998 0 431300 -515.50037 -515.50037 2.9090485 3.3244526 0.75731241 4.6453804 -515.50037 0 431400 -515.50038 -515.50038 -1.4026178 -1.3637428 -2.0345673 -0.80954343 -515.50038 0 431500 -515.50038 -515.50038 0.073526269 0.12405806 -0.047695385 0.14421614 -515.50038 0 431600 -515.50038 -515.50038 0.0098396187 0.0072106659 0.0048456209 0.017462569 -515.50038 0 431700 -515.50038 -515.50038 3.2165299e-07 1.7074232e-06 -1.2644538e-06 5.2198957e-07 -515.50038 0 431732 -515.50038 -515.50038 2.1642798e-07 1.1404578e-06 1.2716487e-06 -1.7628226e-06 -515.50038 0 Loop time of 0.439487 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499802421 -515.500380228 -515.500380228 Force two-norm initial, final = 0.220875 2.51812e-09 Force max component initial, final = 0.171936 1.39728e-09 Final line search alpha, max atom move = 1 1.39728e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3711 | 0.3711 | 0.3711 | 0.0 | 84.44 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 4.04 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 2.97 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.10 Other | | 0.03706 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 431732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431732 -515.54807 -515.54807 -187.22913 -53.21616 -88.371592 -420.09964 -515.54807 0 431800 -515.54917 -515.54917 13.463116 0.36791199 39.832384 0.18905268 -515.54917 0 431900 -515.54918 -515.54918 1.943517 2.0873525 1.4185831 2.3246152 -515.54918 0 432000 -515.54918 -515.54918 -0.38661198 -0.29213034 -0.59308909 -0.27461652 -515.54918 0 432100 -515.54918 -515.54918 -0.61196543 -0.25529188 -0.83512476 -0.74547965 -515.54918 0 432200 -515.54918 -515.54918 -0.041009983 0.061914783 -0.06079197 -0.12415276 -515.54918 0 432300 -515.54918 -515.54918 -0.011555308 -0.0055944585 -0.021306479 -0.0077649872 -515.54918 0 432338 -515.54918 -515.54918 -0.0029802278 -0.00091161229 -0.004399886 -0.003629185 -515.54918 0 Loop time of 0.646326 on 1 procs for 606 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548071702 -515.549181286 -515.549181286 Force two-norm initial, final = 0.374924 6.50781e-06 Force max component initial, final = 0.332957 3.48658e-06 Final line search alpha, max atom move = 1 3.48658e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54706 | 0.54706 | 0.54706 | 0.0 | 84.64 Neigh | 0.02109 | 0.02109 | 0.02109 | 0.0 | 3.26 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.98 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05814 | | | 9.00 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: 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 : 432338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432338 -515.6064 -515.6064 -198.16614 73.563288 -102.16079 -565.90092 -515.6064 0 432400 -515.60785 -515.60785 1.8746993 13.973018 -3.0475785 -5.3013411 -515.60785 0 432500 -515.60789 -515.60789 -1.3005459 -1.3521514 -1.5624207 -0.98706557 -515.60789 0 432600 -515.60789 -515.60789 -0.3824265 -0.33007006 -0.78755156 -0.029657877 -515.60789 0 432700 -515.60789 -515.60789 0.1730435 0.13356458 -0.12480679 0.5103727 -515.60789 0 432800 -515.60789 -515.60789 0.0048312651 0.0016823672 0.00056322269 0.012248205 -515.60789 0 432900 -515.60789 -515.60789 1.8396574e-05 1.2728867e-07 1.016315e-05 4.4899282e-05 -515.60789 0 432903 -515.60789 -515.60789 3.3700714e-05 0.00014342725 -0.00025022171 0.00020789661 -515.60789 0 Loop time of 0.652892 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606396193 -515.607890251 -515.607890251 Force two-norm initial, final = 0.48895 2.98109e-07 Force max component initial, final = 0.448437 1.98249e-07 Final line search alpha, max atom move = 1 1.98249e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53996 | 0.53996 | 0.53996 | 0.0 | 82.70 Neigh | 0.033333 | 0.033333 | 0.033333 | 0.0 | 5.11 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 3.06 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.05883 | | | 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: 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 = 67 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432903 -515.67118 -515.67118 -279.42947 7.75699 -143.16802 -702.8774 -515.67118 0 433000 -515.67314 -515.67314 12.514474 16.938858 16.992387 3.6121754 -515.67314 0 433100 -515.67315 -515.67315 0.74491262 0.35287066 1.5441222 0.33774505 -515.67315 0 433200 -515.67315 -515.67315 0.3542428 0.67713384 0.034553752 0.35104082 -515.67315 0 433300 -515.67315 -515.67315 -0.095167362 -0.13120308 -0.054384321 -0.099914683 -515.67315 0 433345 -515.67315 -515.67315 0.00081204631 -0.0022872355 0.013027832 -0.0083044578 -515.67315 0 Loop time of 0.474361 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6711801 -515.673150934 -515.673150934 Force two-norm initial, final = 0.597735 1.32204e-05 Force max component initial, final = 0.556878 1.03194e-05 Final line search alpha, max atom move = 1 1.03194e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39198 | 0.39198 | 0.39198 | 0.0 | 82.63 Neigh | 0.025589 | 0.025589 | 0.025589 | 0.0 | 5.39 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 3.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.04182 | | | 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: 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 = 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 : 433345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433345 -515.73874 -515.73874 -234.6656 106.78663 -138.9774 -671.80603 -515.73874 0 433400 -515.7404 -515.7404 -12.008481 -2.9975986 -5.9403821 -27.087461 -515.7404 0 433500 -515.74047 -515.74047 5.9141576 1.1998818 2.1725817 14.370009 -515.74047 0 433600 -515.74047 -515.74047 -0.086853421 -0.64992908 -0.12271359 0.51208241 -515.74047 0 433700 -515.74047 -515.74047 0.014569443 0.01263229 0.015882295 0.015193744 -515.74047 0 433755 -515.74047 -515.74047 -0.02297262 -0.0056498341 -0.04040471 -0.022863317 -515.74047 0 Loop time of 0.436712 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738744346 -515.740472755 -515.740472755 Force two-norm initial, final = 0.5759 3.72871e-05 Force max component initial, final = 0.532131 3.19988e-05 Final line search alpha, max atom move = 1 3.19988e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35364 | 0.35364 | 0.35364 | 0.0 | 80.98 Neigh | 0.03157 | 0.03157 | 0.03157 | 0.0 | 7.23 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.14 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.10 Other | | 0.03733 | | | 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 = 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 : 433755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433755 -515.79971 -515.79971 -113.75119 272.16158 -112.17432 -501.24084 -515.79971 0 433800 -515.80067 -515.80067 10.432642 11.925022 5.7344919 13.638413 -515.80067 0 433900 -515.8007 -515.8007 4.6806136 2.4630674 5.15912 6.4196533 -515.8007 0 434000 -515.8007 -515.8007 -0.12805787 0.25660398 1.1928389 -1.8336165 -515.8007 0 434100 -515.8007 -515.8007 -0.13955788 0.13624178 -0.58538202 0.030466606 -515.8007 0 434200 -515.8007 -515.8007 0.053191795 0.17327036 0.034772049 -0.048467021 -515.8007 0 434300 -515.8007 -515.8007 0.22106229 0.29559789 0.064601015 0.30298796 -515.8007 0 434400 -515.8007 -515.8007 0.056455098 -0.036012509 0.15059986 0.054777944 -515.8007 0 434500 -515.8007 -515.8007 -0.0019707281 -0.0015512239 -0.0031147597 -0.0012462006 -515.8007 0 434600 -515.8007 -515.8007 -4.5210194e-06 -3.6437365e-05 -3.5327996e-05 5.8202303e-05 -515.8007 0 434672 -515.8007 -515.8007 1.0791355e-06 1.4149771e-06 1.0452393e-06 7.7719012e-07 -515.8007 0 Loop time of 0.948066 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799714435 -515.800704725 -515.800704725 Force two-norm initial, final = 0.478106 2.29495e-09 Force max component initial, final = 0.396945 1.12025e-09 Final line search alpha, max atom move = 1 1.12025e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81271 | 0.81271 | 0.81271 | 0.0 | 85.72 Neigh | 0.019377 | 0.019377 | 0.019377 | 0.0 | 2.04 Comm | 0.027604 | 0.027604 | 0.027604 | 0.0 | 2.91 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.11 Other | | 0.08718 | | | 9.20 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 = 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 : 434672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434672 -515.8436 -515.8436 -44.935226 315.80961 -120.79572 -329.81957 -515.8436 0 434700 -515.84398 -515.84398 -31.526733 -51.418791 -22.658613 -20.502796 -515.84398 0 434800 -515.84402 -515.84402 -0.8999471 -0.9310714 0.13829833 -1.9070682 -515.84402 0 434900 -515.84402 -515.84402 -0.6242813 -0.56750594 -1.225875 -0.079462986 -515.84402 0 435000 -515.84402 -515.84402 -0.42633014 0.041655876 -0.50066625 -0.81998003 -515.84402 0 435100 -515.84402 -515.84402 0.0020656671 -0.01311652 0.017119817 0.0021937046 -515.84402 0 435121 -515.84402 -515.84402 -0.00050062924 -0.0032736645 -0.0044285935 0.0062003703 -515.84402 0 Loop time of 0.474722 on 1 procs for 449 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 = -515.843596289 -515.844017319 -515.844017319 Force two-norm initial, final = 0.382423 6.78395e-06 Force max component initial, final = 0.261162 4.91011e-06 Final line search alpha, max atom move = 1 4.91011e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39632 | 0.39632 | 0.39632 | 0.0 | 83.49 Neigh | 0.020936 | 0.020936 | 0.020936 | 0.0 | 4.41 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.00 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04259 | | | 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: 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 = 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 : 435121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435121 -515.86232 -515.86232 -89.733073 192.68279 -177.28412 -284.59789 -515.86232 0 435200 -515.86251 -515.86251 6.5014225 -4.9448476 34.283018 -9.8339032 -515.86251 0 435300 -515.86251 -515.86251 0.35500792 1.2032953 0.66993877 -0.80821034 -515.86251 0 435400 -515.86251 -515.86251 0.26589228 0.11024799 0.39464137 0.29278748 -515.86251 0 435500 -515.86251 -515.86251 0.15983207 0.16019327 0.16728527 0.15201768 -515.86251 0 435600 -515.86251 -515.86251 4.3326698e-06 -3.5330342e-06 1.3064298e-05 3.4667453e-06 -515.86251 0 435700 -515.86251 -515.86251 -3.0432543e-06 -2.6887111e-06 -3.7066122e-06 -2.7344396e-06 -515.86251 0 435795 -515.86251 -515.86251 1.1404873e-07 1.1885661e-07 1.3040892e-07 9.2880664e-08 -515.86251 0 Loop time of 0.742164 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862318979 -515.862512772 -515.862512772 Force two-norm initial, final = 0.308498 1.58277e-10 Force max component initial, final = 0.22534 1.03255e-10 Final line search alpha, max atom move = 1 1.03255e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63011 | 0.63011 | 0.63011 | 0.0 | 84.90 Neigh | 0.020476 | 0.020476 | 0.020476 | 0.0 | 2.76 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 2.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.11 Other | | 0.06898 | | | 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: 19518 ave 19518 max 19518 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 : 435795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435795 -515.85091 -515.85091 -89.078543 70.506292 -181.24552 -156.4964 -515.85091 0 435800 -515.85095 -515.85095 -26.679116 13.215754 34.312443 -127.56554 -515.85095 0 435900 -515.85097 -515.85097 1.2115028 1.3115147 1.0556452 1.2673484 -515.85097 0 436000 -515.85097 -515.85097 0.2288431 0.45180973 0.16034434 0.074375223 -515.85097 0 436082 -515.85097 -515.85097 0.0016501345 0.015002568 0.005479587 -0.015531751 -515.85097 0 Loop time of 0.299675 on 1 procs for 287 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850913145 -515.850972886 -515.850972886 Force two-norm initial, final = 0.200672 1.77105e-05 Force max component initial, final = 0.143495 1.22966e-05 Final line search alpha, max atom move = 1 1.22966e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25567 | 0.25567 | 0.25567 | 0.0 | 85.31 Neigh | 0.0071101 | 0.0071101 | 0.0071101 | 0.0 | 2.37 Comm | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 2.91 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.10 Other | | 0.02784 | | | 9.29 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: 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 : 436082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436082 -515.80771 -515.80771 -2.7530154 -0.80113968 -128.3345 120.87659 -515.80771 0 436100 -515.80809 -515.80809 1.4218222 12.774826 -21.555562 13.046202 -515.80809 0 436200 -515.80813 -515.80813 -4.3807822 -11.959946 0.37720783 -1.5596087 -515.80813 0 436300 -515.80813 -515.80813 1.3484869 1.5871971 2.3497516 0.10851206 -515.80813 0 436400 -515.80813 -515.80813 -0.49132593 0.047176796 -0.6548313 -0.8663233 -515.80813 0 436500 -515.80813 -515.80813 0.0052136882 0.0015743947 0.049382992 -0.035316322 -515.80813 0 436600 -515.80813 -515.80813 -0.00015113762 -0.00019261963 -0.00022602877 -3.4764469e-05 -515.80813 0 436700 -515.80813 -515.80813 4.5686927e-06 2.6891114e-05 7.8271415e-06 -2.1012177e-05 -515.80813 0 436800 -515.80813 -515.80813 1.3419206e-07 6.0278721e-07 -6.4844195e-08 -1.3536683e-07 -515.80813 0 436854 -515.80813 -515.80813 6.8517269e-08 7.8215543e-08 1.7675522e-08 1.0966074e-07 -515.80813 0 Loop time of 0.840199 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807710248 -515.808128059 -515.808128059 Force two-norm initial, final = 0.176142 1.22101e-10 Force max component initial, final = 0.101598 8.68109e-11 Final line search alpha, max atom move = 1 8.68109e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70891 | 0.70891 | 0.70891 | 0.0 | 84.37 Neigh | 0.026998 | 0.026998 | 0.026998 | 0.0 | 3.21 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 2.99 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.11 Other | | 0.07815 | | | 9.30 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: 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 = 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 : 436854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436854 -515.73552 -515.73552 115.2516 -42.447026 -57.617935 445.81975 -515.73552 0 436900 -515.73698 -515.73698 6.9903871 67.150364 -12.302094 -33.877108 -515.73698 0 437000 -515.73705 -515.73705 -6.1315816 -8.8786589 -4.9792862 -4.5367997 -515.73705 0 437100 -515.73705 -515.73705 0.18078028 0.054229356 -0.30783816 0.79594965 -515.73705 0 437200 -515.73705 -515.73705 -0.09147329 0.044366959 -0.62688738 0.30810055 -515.73705 0 437300 -515.73705 -515.73705 0.01900892 0.023002152 -0.02285641 0.056881018 -515.73705 0 437306 -515.73705 -515.73705 0.019662651 0.0024483766 0.023345311 0.033194264 -515.73705 0 Loop time of 0.528108 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735523524 -515.737047076 -515.737047076 Force two-norm initial, final = 0.402175 5.2659e-05 Force max component initial, final = 0.352955 2.62781e-05 Final line search alpha, max atom move = 1 2.62781e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42831 | 0.42831 | 0.42831 | 0.0 | 81.10 Neigh | 0.035414 | 0.035414 | 0.035414 | 0.0 | 6.71 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 3.12 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.11 Other | | 0.04722 | | | 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: 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 = 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 : 437306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437306 -515.64177 -515.64177 245.19812 -30.709028 26.694165 739.60922 -515.64177 0 437400 -515.64472 -515.64472 24.708885 30.323844 29.448493 14.354319 -515.64472 0 437500 -515.64473 -515.64473 -1.9210816 2.015527 -5.8007561 -1.9780156 -515.64473 0 437600 -515.64473 -515.64473 -0.16592495 -0.088924708 -0.42598053 0.017130395 -515.64473 0 437700 -515.64473 -515.64473 -0.026075665 0.0054245969 -0.046532913 -0.037118677 -515.64473 0 437800 -515.64473 -515.64473 -0.00058783099 -0.0007706518 -0.00074039503 -0.00025244613 -515.64473 0 437846 -515.64473 -515.64473 -3.4171287e-05 4.4231789e-05 -0.00015991223 1.3166577e-05 -515.64473 0 Loop time of 0.629223 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 = -515.641768233 -515.644730415 -515.644730415 Force two-norm initial, final = 0.637845 1.36722e-07 Force max component initial, final = 0.585639 1.26651e-07 Final line search alpha, max atom move = 1 1.26651e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51914 | 0.51914 | 0.51914 | 0.0 | 82.50 Neigh | 0.032628 | 0.032628 | 0.032628 | 0.0 | 5.19 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 3.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05719 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 437846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437846 -515.53625 -515.53625 343.25256 4.9362453 88.829435 935.992 -515.53625 0 437900 -515.54029 -515.54029 30.391321 -45.042846 30.468197 105.74861 -515.54029 0 438000 -515.54045 -515.54045 3.2133035 6.7529385 4.8224585 -1.9354866 -515.54045 0 438100 -515.54046 -515.54046 0.82673262 1.2376604 1.1852184 0.057319015 -515.54046 0 438200 -515.54046 -515.54046 -1.4725422 -1.4513274 -1.473736 -1.4925633 -515.54046 0 438300 -515.54046 -515.54046 -0.06286467 -0.12022823 0.10956021 -0.17792599 -515.54046 0 438400 -515.54046 -515.54046 -0.029938321 -0.01489916 0.032418253 -0.10733406 -515.54046 0 438500 -515.54046 -515.54046 0.041671012 0.017559385 0.062715857 0.044737794 -515.54046 0 438501 -515.54046 -515.54046 -0.0072222119 -0.011430809 0.023002043 -0.03323787 -515.54046 0 Loop time of 0.744786 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536249477 -515.540457065 -515.540457065 Force two-norm initial, final = 0.801579 3.57315e-05 Force max component initial, final = 0.741318 2.63236e-05 Final line search alpha, max atom move = 1 2.63236e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60913 | 0.60913 | 0.60913 | 0.0 | 81.79 Neigh | 0.045776 | 0.045776 | 0.045776 | 0.0 | 6.15 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 3.06 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.11 Other | | 0.06611 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 438501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438501 -515.42784 -515.42784 359.80437 -38.349941 101.85137 1015.9117 -515.42784 0 438600 -515.43248 -515.43248 -24.374619 -55.828951 -33.613125 16.318217 -515.43248 0 438700 -515.43251 -515.43251 -0.46177203 1.1856053 1.0429105 -3.6138319 -515.43251 0 438800 -515.43251 -515.43251 -0.7757912 -1.2601052 -0.50138864 -0.56587973 -515.43251 0 438900 -515.43251 -515.43251 0.055253465 0.043233705 0.076154593 0.046372096 -515.43251 0 438954 -515.43251 -515.43251 0.0073021765 0.0059217315 -0.00028608775 0.016270886 -515.43251 0 Loop time of 0.491791 on 1 procs for 453 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 = -515.427836758 -515.432509144 -515.432509144 Force two-norm initial, final = 0.867309 2.51696e-05 Force max component initial, final = 0.804871 1.28901e-05 Final line search alpha, max atom move = 1 1.28901e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39058 | 0.39058 | 0.39058 | 0.0 | 79.42 Neigh | 0.043464 | 0.043464 | 0.043464 | 0.0 | 8.84 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.19 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04151 | | | 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 = 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 : 438954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438954 -515.39452 -515.39452 174.16866 55.873852 -64.486551 531.11868 -515.39452 0 439000 -515.39533 -515.39533 -11.811737 -7.335661 -11.117311 -16.982241 -515.39533 0 439100 -515.39538 -515.39538 4.2814493 1.7773329 9.1484269 1.9185882 -515.39538 0 439200 -515.39538 -515.39538 -1.4689905 0.51365911 -2.312864 -2.6077666 -515.39538 0 439300 -515.39538 -515.39538 -0.017889071 0.49825304 -0.99664702 0.44472677 -515.39538 0 439400 -515.39538 -515.39538 0.0020282464 0.002468662 0.0055141221 -0.0018980449 -515.39538 0 439494 -515.39538 -515.39538 0.0065714384 0.0092055596 -0.0061282769 0.016637032 -515.39538 0 Loop time of 0.759301 on 1 procs for 540 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 = -515.394516874 -515.3953783 -515.3953783 Force two-norm initial, final = 0.441424 1.75264e-05 Force max component initial, final = 0.420926 1.31846e-05 Final line search alpha, max atom move = 1 1.31846e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66271 | 0.66271 | 0.66271 | 0.0 | 87.28 Neigh | 0.030843 | 0.030843 | 0.030843 | 0.0 | 4.06 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 2.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.07 Other | | 0.04806 | | | 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: 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 : 439494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439494 -515.2793 -515.2793 264.60639 -243.50823 31.288972 1006.0384 -515.2793 0 439500 -515.28233 -515.28233 10.87747 20.367528 64.815606 -52.550724 -515.28233 0 439600 -515.2838 -515.2838 -46.256315 -101.88283 -0.73626183 -36.149857 -515.2838 0 439700 -515.28386 -515.28386 1.0633136 1.1318914 0.92346411 1.1345852 -515.28386 0 439800 -515.28386 -515.28386 1.0430317 0.2787609 2.3524104 0.49792376 -515.28386 0 439900 -515.28386 -515.28386 -0.10396348 0.4965056 -1.4545631 0.64616706 -515.28386 0 440000 -515.28386 -515.28386 -0.002126489 0.0036914203 -0.0059928631 -0.0040780242 -515.28386 0 440030 -515.28386 -515.28386 -0.00012801891 0.00080595971 -0.00033196434 -0.0008580521 -515.28386 0 Loop time of 0.653052 on 1 procs for 536 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279300233 -515.283864935 -515.283864935 Force two-norm initial, final = 0.874322 1.75957e-06 Force max component initial, final = 0.797441 6.80059e-07 Final line search alpha, max atom move = 1 6.80059e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51949 | 0.51949 | 0.51949 | 0.0 | 79.55 Neigh | 0.05956 | 0.05956 | 0.05956 | 0.0 | 9.12 Comm | 0.017301 | 0.017301 | 0.017301 | 0.0 | 2.65 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.05609 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 440030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440030 -515.17293 -515.17293 297.4646 -169.82517 54.941747 1007.2772 -515.17293 0 440100 -515.17722 -515.17722 -14.417334 -24.257008 5.274247 -24.269242 -515.17722 0 440200 -515.17737 -515.17737 -4.5811757 -9.100938 -0.72976904 -3.9128202 -515.17737 0 440300 -515.17737 -515.17737 2.3434429 1.6968937 3.1062174 2.2272177 -515.17737 0 440400 -515.17737 -515.17737 -0.34428483 -0.36946073 -0.24333899 -0.42005476 -515.17737 0 440496 -515.17737 -515.17737 -0.0097626931 -0.05938428 0.078562112 -0.048465911 -515.17737 0 Loop time of 0.508436 on 1 procs for 466 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 = -515.172932701 -515.177373214 -515.177373214 Force two-norm initial, final = 0.861194 9.27723e-05 Force max component initial, final = 0.798661 6.2311e-05 Final line search alpha, max atom move = 1 6.2311e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40841 | 0.40841 | 0.40841 | 0.0 | 80.33 Neigh | 0.04853 | 0.04853 | 0.04853 | 0.0 | 9.54 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 2.80 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.03671 | | | 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 = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440496 -515.07815 -515.07815 349.01882 -17.186702 78.844335 985.39882 -515.07815 0 440500 -515.07939 -515.07939 -795.96386 -1388.9177 -1479.9876 481.01378 -515.07939 0 440600 -515.08232 -515.08232 -25.202627 -46.892594 -24.161823 -4.553465 -515.08232 0 440700 -515.08233 -515.08233 -1.6676663 -6.2026571 5.0214696 -3.8218113 -515.08233 0 440800 -515.08233 -515.08233 -0.51582918 -0.45713424 -0.8818078 -0.20854549 -515.08233 0 440900 -515.08233 -515.08233 -0.018998146 -0.039172204 0.092262254 -0.11008449 -515.08233 0 440902 -515.08233 -515.08233 -0.0597206 -0.045142975 -0.078816286 -0.05520254 -515.08233 0 Loop time of 0.536765 on 1 procs for 406 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 = -515.078150703 -515.082330009 -515.082330009 Force two-norm initial, final = 0.829535 8.96738e-05 Force max component initial, final = 0.781578 6.25382e-05 Final line search alpha, max atom move = 1 6.25382e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 84.08 Neigh | 0.033912 | 0.033912 | 0.033912 | 0.0 | 6.32 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 2.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.03737 | | | 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: 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 : 440902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440902 -515.00113 -515.00113 413.9834 191.85283 101.8093 948.28806 -515.00113 0 441000 -515.00496 -515.00496 -49.777184 -72.975723 -34.080485 -42.275345 -515.00496 0 441100 -515.00498 -515.00498 -0.61814328 2.5077477 -1.9014572 -2.4607203 -515.00498 0 441200 -515.00498 -515.00498 -0.0080281852 0.11194828 -0.090848298 -0.045184535 -515.00498 0 441252 -515.00498 -515.00498 -0.14598411 -0.10526956 -0.22822593 -0.10445684 -515.00498 0 Loop time of 0.54441 on 1 procs for 350 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 = -515.001127544 -515.004980327 -515.004980327 Force two-norm initial, final = 0.810123 0.00021827 Force max component initial, final = 0.752437 0.000181177 Final line search alpha, max atom move = 1 0.000181177 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40664 | 0.40664 | 0.40664 | 0.0 | 74.69 Neigh | 0.065376 | 0.065376 | 0.065376 | 0.0 | 12.01 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 2.13 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.01501 | 0.01501 | 0.01501 | 0.0 | 2.76 Other | | 0.04573 | | | 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: 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 : 441252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441252 -514.94658 -514.94658 418.73658 291.88602 111.928 852.39571 -514.94658 0 441300 -514.94947 -514.94947 -87.395267 19.717218 -170.42878 -111.47424 -514.94947 0 441400 -514.94966 -514.94966 -0.81991831 -3.3397335 -1.840062 2.7200406 -514.94966 0 441500 -514.94967 -514.94967 -0.84743254 1.054666 -1.109681 -2.4872826 -514.94967 0 441600 -514.94967 -514.94967 0.74173225 2.0988928 -0.29430187 0.42060585 -514.94967 0 441700 -514.94967 -514.94967 -0.020155622 -0.023879842 0.031804198 -0.068391222 -514.94967 0 441800 -514.94967 -514.94967 -0.00013064152 0.00060327795 -0.00024112999 -0.00075407253 -514.94967 0 441821 -514.94967 -514.94967 2.2251916e-05 -1.940067e-05 8.0558387e-06 7.8100579e-05 -514.94967 0 Loop time of 0.638482 on 1 procs for 569 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 = -514.946582454 -514.949670679 -514.949670679 Force two-norm initial, final = 0.749353 1.40434e-07 Force max component initial, final = 0.676658 6.20023e-08 Final line search alpha, max atom move = 1 6.20023e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53124 | 0.53124 | 0.53124 | 0.0 | 83.20 Neigh | 0.042021 | 0.042021 | 0.042021 | 0.0 | 6.58 Comm | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.04695 | | | 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: 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 = 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 : 441821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441821 -514.91256 -514.91256 247.48622 34.730646 85.166919 622.56109 -514.91256 0 441900 -514.91406 -514.91406 -50.996126 -88.208087 96.757765 -161.53806 -514.91406 0 442000 -514.91411 -514.91411 -5.9825542 -6.5445943 -5.0221111 -6.380957 -514.91411 0 442100 -514.91411 -514.91411 -0.54375981 0.88860071 -1.9985132 -0.52136695 -514.91411 0 442151 -514.91411 -514.91411 0.04972051 0.1344024 0.055748754 -0.040989623 -514.91411 0 Loop time of 0.351813 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 = -514.912555129 -514.914109814 -514.914109814 Force two-norm initial, final = 0.517193 0.000134045 Force max component initial, final = 0.494439 0.000106778 Final line search alpha, max atom move = 1 0.000106778 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27895 | 0.27895 | 0.27895 | 0.0 | 79.29 Neigh | 0.032646 | 0.032646 | 0.032646 | 0.0 | 9.28 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 3.17 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.02866 | | | 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 = 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 : 442151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442151 -514.89386 -514.89386 149.1812 -27.452812 41.029265 433.96715 -514.89386 0 442200 -514.89446 -514.89446 10.865378 1.5830154 6.2003633 24.812756 -514.89446 0 442300 -514.89453 -514.89453 -1.9840741 -0.8349197 -0.94139922 -4.1759034 -514.89453 0 442400 -514.89453 -514.89453 0.034727815 -0.5356994 0.50177799 0.13810486 -514.89453 0 442500 -514.89453 -514.89453 0.19574118 0.030344066 0.096951737 0.45992772 -514.89453 0 442578 -514.89453 -514.89453 0.025849909 0.029297721 0.019943375 0.028308629 -514.89453 0 Loop time of 0.459676 on 1 procs for 427 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 = -514.893863374 -514.894527385 -514.894527385 Force two-norm initial, final = 0.35542 3.88408e-05 Force max component initial, final = 0.344768 2.32814e-05 Final line search alpha, max atom move = 1 2.32814e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37577 | 0.37577 | 0.37577 | 0.0 | 81.75 Neigh | 0.033834 | 0.033834 | 0.033834 | 0.0 | 7.36 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.10 Other | | 0.03591 | | | 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: 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 = 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 : 442578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442578 -514.89085 -514.89085 88.275613 20.789717 7.0084131 237.02871 -514.89085 0 442600 -514.89096 -514.89096 -24.568817 -10.774859 -50.464558 -12.467035 -514.89096 0 442700 -514.891 -514.891 2.7332804 5.6457646 0.711936 1.8421405 -514.891 0 442800 -514.891 -514.891 -0.68864492 -4.0080062 2.9622099 -1.0201385 -514.891 0 442900 -514.891 -514.891 -0.17659804 1.4966511 -0.80258718 -1.2238581 -514.891 0 443000 -514.891 -514.891 0.14901273 0.050114059 0.090379078 0.30654507 -514.891 0 443025 -514.891 -514.891 0.00032138189 -0.0055100803 0.0026004824 0.0038737435 -514.891 0 Loop time of 0.619016 on 1 procs for 447 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 = -514.890851818 -514.89099739 -514.89099739 Force two-norm initial, final = 0.191465 2.09553e-05 Force max component initial, final = 0.18835 4.42836e-06 Final line search alpha, max atom move = 1 4.42836e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46272 | 0.46272 | 0.46272 | 0.0 | 74.75 Neigh | 0.055976 | 0.055976 | 0.055976 | 0.0 | 9.04 Comm | 0.03489 | 0.03489 | 0.03489 | 0.0 | 5.64 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.07 Other | | 0.06491 | | | 10.49 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: 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 : 443025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443025 -514.90304 -514.90304 4.2382897 60.09218 -28.033729 -19.343582 -514.90304 0 443100 -514.90307 -514.90307 -0.056882196 -0.059682905 -0.1445348 0.033571119 -514.90307 0 443142 -514.90307 -514.90307 0.017294957 -0.034804366 0.059563514 0.027125721 -514.90307 0 Loop time of 0.116915 on 1 procs for 117 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 = -514.903041339 -514.903066141 -514.903066141 Force two-norm initial, final = 0.0599348 7.87323e-05 Force max component initial, final = 0.0477562 4.73363e-05 Final line search alpha, max atom move = 1 4.73363e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099092 | 0.099092 | 0.099092 | 0.0 | 84.76 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 3.54 Comm | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 2.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.10 Other | | 0.01013 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 443142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443142 -514.92908 -514.92908 -108.13344 74.576132 -83.267946 -315.7085 -514.92908 0 443200 -514.92951 -514.92951 17.926559 40.977817 0.33261937 12.469239 -514.92951 0 443300 -514.92953 -514.92953 2.6307569 1.1998014 1.7382825 4.9541869 -514.92953 0 443400 -514.92953 -514.92953 1.4259949 1.7236476 1.0597275 1.4946097 -514.92953 0 443500 -514.92953 -514.92953 -0.57857576 0.72007143 -0.72264772 -1.733151 -514.92953 0 443600 -514.92953 -514.92953 0.013349909 0.18280785 0.28949475 -0.43225287 -514.92953 0 443700 -514.92953 -514.92953 -0.0026744284 0.001523278 -0.0072789728 -0.0022675905 -514.92953 0 443780 -514.92953 -514.92953 -8.6565956e-05 -0.00016308903 2.9812357e-05 -0.0001264212 -514.92953 0 Loop time of 0.615626 on 1 procs for 638 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 = -514.929082008 -514.929528134 -514.929528134 Force two-norm initial, final = 0.277129 1.68352e-07 Force max component initial, final = 0.250894 1.29583e-07 Final line search alpha, max atom move = 1 1.29583e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52519 | 0.52519 | 0.52519 | 0.0 | 85.31 Neigh | 0.020306 | 0.020306 | 0.020306 | 0.0 | 3.30 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.84 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05182 | | | 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: 19494 ave 19494 max 19494 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 : 443780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443780 -514.96835 -514.96835 -280.33096 -60.975981 -137.58409 -642.43282 -514.96835 0 443800 -514.96963 -514.96963 10.21987 -37.410944 21.749307 46.321247 -514.96963 0 443900 -514.96994 -514.96994 -0.34001761 -3.1241597 1.0826253 1.0214816 -514.96994 0 444000 -514.96994 -514.96994 0.10771917 1.9806422 -0.48750403 -1.1699807 -514.96994 0 444100 -514.96994 -514.96994 -0.0098422428 -0.016821491 -0.0058894166 -0.0068158209 -514.96994 0 444116 -514.96994 -514.96994 -0.0095809744 -0.016823482 -0.011547602 -0.00037183966 -514.96994 0 Loop time of 0.345136 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 = -514.968350941 -514.96994109 -514.96994109 Force two-norm initial, final = 0.542856 2.36666e-05 Force max component initial, final = 0.510472 1.33637e-05 Final line search alpha, max atom move = 1 1.33637e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28489 | 0.28489 | 0.28489 | 0.0 | 82.55 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 6.13 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 2.94 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.10 Other | | 0.02853 | | | 8.27 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 = 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 : 444116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444116 -515.02562 -515.02562 -471.2368 -310.56836 -146.24306 -956.89898 -515.02562 0 444200 -515.02906 -515.02906 -4.4888114 18.991398 -74.414066 41.956233 -515.02906 0 444300 -515.02915 -515.02915 0.10888062 -2.1533959 1.3224662 1.1575716 -515.02915 0 444400 -515.02915 -515.02915 0.2930041 -0.27464962 0.073969801 1.0796921 -515.02915 0 444500 -515.02915 -515.02915 0.015151771 -0.0057365284 0.025951151 0.025240691 -515.02915 0 444594 -515.02915 -515.02915 -1.8733592e-06 4.952175e-05 -5.1704175e-05 -3.4376526e-06 -515.02915 0 Loop time of 0.519582 on 1 procs for 478 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 = -515.025619796 -515.029150693 -515.029150693 Force two-norm initial, final = 0.834216 5.71697e-08 Force max component initial, final = 0.760113 4.10509e-08 Final line search alpha, max atom move = 1 4.10509e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41985 | 0.41985 | 0.41985 | 0.0 | 80.80 Neigh | 0.0428 | 0.0428 | 0.0428 | 0.0 | 8.24 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 3.03 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04058 | | | 7.81 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: 19510 ave 19510 max 19510 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 = 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 : 444594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444594 -515.10444 -515.10444 -481.46153 -210.45861 -125.38128 -1108.5447 -515.10444 0 444600 -515.10708 -515.10708 66.831332 151.80867 26.432633 22.252695 -515.10708 0 444700 -515.10911 -515.10911 -57.840636 -8.9720501 -77.258932 -87.290925 -515.10911 0 444800 -515.10917 -515.10917 -0.21037467 -0.89777691 1.6415561 -1.3749032 -515.10917 0 444900 -515.10917 -515.10917 -1.0319425 0.011088132 -0.91519275 -2.1917229 -515.10917 0 445000 -515.10917 -515.10917 0.62541226 0.49725723 0.71418783 0.66479172 -515.10917 0 445100 -515.10917 -515.10917 0.0071948343 0.02121361 0.017696155 -0.017325262 -515.10917 0 445157 -515.10917 -515.10917 0.0099947116 0.00032709349 0.0090033764 0.020653665 -515.10917 0 Loop time of 0.538466 on 1 procs for 563 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 = -515.104439475 -515.109172174 -515.109172174 Force two-norm initial, final = 0.934528 2.10416e-05 Force max component initial, final = 0.880147 1.63981e-05 Final line search alpha, max atom move = 1 1.63981e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43913 | 0.43913 | 0.43913 | 0.0 | 81.55 Neigh | 0.039487 | 0.039487 | 0.039487 | 0.0 | 7.33 Comm | 0.016293 | 0.016293 | 0.016293 | 0.0 | 3.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.04289 | | | 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 = 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 : 445157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445157 -515.20054 -515.20054 -432.86194 -17.524479 -100.22902 -1180.8323 -515.20054 0 445200 -515.20546 -515.20546 -9.418579 -4.6609009 -28.404501 4.8096652 -515.20546 0 445300 -515.20589 -515.20589 -2.681887 -2.6245498 -5.0219059 -0.3992053 -515.20589 0 445400 -515.20589 -515.20589 -1.9103967 -1.6847935 -2.3619274 -1.6844692 -515.20589 0 445500 -515.2059 -515.2059 -0.82729148 -0.90934811 -0.51270533 -1.059821 -515.2059 0 445600 -515.2059 -515.2059 0.0040165278 0.062536397 -0.071249262 0.020762448 -515.2059 0 445700 -515.2059 -515.2059 -0.012295222 -0.041975778 0.037467682 -0.03237757 -515.2059 0 445776 -515.2059 -515.2059 -0.014447291 -0.011651842 -0.023279896 -0.0084101359 -515.2059 0 Loop time of 0.618965 on 1 procs for 619 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 = -515.200543662 -515.205895539 -515.205895539 Force two-norm initial, final = 0.978568 2.44941e-05 Force max component initial, final = 0.937064 1.84657e-05 Final line search alpha, max atom move = 1 1.84657e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5105 | 0.5105 | 0.5105 | 0.0 | 82.48 Neigh | 0.035206 | 0.035206 | 0.035206 | 0.0 | 5.69 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.54 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.05064 | | | 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 = 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 : 445776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445776 -515.30765 -515.30765 -391.31436 118.90292 -73.21715 -1219.6288 -515.30765 0 445800 -515.31262 -515.31262 1.3898088 -20.700829 30.108086 -5.2378309 -515.31262 0 445900 -515.31333 -515.31333 0.56989391 -20.287879 16.732929 5.2646321 -515.31333 0 446000 -515.31335 -515.31335 -0.88834439 -1.0216673 -0.86619786 -0.777168 -515.31335 0 446100 -515.31335 -515.31335 -0.010441245 -0.011740296 -0.028639946 0.0090565083 -515.31335 0 446191 -515.31335 -515.31335 6.7678382e-05 0.0013538854 -0.0012958884 0.00014503812 -515.31335 0 Loop time of 0.396381 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307649146 -515.313346578 -515.313346578 Force two-norm initial, final = 1.01548 1.50884e-06 Force max component initial, final = 0.967396 1.07327e-06 Final line search alpha, max atom move = 1 1.07327e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31676 | 0.31676 | 0.31676 | 0.0 | 79.91 Neigh | 0.036455 | 0.036455 | 0.036455 | 0.0 | 9.20 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.12 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.09 Other | | 0.03036 | | | 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: 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 = 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 : 446191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446191 -515.41925 -515.41925 -369.69105 170.32156 -48.700357 -1230.6943 -515.41925 0 446200 -515.42341 -515.42341 -91.215568 -261.13344 8.8436373 -21.356897 -515.42341 0 446300 -515.42501 -515.42501 -10.543154 -9.3204494 -36.21506 13.906049 -515.42501 0 446400 -515.42507 -515.42507 0.96291448 33.302601 -5.2927708 -25.121087 -515.42507 0 446500 -515.42508 -515.42508 0.65590779 0.28461933 1.9358048 -0.25270075 -515.42508 0 446600 -515.42508 -515.42508 0.03154412 0.073827668 0.039681262 -0.018876569 -515.42508 0 446700 -515.42508 -515.42508 0.0046801529 0.0058203792 0.0043653443 0.0038547352 -515.42508 0 446727 -515.42508 -515.42508 0.00039197155 0.0031528598 0.0010304244 -0.0030073696 -515.42508 0 Loop time of 0.523379 on 1 procs for 536 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 = -515.41925259 -515.42507619 -515.42507619 Force two-norm initial, final = 1.03054 3.87951e-06 Force max component initial, final = 0.97576 2.49835e-06 Final line search alpha, max atom move = 1 2.49835e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41441 | 0.41441 | 0.41441 | 0.0 | 79.18 Neigh | 0.052206 | 0.052206 | 0.052206 | 0.0 | 9.97 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.15 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.03967 | | | 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: 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 = 129 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 : 446727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446727 -515.53066 -515.53066 -454.93101 -8.9066511 -82.199828 -1273.6866 -515.53066 0 446800 -515.53694 -515.53694 -17.124261 5.549182 105.19257 -162.11454 -515.53694 0 446900 -515.537 -515.537 -0.84983776 -0.52697774 -1.9593397 -0.063195841 -515.537 0 447000 -515.537 -515.537 -0.70566643 3.4578032 -1.6713173 -3.9034852 -515.537 0 447100 -515.537 -515.537 -0.26931051 0.511193 -1.0795917 -0.23953283 -515.537 0 447200 -515.537 -515.537 -0.24087387 -0.41391666 -0.25367939 -0.055025546 -515.537 0 447255 -515.537 -515.537 0.019949698 0.022532227 -0.017504675 0.054821542 -515.537 0 Loop time of 0.471776 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 = -515.530657635 -515.537000585 -515.537000585 Force two-norm initial, final = 1.06064 5.61384e-05 Force max component initial, final = 1.00945 4.34525e-05 Final line search alpha, max atom move = 1 4.34525e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39444 | 0.39444 | 0.39444 | 0.0 | 83.61 Neigh | 0.026193 | 0.026193 | 0.026193 | 0.0 | 5.55 Comm | 0.013764 | 0.013764 | 0.013764 | 0.0 | 2.92 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.03681 | | | 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: 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 = 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 : 447255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447255 -515.64081 -515.64081 -555.77505 -153.80833 -73.316375 -1440.2004 -515.64081 0 447300 -515.64784 -515.64784 -36.269087 -133.49994 112.31818 -87.625494 -515.64784 0 447400 -515.6484 -515.6484 1.3760525 4.6208692 1.4825222 -1.9752338 -515.6484 0 447500 -515.64841 -515.64841 -0.1768476 1.1039875 -0.24006842 -1.3944619 -515.64841 0 447600 -515.64841 -515.64841 0.0051687041 0.13938767 0.01363701 -0.13751857 -515.64841 0 447700 -515.64841 -515.64841 -9.8057191e-06 0.00021834917 0.00032701036 -0.0005747767 -515.64841 0 447763 -515.64841 -515.64841 -3.8702124e-06 -4.8140985e-06 -2.4771114e-06 -4.3194272e-06 -515.64841 0 Loop time of 0.474063 on 1 procs for 508 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 = -515.640807533 -515.648407613 -515.648407613 Force two-norm initial, final = 1.19481 6.58701e-09 Force max component initial, final = 1.14092 3.8113e-09 Final line search alpha, max atom move = 1 3.8113e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39641 | 0.39641 | 0.39641 | 0.0 | 83.62 Neigh | 0.025026 | 0.025026 | 0.025026 | 0.0 | 5.28 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.92 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.0382 | | | 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: 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 = 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 : 447763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447763 -515.74778 -515.74778 -558.10118 -165.61125 2.9181951 -1511.6105 -515.74778 0 447800 -515.75444 -515.75444 -18.799257 -44.456226 -10.491029 -1.4505175 -515.75444 0 447900 -515.75513 -515.75513 -2.218153 -3.2118693 1.0276551 -4.4702447 -515.75513 0 448000 -515.75513 -515.75513 0.74166748 0.45523651 0.76953218 1.0002338 -515.75513 0 448100 -515.75513 -515.75513 -1.7236338 -2.7045331 -1.1304754 -1.335893 -515.75513 0 448200 -515.75513 -515.75513 -0.022439354 -0.028916777 -0.016677308 -0.021723976 -515.75513 0 448300 -515.75513 -515.75513 -0.00073010997 0.00057584901 -0.0045068593 0.0017406804 -515.75513 0 448318 -515.75513 -515.75513 -0.022012788 -0.022604272 -0.018998661 -0.024435433 -515.75513 0 Loop time of 0.554156 on 1 procs for 555 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 = -515.747778482 -515.755133229 -515.755133229 Force two-norm initial, final = 1.2431 3.0923e-05 Force max component initial, final = 1.19685 1.93503e-05 Final line search alpha, max atom move = 1 1.93503e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44864 | 0.44864 | 0.44864 | 0.0 | 80.96 Neigh | 0.043115 | 0.043115 | 0.043115 | 0.0 | 7.78 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.04436 | | | 8.01 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: 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 = 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 : 448318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448318 -515.84045 -515.84045 -441.76621 -156.28292 85.380938 -1254.3966 -515.84045 0 448400 -515.84474 -515.84474 72.70781 94.415511 40.624251 83.083666 -515.84474 0 448500 -515.84486 -515.84486 4.9401588 9.3284711 4.6075558 0.88444947 -515.84486 0 448600 -515.84486 -515.84486 -1.8361828 1.3073685 -5.3926243 -1.4232925 -515.84486 0 448700 -515.84486 -515.84486 1.6540789 2.5585213 0.59391765 1.8097979 -515.84486 0 448800 -515.84486 -515.84486 0.41212769 0.46156531 0.22924553 0.54557223 -515.84486 0 448900 -515.84486 -515.84486 0.066781674 0.06022312 0.053526484 0.086595417 -515.84486 0 449000 -515.84486 -515.84486 0.11714622 0.076766752 0.10157567 0.17309624 -515.84486 0 449100 -515.84486 -515.84486 0.00045695753 -0.00054625984 0.00085619934 0.0010609331 -515.84486 0 449102 -515.84486 -515.84486 -0.00062471571 0.010573546 -0.029052341 0.016604647 -515.84486 0 Loop time of 0.731171 on 1 procs for 784 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840454284 -515.844860647 -515.844860647 Force two-norm initial, final = 1.03381 2.79317e-05 Force max component initial, final = 0.992679 2.29808e-05 Final line search alpha, max atom move = 1 2.29808e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61667 | 0.61667 | 0.61667 | 0.0 | 84.34 Neigh | 0.031794 | 0.031794 | 0.031794 | 0.0 | 4.35 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 2.90 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.11 Other | | 0.06059 | | | 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: 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 = 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 : 449102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449102 -515.90343 -515.90343 -284.53285 -177.55528 169.08255 -845.12582 -515.90343 0 449200 -515.90534 -515.90534 8.5825479 11.009123 7.3212897 7.4172306 -515.90534 0 449300 -515.90537 -515.90537 -1.1983445 -0.18178813 -0.27652808 -3.1367173 -515.90537 0 449400 -515.90537 -515.90537 -1.1865454 -3.8324425 1.8337885 -1.5609821 -515.90537 0 449500 -515.90537 -515.90537 0.058646822 0.082413562 -0.066367716 0.15989462 -515.90537 0 449600 -515.90537 -515.90537 0.0075241067 0.016750586 -0.01288713 0.018708863 -515.90537 0 449633 -515.90537 -515.90537 -0.040415207 -0.039112095 -0.015507661 -0.066625865 -515.90537 0 Loop time of 0.510947 on 1 procs for 531 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 = -515.903430559 -515.90536707 -515.90536707 Force two-norm initial, final = 0.716988 7.77505e-05 Force max component initial, final = 0.668566 5.27128e-05 Final line search alpha, max atom move = 1 5.27128e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42262 | 0.42262 | 0.42262 | 0.0 | 82.71 Neigh | 0.030013 | 0.030013 | 0.030013 | 0.0 | 5.87 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 3.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.04236 | | | 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 = 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 : 449633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449633 -515.92958 -515.92958 -206.06045 -316.65421 163.40274 -464.92987 -515.92958 0 449700 -515.93013 -515.93013 -3.4134521 -7.8804604 -12.416595 10.056699 -515.93013 0 449800 -515.93015 -515.93015 -2.246477 -3.3484748 -3.031839 -0.3591172 -515.93015 0 449900 -515.93015 -515.93015 0.033747487 0.029268052 0.3810709 -0.30909649 -515.93015 0 450000 -515.93015 -515.93015 0.0039906658 0.034541619 -0.022051101 -0.00051852022 -515.93015 0 450062 -515.93015 -515.93015 0.00096828247 0.0023429166 -0.00019292297 0.0007548538 -515.93015 0 Loop time of 0.401511 on 1 procs for 429 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 = -515.929583199 -515.930145962 -515.930145962 Force two-norm initial, final = 0.472249 1.97476e-06 Force max component initial, final = 0.367721 1.85296e-06 Final line search alpha, max atom move = 1 1.85296e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33067 | 0.33067 | 0.33067 | 0.0 | 82.36 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 6.62 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.11 Other | | 0.03162 | | | 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: 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 : 450062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450062 -515.92015 -515.92015 -163.35585 -482.47684 114.41305 -122.00376 -515.92015 0 450100 -515.92021 -515.92021 7.9894702 3.3967872 3.1524131 17.41921 -515.92021 0 450200 -515.92022 -515.92022 -4.4214779 -0.024201745 -5.8187413 -7.4214907 -515.92022 0 450300 -515.92022 -515.92022 -0.3123794 -0.30043264 -0.49662023 -0.14008532 -515.92022 0 450400 -515.92022 -515.92022 -0.14088261 -0.2392372 -0.10213492 -0.081275722 -515.92022 0 450419 -515.92022 -515.92022 -0.00082826656 -0.013546378 -0.0070686052 0.018130184 -515.92022 0 Loop time of 0.305446 on 1 procs for 357 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 = -515.920153814 -515.920219235 -515.920219235 Force two-norm initial, final = 0.404165 4.40252e-05 Force max component initial, final = 0.381545 1.43363e-05 Final line search alpha, max atom move = 1 1.43363e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2648 | 0.2648 | 0.2648 | 0.0 | 86.69 Neigh | 0.0069761 | 0.0069761 | 0.0069761 | 0.0 | 2.28 Comm | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 2.76 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.11 Other | | 0.02483 | | | 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: 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 = 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 : 450419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450419 -515.88047 -515.88047 -51.273519 -512.52894 135.72034 222.98805 -515.88047 0 450500 -515.88072 -515.88072 -2.203605 -2.6146956 -1.6291918 -2.3669276 -515.88072 0 450600 -515.88072 -515.88072 0.039439403 0.022260166 0.10339156 -0.0073335151 -515.88072 0 450700 -515.88072 -515.88072 0.010146477 0.031011883 0.016385336 -0.01695779 -515.88072 0 450800 -515.88072 -515.88072 -6.7782817e-05 -0.00025115099 -0.0002194415 0.00026724404 -515.88072 0 450896 -515.88072 -515.88072 -4.1980793e-09 3.0168076e-08 -1.6891163e-08 -2.587115e-08 -515.88072 0 Loop time of 0.452407 on 1 procs for 477 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 = -515.880474774 -515.880718077 -515.880718077 Force two-norm initial, final = 0.459202 5.14406e-11 Force max component initial, final = 0.405271 2.38599e-11 Final line search alpha, max atom move = 1 2.38599e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39265 | 0.39265 | 0.39265 | 0.0 | 86.79 Neigh | 0.0080152 | 0.0080152 | 0.0080152 | 0.0 | 1.77 Comm | 0.012467 | 0.012467 | 0.012467 | 0.0 | 2.76 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.0387 | | | 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 = 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 : 450896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450896 -515.81858 -515.81858 105.83757 -417.79192 194.28484 541.01977 -515.81858 0 450900 -515.81919 -515.81919 -11.146285 -133.77887 -147.4231 247.76311 -515.81919 0 451000 -515.81957 -515.81957 2.6180629 5.2509579 4.6302515 -2.0270205 -515.81957 0 451100 -515.81957 -515.81957 -0.10544898 0.24728703 -0.55543235 -0.0082016236 -515.81957 0 451200 -515.81957 -515.81957 -0.24866016 -0.15820151 -0.35080353 -0.23697543 -515.81957 0 451294 -515.81957 -515.81957 -0.00070728457 0.0016953393 -0.0035072753 -0.00030991769 -515.81957 0 Loop time of 0.350419 on 1 procs for 398 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 = -515.818575683 -515.819569871 -515.819569871 Force two-norm initial, final = 0.578117 7.91307e-06 Force max component initial, final = 0.427795 2.77327e-06 Final line search alpha, max atom move = 1 2.77327e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 83.40 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 5.70 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 2.92 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.11 Other | | 0.02749 | | | 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: 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 = 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 : 451294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451294 -515.74544 -515.74544 276.74968 -224.76559 250.43173 804.58288 -515.74544 0 451300 -515.74668 -515.74668 21.010327 -40.575569 176.16612 -72.559569 -515.74668 0 451400 -515.74746 -515.74746 -2.7074841 -1.4507162 -4.2416357 -2.4301005 -515.74746 0 451500 -515.74747 -515.74747 -1.2462802 -1.1571221 -1.9390795 -0.64263903 -515.74747 0 451600 -515.74747 -515.74747 -0.4552065 0.59356028 -0.93562224 -1.0235575 -515.74747 0 451700 -515.74747 -515.74747 0.028648755 0.047853357 -0.25776571 0.29585862 -515.74747 0 451800 -515.74747 -515.74747 -0.0096032705 -0.043224851 -0.12538142 0.13979646 -515.74747 0 451900 -515.74747 -515.74747 -0.0016577455 -0.012171867 0.021718607 -0.014519977 -515.74747 0 452000 -515.74747 -515.74747 0.0044803501 0.0044395121 0.0045103167 0.0044912214 -515.74747 0 452020 -515.74747 -515.74747 -1.4169145e-06 -2.1167057e-05 3.4106295e-05 -1.7189981e-05 -515.74747 0 Loop time of 0.628745 on 1 procs for 726 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 = -515.745440813 -515.747468615 -515.747468615 Force two-norm initial, final = 0.71606 5.1869e-07 Force max component initial, final = 0.636264 1.00137e-07 Final line search alpha, max atom move = 1 1.00137e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53335 | 0.53335 | 0.53335 | 0.0 | 84.83 Neigh | 0.026141 | 0.026141 | 0.026141 | 0.0 | 4.16 Comm | 0.018138 | 0.018138 | 0.018138 | 0.0 | 2.88 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05033 | | | 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: 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 = 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 : 452020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452020 -515.67322 -515.67322 411.94786 -20.187257 274.57521 981.45562 -515.67322 0 452100 -515.67608 -515.67608 30.826909 -18.802801 61.160325 50.123202 -515.67608 0 452200 -515.67615 -515.67615 0.093130625 -0.55852135 1.4077354 -0.56982223 -515.67615 0 452300 -515.67615 -515.67615 1.3908496 1.1525076 2.1800222 0.84001897 -515.67615 0 452400 -515.67615 -515.67615 0.0086870702 0.022886125 0.055144393 -0.051969308 -515.67615 0 452500 -515.67615 -515.67615 0.010244471 0.082713723 -0.097923001 0.045942691 -515.67615 0 452600 -515.67615 -515.67615 -0.005866458 -0.005870684 -0.0070925056 -0.0046361844 -515.67615 0 452654 -515.67615 -515.67615 0.00011293579 -0.00013907094 0.00018368081 0.00029419749 -515.67615 0 Loop time of 0.577107 on 1 procs for 634 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 = -515.673217276 -515.676149981 -515.676149981 Force two-norm initial, final = 0.836815 4.31369e-07 Force max component initial, final = 0.776309 2.32697e-07 Final line search alpha, max atom move = 1 2.32697e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47588 | 0.47588 | 0.47588 | 0.0 | 82.46 Neigh | 0.037061 | 0.037061 | 0.037061 | 0.0 | 6.42 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.04619 | | | 8.00 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 = 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 : 452654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452654 -515.61066 -515.61066 425.79596 5.4708673 242.88553 1029.0315 -515.61066 0 452700 -515.61343 -515.61343 20.716125 18.999327 35.206262 7.9427864 -515.61343 0 452800 -515.61364 -515.61364 -1.0655826 -3.2301935 -2.9545583 2.9880041 -515.61364 0 452900 -515.61364 -515.61364 0.34726854 0.75178185 0.18196509 0.10805869 -515.61364 0 453000 -515.61364 -515.61364 0.13441704 0.22311053 -0.13466887 0.31480946 -515.61364 0 453095 -515.61364 -515.61364 0.045610835 0.075340041 -0.0069906343 0.068483097 -515.61364 0 Loop time of 0.433057 on 1 procs for 441 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610658972 -515.61363704 -515.61363704 Force two-norm initial, final = 0.864552 8.10125e-05 Force max component initial, final = 0.814212 5.96352e-05 Final line search alpha, max atom move = 1 5.96352e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35505 | 0.35505 | 0.35505 | 0.0 | 81.99 Neigh | 0.028577 | 0.028577 | 0.028577 | 0.0 | 6.60 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 3.05 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.10 Other | | 0.0357 | | | 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: 19510 ave 19510 max 19510 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 : 453095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453095 -515.56117 -515.56117 427.02061 82.432159 191.0049 1007.6248 -515.56117 0 453100 -515.56263 -515.56263 -460.56741 -467.2957 -453.70218 -460.70435 -515.56263 0 453200 -515.56411 -515.56411 -1.684136 -2.1118627 -6.4038847 3.4633393 -515.56411 0 453300 -515.56413 -515.56413 0.80173317 2.8546772 -2.8372526 2.3877749 -515.56413 0 453400 -515.56413 -515.56413 0.62159117 0.71634629 0.052894691 1.0955325 -515.56413 0 453500 -515.56413 -515.56413 0.6090185 -0.33495714 0.7290687 1.4329439 -515.56413 0 453563 -515.56413 -515.56413 -0.038455498 -0.040172551 -0.059141002 -0.016052942 -515.56413 0 Loop time of 0.438899 on 1 procs for 468 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 = -515.561173473 -515.564130172 -515.564130172 Force two-norm initial, final = 0.838478 6.55456e-05 Force max component initial, final = 0.797544 4.68305e-05 Final line search alpha, max atom move = 1 4.68305e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35894 | 0.35894 | 0.35894 | 0.0 | 81.78 Neigh | 0.031132 | 0.031132 | 0.031132 | 0.0 | 7.09 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 3.02 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.03503 | | | 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 = 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 : 453563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453563 -515.529 -515.529 393.94961 115.02684 162.39863 904.42337 -515.529 0 453600 -515.53088 -515.53088 -79.629111 -125.49588 -64.550533 -48.840924 -515.53088 0 453700 -515.5311 -515.5311 -5.9693722 -2.3116939 -7.0996194 -8.4968032 -515.5311 0 453800 -515.5311 -515.5311 -0.77368262 -0.12261322 -1.1693411 -1.0290936 -515.5311 0 453900 -515.5311 -515.5311 0.46323859 0.11006406 0.82662504 0.45302665 -515.5311 0 454000 -515.5311 -515.5311 -0.072681753 -0.047481923 0.34704541 -0.51760875 -515.5311 0 454100 -515.5311 -515.5311 -0.0026636217 -0.0091626714 -0.017874837 0.019046643 -515.5311 0 454150 -515.5311 -515.5311 -0.0026909616 -0.0019462277 0.0065195394 -0.012646197 -515.5311 0 Loop time of 0.537601 on 1 procs for 587 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 = -515.529000894 -515.531100592 -515.531100592 Force two-norm initial, final = 0.751289 1.14645e-05 Force max component initial, final = 0.716145 1.00133e-05 Final line search alpha, max atom move = 1 1.00133e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45029 | 0.45029 | 0.45029 | 0.0 | 83.76 Neigh | 0.027038 | 0.027038 | 0.027038 | 0.0 | 5.03 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.0437 | | | 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 = 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 : 454150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454150 -515.51022 -515.51022 216.76389 -92.30595 99.60513 642.99249 -515.51022 0 454200 -515.51109 -515.51109 100.19448 88.122724 84.548376 127.91234 -515.51109 0 454300 -515.51115 -515.51115 -3.2846599 -3.6133239 -3.3704793 -2.8701764 -515.51115 0 454400 -515.51115 -515.51115 -2.9431209 -2.8443856 -3.3199633 -2.6650137 -515.51115 0 454500 -515.51115 -515.51115 -3.0516712 -3.4002195 -5.7023998 -0.052394284 -515.51115 0 454600 -515.51116 -515.51116 0.33270847 -0.51705137 0.74318221 0.77199457 -515.51116 0 454700 -515.51116 -515.51116 -0.0079340702 0.133374 -0.24235275 0.085176531 -515.51116 0 454800 -515.51116 -515.51116 0.048651297 0.042554106 0.0023917373 0.10100805 -515.51116 0 454886 -515.51116 -515.51116 0.00017370228 0.013333723 -0.0035452455 -0.0092673709 -515.51116 0 Loop time of 0.667105 on 1 procs for 736 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 = -515.5102248 -515.511155289 -515.511155289 Force two-norm initial, final = 0.530456 1.34936e-05 Force max component initial, final = 0.509306 1.0564e-05 Final line search alpha, max atom move = 1 1.0564e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57455 | 0.57455 | 0.57455 | 0.0 | 86.13 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 2.52 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 2.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.05611 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 454886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454886 -515.50143 -515.50143 149.6589 -37.061009 50.336013 435.7017 -515.50143 0 454900 -515.50167 -515.50167 -82.016991 -111.16698 -121.89504 -12.988957 -515.50167 0 455000 -515.50179 -515.50179 -0.30321886 -1.5449282 1.7856224 -1.1503507 -515.50179 0 455100 -515.50179 -515.50179 0.16197267 0.19889409 0.067861025 0.21916289 -515.50179 0 455200 -515.50179 -515.50179 -0.014688647 -0.020786411 -0.014446807 -0.0088327234 -515.50179 0 455203 -515.50179 -515.50179 -0.005546712 -0.0074531451 -2.8344215e-05 -0.0091586465 -515.50179 0 Loop time of 0.29598 on 1 procs for 317 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 = -515.501426077 -515.501789594 -515.501789594 Force two-norm initial, final = 0.353498 1.49644e-05 Force max component initial, final = 0.345179 7.2555e-06 Final line search alpha, max atom move = 1 7.2555e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24693 | 0.24693 | 0.24693 | 0.0 | 83.43 Neigh | 0.015972 | 0.015972 | 0.015972 | 0.0 | 5.40 Comm | 0.0087035 | 0.0087035 | 0.0087035 | 0.0 | 2.94 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02401 | | | 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 = 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 : 455203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455203 -515.50289 -515.50289 117.71147 51.962557 11.470466 289.70138 -515.50289 0 455300 -515.50301 -515.50301 0.22773675 0.30506325 0.94595677 -0.56780977 -515.50301 0 455400 -515.50301 -515.50301 0.33592451 0.11425755 -0.16253456 1.0560505 -515.50301 0 455500 -515.50301 -515.50301 0.19788346 0.19227342 0.28407824 0.11729871 -515.50301 0 455600 -515.50301 -515.50301 0.003033114 0.0085671086 0.0030837964 -0.002551563 -515.50301 0 455604 -515.50301 -515.50301 -0.0072983417 0.071413544 0.0026553248 -0.095963894 -515.50301 0 Loop time of 0.355092 on 1 procs for 401 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 = -515.502890662 -515.503011205 -515.503011205 Force two-norm initial, final = 0.23476 9.52526e-05 Force max component initial, final = 0.22954 7.60341e-05 Final line search alpha, max atom move = 1 7.60341e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30207 | 0.30207 | 0.30207 | 0.0 | 85.07 Neigh | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.44 Comm | 0.010218 | 0.010218 | 0.010218 | 0.0 | 2.88 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.10 Other | | 0.03016 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 455604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455604 -515.51453 -515.51453 102.48994 142.6991 -18.789619 183.56033 -515.51453 0 455700 -515.51458 -515.51458 -0.066054483 7.260607 1.5973086 -9.0560791 -515.51458 0 455800 -515.51458 -515.51458 0.2469837 0.58627671 0.12006123 0.034613152 -515.51458 0 455900 -515.51458 -515.51458 0.26609556 0.33565003 0.19377381 0.26886284 -515.51458 0 456000 -515.51458 -515.51458 -0.0064837372 -0.017350613 0.017383967 -0.019484566 -515.51458 0 456099 -515.51458 -515.51458 -0.0039833971 -0.0053546872 -0.00433293 -0.002262574 -515.51458 0 Loop time of 0.442236 on 1 procs for 495 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 = -515.514525557 -515.514582249 -515.514582249 Force two-norm initial, final = 0.187467 5.8649e-06 Force max component initial, final = 0.145454 4.24316e-06 Final line search alpha, max atom move = 1 4.24316e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3827 | 0.3827 | 0.3827 | 0.0 | 86.54 Neigh | 0.0078154 | 0.0078154 | 0.0078154 | 0.0 | 1.77 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.84 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.03862 | | | 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 = 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 : 456099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456099 -515.53565 -515.53565 56.473521 167.14142 -48.208898 50.48804 -515.53565 0 456100 -515.53566 -515.53566 -69.741891 -52.365179 -89.943691 -66.916803 -515.53566 0 456200 -515.53577 -515.53577 -0.14433498 -0.39891085 -0.013222569 -0.020871522 -515.53577 0 456300 -515.53577 -515.53577 -0.0079405128 -0.015071747 0.001089123 -0.0098389142 -515.53577 0 456400 -515.53577 -515.53577 -0.00073957396 -0.00095544025 -7.2688305e-05 -0.0011905933 -515.53577 0 456487 -515.53577 -515.53577 2.2793755e-05 -8.3177259e-07 4.1268369e-05 2.7944668e-05 -515.53577 0 Loop time of 0.323874 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 = -515.53564908 -515.535771395 -515.535771395 Force two-norm initial, final = 0.156853 3.96883e-08 Force max component initial, final = 0.132452 3.27053e-08 Final line search alpha, max atom move = 1 3.27053e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2849 | 0.2849 | 0.2849 | 0.0 | 87.97 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.48 Comm | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 2.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.11 Other | | 0.02791 | | | 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456487 -515.56772 -515.56772 -104.57647 -49.504746 -84.577329 -179.64733 -515.56772 0 456500 -515.56817 -515.56817 -10.591394 -90.995434 -44.792716 104.01397 -515.56817 0 456600 -515.56822 -515.56822 0.37176701 -2.8950285 1.2620213 2.7483082 -515.56822 0 456700 -515.56822 -515.56822 -0.18643539 -0.76523254 -0.34732527 0.55325163 -515.56822 0 456800 -515.56822 -515.56822 -0.4281203 -0.33958437 -0.23759616 -0.70718036 -515.56822 0 456900 -515.56822 -515.56822 0.052733845 0.06008718 0.056713853 0.041400504 -515.56822 0 456939 -515.56822 -515.56822 -3.8686157e-05 0.00024690295 -0.0010891943 0.00072623291 -515.56822 0 Loop time of 0.42126 on 1 procs for 452 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 = -515.567715887 -515.568224453 -515.568224453 Force two-norm initial, final = 0.197799 1.73209e-06 Force max component initial, final = 0.142365 8.63069e-07 Final line search alpha, max atom move = 1 8.63069e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35487 | 0.35487 | 0.35487 | 0.0 | 84.24 Neigh | 0.017745 | 0.017745 | 0.017745 | 0.0 | 4.21 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 2.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.11 Other | | 0.03569 | | | 8.47 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 = 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 : 456939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456939 -515.61233 -515.61233 -173.51899 -46.535829 -106.95779 -367.06334 -515.61233 0 457000 -515.61327 -515.61327 -35.954131 -37.490392 -32.476456 -37.895544 -515.61327 0 457100 -515.61329 -515.61329 -1.2229954 -2.2010249 -3.5325623 2.064601 -515.61329 0 457200 -515.61329 -515.61329 0.73526506 1.503026 0.51654419 0.18622501 -515.61329 0 457300 -515.61329 -515.61329 -0.1094895 -0.07207257 -0.028942438 -0.2274535 -515.61329 0 457400 -515.61329 -515.61329 -0.0035927571 0.0084978736 -0.025930329 0.0066541837 -515.61329 0 457445 -515.61329 -515.61329 8.1805351e-05 9.2147953e-05 6.6335289e-05 8.6932812e-05 -515.61329 0 Loop time of 0.452867 on 1 procs for 506 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 = -515.612327228 -515.613287106 -515.613287106 Force two-norm initial, final = 0.337649 1.22893e-07 Force max component initial, final = 0.290856 7.30064e-08 Final line search alpha, max atom move = 1 7.30064e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37744 | 0.37744 | 0.37744 | 0.0 | 83.34 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 5.32 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.01 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.03713 | | | 8.20 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: 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 = 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 : 457445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457445 -515.66597 -515.66597 -224.01003 -4.3648124 -138.14724 -529.51804 -515.66597 0 457500 -515.66732 -515.66732 1.1205677 -6.5973324 -1.1816388 11.140674 -515.66732 0 457600 -515.66735 -515.66735 -1.9022455 -2.4932276 -2.8633812 -0.35012773 -515.66735 0 457700 -515.66735 -515.66735 0.381992 0.90853403 -0.05519663 0.29263861 -515.66735 0 457800 -515.66735 -515.66735 -0.67981989 -0.64794351 -0.68219011 -0.70932606 -515.66735 0 457900 -515.66735 -515.66735 -0.036729553 -0.015952124 -0.053233493 -0.041003043 -515.66735 0 457987 -515.66735 -515.66735 0.00017645832 -0.00038476091 0.00069817107 0.00021596479 -515.66735 0 Loop time of 0.466039 on 1 procs for 542 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665971878 -515.667353114 -515.667353114 Force two-norm initial, final = 0.463508 1.06091e-06 Force max component initial, final = 0.419517 5.53036e-07 Final line search alpha, max atom move = 1 5.53036e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38996 | 0.38996 | 0.38996 | 0.0 | 83.67 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 5.23 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 2.98 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.11 Other | | 0.03724 | | | 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 = 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 : 457987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457987 -515.72583 -515.72583 -286.2699 -37.051325 -172.56146 -649.19693 -515.72583 0 458000 -515.72717 -515.72717 -34.9302 51.836969 -42.333506 -114.29406 -515.72717 0 458100 -515.72753 -515.72753 5.5106116 4.7315032 6.566757 5.2335745 -515.72753 0 458200 -515.72753 -515.72753 -1.7069626 -4.7357378 -0.54726391 0.16211377 -515.72753 0 458262 -515.72753 -515.72753 0.12122576 0.16914223 0.10622748 0.088307554 -515.72753 0 Loop time of 0.246156 on 1 procs for 275 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 = -515.725826563 -515.72753434 -515.72753434 Force two-norm initial, final = 0.561056 0.000174783 Force max component initial, final = 0.514233 0.000133944 Final line search alpha, max atom move = 1 0.000133944 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19751 | 0.19751 | 0.19751 | 0.0 | 80.24 Neigh | 0.021825 | 0.021825 | 0.021825 | 0.0 | 8.87 Comm | 0.007699 | 0.007699 | 0.007699 | 0.0 | 3.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.01883 | | | 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 = 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 : 458262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458262 -515.78604 -515.78604 -200.30537 132.61031 -150.07798 -583.44845 -515.78604 0 458300 -515.78727 -515.78727 -78.615462 -97.743132 -4.0217131 -134.08154 -515.78727 0 458400 -515.78734 -515.78734 -1.5081441 3.2745856 -17.763621 9.9646025 -515.78734 0 458500 -515.78734 -515.78734 5.216243 2.5424123 3.9036532 9.2026636 -515.78734 0 458600 -515.78734 -515.78734 -0.32341251 -0.94296036 0.93923444 -0.96651161 -515.78734 0 458700 -515.78734 -515.78734 0.67655342 -0.12857121 1.5990822 0.55914927 -515.78734 0 458800 -515.78734 -515.78734 0.10855473 0.12505351 -0.01418718 0.21479784 -515.78734 0 458886 -515.78734 -515.78734 0.032113372 0.033417235 0.049654531 0.013268349 -515.78734 0 Loop time of 0.586424 on 1 procs for 624 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 = -515.786044577 -515.787342661 -515.787342661 Force two-norm initial, final = 0.511094 5.90682e-05 Force max component initial, final = 0.462045 3.93178e-05 Final line search alpha, max atom move = 1 3.93178e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 82.52 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 6.10 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.04842 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 458886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458886 -515.83644 -515.83644 -58.552137 316.17032 -105.08783 -386.7389 -515.83644 0 458900 -515.83693 -515.83693 46.073154 117.75666 -38.447572 58.910371 -515.83693 0 459000 -515.83704 -515.83704 6.7407935 2.1337927 2.7849873 15.303601 -515.83704 0 459100 -515.83704 -515.83704 -0.020167688 -0.50111626 0.36718041 0.073432794 -515.83704 0 459200 -515.83704 -515.83704 0.28533219 0.30784047 0.42340562 0.12475047 -515.83704 0 459300 -515.83704 -515.83704 -0.00012310676 -0.00011863952 -0.00013994398 -0.00011073678 -515.83704 0 459318 -515.83704 -515.83704 -2.4836132e-06 -0.00018810269 0.00016258585 1.8066008e-05 -515.83704 0 Loop time of 0.392384 on 1 procs for 432 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 = -515.836443672 -515.83703549 -515.83703549 Force two-norm initial, final = 0.416375 2.29889e-07 Force max component initial, final = 0.306214 1.48902e-07 Final line search alpha, max atom move = 1 1.48902e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33371 | 0.33371 | 0.33371 | 0.0 | 85.05 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 3.32 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 2.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.03347 | | | 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 = 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 : 459318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459318 -515.86765 -515.86765 43.586238 387.51102 -78.108443 -178.64387 -515.86765 0 459400 -515.86779 -515.86779 -0.22887319 3.4102818 -1.2041717 -2.8927296 -515.86779 0 459500 -515.86779 -515.86779 -0.10067749 0.18658645 0.13570154 -0.62432047 -515.86779 0 459600 -515.86779 -515.86779 -0.019984289 0.017026423 -0.1420252 0.06504591 -515.86779 0 459605 -515.86779 -515.86779 -0.011584136 -0.0024383551 -0.0051246127 -0.027189442 -515.86779 0 Loop time of 0.251763 on 1 procs for 287 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.867653732 -515.867793343 -515.867793343 Force two-norm initial, final = 0.345912 4.64093e-05 Force max component initial, final = 0.306804 2.15288e-05 Final line search alpha, max atom move = 1 2.15288e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21163 | 0.21163 | 0.21163 | 0.0 | 84.06 Neigh | 0.011497 | 0.011497 | 0.011497 | 0.0 | 4.57 Comm | 0.007479 | 0.007479 | 0.007479 | 0.0 | 2.97 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.11 Other | | 0.02082 | | | 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: 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 = 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 : 459605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459605 -515.87325 -515.87325 23.972148 285.83207 -116.68904 -97.226586 -515.87325 0 459700 -515.87329 -515.87329 0.36322242 0.73379992 -0.51722445 0.87309179 -515.87329 0 459800 -515.87329 -515.87329 0.17573217 -0.18661555 0.4866497 0.22716237 -515.87329 0 459900 -515.87329 -515.87329 0.030864679 0.055294825 0.040317604 -0.0030183934 -515.87329 0 460000 -515.87329 -515.87329 -0.0013412772 0.0027676677 0.0028098413 -0.0096013407 -515.87329 0 460100 -515.87329 -515.87329 -3.7545002e-05 -4.8679338e-05 -4.519395e-05 -1.8761719e-05 -515.87329 0 460134 -515.87329 -515.87329 5.224956e-05 8.5870704e-05 3.5476825e-05 3.540115e-05 -515.87329 0 Loop time of 0.421579 on 1 procs for 529 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 = -515.873254192 -515.873288468 -515.873288468 Force two-norm initial, final = 0.256765 7.95688e-08 Force max component initial, final = 0.226302 6.79781e-08 Final line search alpha, max atom move = 1 6.79781e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 87.67 Neigh | 0.0044715 | 0.0044715 | 0.0044715 | 0.0 | 1.06 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 2.77 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.11 Other | | 0.03531 | | | 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: 19518 ave 19518 max 19518 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 : 460134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460134 -515.84894 -515.84894 -18.436509 111.92284 -173.80315 6.570783 -515.84894 0 460200 -515.8491 -515.8491 0.47643783 -1.5137161 0.81653856 2.126491 -515.8491 0 460300 -515.8491 -515.8491 0.48689508 1.424067 -0.36298552 0.39960379 -515.8491 0 460400 -515.8491 -515.8491 0.093085678 0.10007147 0.4647065 -0.28552093 -515.8491 0 460500 -515.8491 -515.8491 -0.01704706 -0.025119258 -0.020721911 -0.0053000088 -515.8491 0 460600 -515.8491 -515.8491 -0.00012184375 0.00040451219 -0.00068264966 -8.7393791e-05 -515.8491 0 460700 -515.8491 -515.8491 -1.4523392e-08 1.0744141e-07 -2.2288806e-07 7.1876467e-08 -515.8491 0 460800 -515.8491 -515.8491 1.8511e-09 6.4242313e-09 9.2210497e-10 -1.7930364e-09 -515.8491 0 460827 -515.8491 -515.8491 5.8167492e-09 4.7871191e-09 5.5301583e-09 7.1329702e-09 -515.8491 0 Loop time of 0.583738 on 1 procs for 693 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 = -515.848944272 -515.849097672 -515.849097672 Force two-norm initial, final = 0.177684 8.66419e-12 Force max component initial, final = 0.137606 5.64736e-12 Final line search alpha, max atom move = 1 5.64736e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51167 | 0.51167 | 0.51167 | 0.0 | 87.65 Neigh | 0.0037534 | 0.0037534 | 0.0037534 | 0.0 | 0.64 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 2.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.05108 | | | 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: 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 : 460827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460827 -515.7937 -515.7937 43.167727 25.695934 -144.02555 247.8328 -515.7937 0 460900 -515.79448 -515.79448 8.9201363 -4.2448848 20.927667 10.077627 -515.79448 0 461000 -515.79449 -515.79449 0.76112345 -0.033190978 1.0234337 1.2931277 -515.79449 0 461100 -515.79449 -515.79449 2.0701475 0.69119257 3.0176792 2.5015707 -515.79449 0 461200 -515.79449 -515.79449 0.013859545 -0.028558312 -0.078665252 0.1488022 -515.79449 0 461250 -515.79449 -515.79449 7.2025274e-05 -0.0013078375 0.00020316563 0.0013207477 -515.79449 0 Loop time of 0.378603 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793702952 -515.794488189 -515.794488189 Force two-norm initial, final = 0.2678 3.26434e-06 Force max component initial, final = 0.19622 1.04563e-06 Final line search alpha, max atom move = 1 1.04563e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31998 | 0.31998 | 0.31998 | 0.0 | 84.52 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.89 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 2.93 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.11 Other | | 0.03232 | | | 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: 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 : 461250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461250 -515.71157 -515.71157 154.00629 -5.1769879 -72.6909 539.88675 -515.71157 0 461300 -515.7135 -515.7135 12.510745 15.23746 8.4540502 13.840724 -515.7135 0 461400 -515.71357 -515.71357 -2.2398911 1.599633 -2.5748341 -5.7444721 -515.71357 0 461500 -515.71357 -515.71357 -0.75986944 -1.9119474 -0.77861643 0.41095555 -515.71357 0 461600 -515.71357 -515.71357 0.40546724 0.32088709 0.68734398 0.20817066 -515.71357 0 461700 -515.71357 -515.71357 0.051052004 0.017001926 0.10830533 0.027848759 -515.71357 0 461764 -515.71357 -515.71357 0.051298925 0.042858375 0.12642078 -0.015382375 -515.71357 0 Loop time of 0.473404 on 1 procs for 514 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 = -515.711565341 -515.713572914 -515.713572914 Force two-norm initial, final = 0.481341 0.00011103 Force max component initial, final = 0.427485 0.000100119 Final line search alpha, max atom move = 1 0.000100119 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38939 | 0.38939 | 0.38939 | 0.0 | 82.25 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 6.29 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.03913 | | | 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: 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 = 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 : 461764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461764 -515.6105 -515.6105 270.42921 6.7864517 7.6808791 796.82029 -515.6105 0 461800 -515.61371 -515.61371 42.448663 32.636874 26.29926 68.409856 -515.61371 0 461900 -515.61397 -515.61397 1.22664 -6.7883747 19.6848 -9.2165051 -515.61397 0 462000 -515.61397 -515.61397 0.13838357 0.21040342 0.0044739083 0.20027338 -515.61397 0 462100 -515.61397 -515.61397 -0.022567822 0.029082339 0.0084231225 -0.10520893 -515.61397 0 462200 -515.61397 -515.61397 0.015286058 -0.061846011 0.06621113 0.041493053 -515.61397 0 462202 -515.61397 -515.61397 0.011002457 0.013020983 0.011251718 0.0087346701 -515.61397 0 Loop time of 0.416065 on 1 procs for 438 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 = -515.610498996 -515.613970596 -515.613970596 Force two-norm initial, final = 0.688266 2.00619e-05 Force max component initial, final = 0.63103 1.03151e-05 Final line search alpha, max atom move = 1 1.03151e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33616 | 0.33616 | 0.33616 | 0.0 | 80.80 Neigh | 0.032835 | 0.032835 | 0.032835 | 0.0 | 7.89 Comm | 0.013046 | 0.013046 | 0.013046 | 0.0 | 3.14 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03346 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 462202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462202 -515.50027 -515.50027 352.56641 20.114684 65.631117 971.95342 -515.50027 0 462300 -515.50485 -515.50485 -20.343303 0.31682679 -25.701291 -35.645444 -515.50485 0 462400 -515.50493 -515.50493 2.992634 3.4809529 5.4035244 0.093424621 -515.50493 0 462500 -515.50493 -515.50493 -1.1433781 -0.29636326 -3.9639237 0.83015254 -515.50493 0 462600 -515.50493 -515.50493 -0.18578777 0.063969326 -1.0569175 0.43558488 -515.50493 0 462700 -515.50493 -515.50493 -0.061781809 -0.09093218 -0.023400304 -0.071012942 -515.50493 0 462800 -515.50493 -515.50493 0.0042397251 0.0053174183 0.0060296743 0.0013720828 -515.50493 0 462819 -515.50493 -515.50493 0.00072841354 -0.00015289549 0.0012880122 0.001050124 -515.50493 0 Loop time of 0.552346 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500269344 -515.504930368 -515.504930368 Force two-norm initial, final = 0.833147 1.36556e-06 Force max component initial, final = 0.769924 1.02061e-06 Final line search alpha, max atom move = 1 1.02061e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 82.50 Neigh | 0.034207 | 0.034207 | 0.034207 | 0.0 | 6.19 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.04 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.11 Other | | 0.04496 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 462819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462819 -515.38848 -515.38848 327.63281 -102.27658 59.43891 1025.7361 -515.38848 0 462900 -515.39327 -515.39327 13.235937 13.563336 21.036026 5.10845 -515.39327 0 463000 -515.39336 -515.39336 -3.18524 -1.6134079 7.6074223 -15.549734 -515.39336 0 463100 -515.39336 -515.39336 0.22967036 0.056165384 0.18202823 0.45081747 -515.39336 0 463200 -515.39336 -515.39336 -0.073038026 -0.066045345 -0.069513022 -0.083555713 -515.39336 0 463300 -515.39336 -515.39336 -0.0056703442 -0.0028276471 -0.0064579846 -0.007725401 -515.39336 0 463400 -515.39336 -515.39336 -7.9883674e-07 -7.2495104e-07 -5.493267e-06 3.8217079e-06 -515.39336 0 463422 -515.39336 -515.39336 -8.3402444e-06 -7.7897788e-06 -1.0886126e-05 -6.3448279e-06 -515.39336 0 Loop time of 0.548547 on 1 procs for 603 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 = -515.388477891 -515.393364618 -515.393364618 Force two-norm initial, final = 0.877506 1.2557e-08 Force max component initial, final = 0.812796 8.62877e-09 Final line search alpha, max atom move = 1 8.62877e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45097 | 0.45097 | 0.45097 | 0.0 | 82.21 Neigh | 0.036225 | 0.036225 | 0.036225 | 0.0 | 6.60 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 3.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.04412 | | | 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: 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 = 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 : 463422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463422 -515.35818 -515.35818 159.28922 34.100947 -53.259612 497.02632 -515.35818 0 463500 -515.3589 -515.3589 13.169449 25.595034 18.068667 -4.1553553 -515.3589 0 463600 -515.35892 -515.35892 -0.93389686 -0.40103726 -0.55855504 -1.8420983 -515.35892 0 463700 -515.35892 -515.35892 -1.2330274 -1.4742412 -0.41875022 -1.8060907 -515.35892 0 463800 -515.35892 -515.35892 -0.0032331614 0.021203384 0.021642744 -0.052545612 -515.35892 0 463900 -515.35892 -515.35892 0.0264706 0.038066726 0.0045436006 0.036801473 -515.35892 0 464000 -515.35892 -515.35892 4.22048e-06 1.2013985e-05 -6.625237e-06 7.2726922e-06 -515.35892 0 464100 -515.35892 -515.35892 5.3409731e-07 5.5331594e-07 9.1225758e-07 1.3671843e-07 -515.35892 0 464200 -515.35892 -515.35892 -3.1873643e-09 -6.9225657e-10 3.7577729e-09 -1.2627609e-08 -515.35892 0 464208 -515.35892 -515.35892 1.9346125e-08 5.8122432e-09 2.3979579e-08 2.8246552e-08 -515.35892 0 Loop time of 0.706412 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.358180191 -515.358916698 -515.358916698 Force two-norm initial, final = 0.41028 3.46898e-11 Force max component initial, final = 0.393972 2.23888e-11 Final line search alpha, max atom move = 1 2.23888e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59909 | 0.59909 | 0.59909 | 0.0 | 84.81 Neigh | 0.027321 | 0.027321 | 0.027321 | 0.0 | 3.87 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.05865 | | | 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 = 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 : 464208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464208 -515.23979 -515.23979 268.55566 -239.3457 19.747145 1025.2655 -515.23979 0 464300 -515.24462 -515.24462 -6.979052 -18.525238 3.9947504 -6.4066684 -515.24462 0 464400 -515.24467 -515.24467 0.28116029 -0.14793442 0.76950386 0.22191143 -515.24467 0 464500 -515.24467 -515.24467 -0.15119483 -0.1872834 -0.31483371 0.04853261 -515.24467 0 464600 -515.24467 -515.24467 -0.061428436 -0.033609712 -0.07967216 -0.071003437 -515.24467 0 464687 -515.24467 -515.24467 -0.00075675407 0.0019088009 -0.011988144 0.0078090809 -515.24467 0 Loop time of 0.470423 on 1 procs for 479 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239792881 -515.244669105 -515.244669105 Force two-norm initial, final = 0.88989 1.15088e-05 Force max component initial, final = 0.812811 9.50675e-06 Final line search alpha, max atom move = 1 9.50675e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38277 | 0.38277 | 0.38277 | 0.0 | 81.37 Neigh | 0.033608 | 0.033608 | 0.033608 | 0.0 | 7.14 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.10 Other | | 0.03889 | | | 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: 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 : 464687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464687 -515.13232 -515.13232 306.34435 -152.34712 52.26902 1019.1111 -515.13232 0 464700 -515.13591 -515.13591 -60.713994 -241.86548 340.08012 -280.35662 -515.13591 0 464800 -515.13702 -515.13702 -2.9793727 15.600029 -7.3476085 -17.190539 -515.13702 0 464900 -515.13702 -515.13702 -1.4859647 -0.95703087 -1.143786 -2.3570771 -515.13702 0 465000 -515.13703 -515.13703 -0.043213896 0.042219201 -0.32845647 0.15659558 -515.13703 0 465100 -515.13703 -515.13703 0.33534 0.9018598 0.10945503 -0.0052948388 -515.13703 0 465200 -515.13703 -515.13703 -0.0078100351 -0.0079565147 -0.0087057239 -0.0067678667 -515.13703 0 465238 -515.13703 -515.13703 0.001013079 0.01503291 0.0075452233 -0.019538896 -515.13703 0 Loop time of 0.521469 on 1 procs for 551 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 = -515.132317603 -515.137025787 -515.137025787 Force two-norm initial, final = 0.869572 2.12901e-05 Force max component initial, final = 0.80819 1.54938e-05 Final line search alpha, max atom move = 1 1.54938e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43379 | 0.43379 | 0.43379 | 0.0 | 83.19 Neigh | 0.028708 | 0.028708 | 0.028708 | 0.0 | 5.51 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.04279 | | | 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 = 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 : 465238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465238 -515.03785 -515.03785 360.47915 5.6961655 83.099796 992.64148 -515.03785 0 465300 -515.04209 -515.04209 12.862463 1.5661779 5.9773328 31.043879 -515.04209 0 465400 -515.04226 -515.04226 2.9381811 -2.1755177 9.2726792 1.7173817 -515.04226 0 465500 -515.04227 -515.04227 -1.7236722 -4.7808191 -3.4993547 3.1091572 -515.04227 0 465600 -515.04227 -515.04227 -0.49977136 -0.70178075 -0.19472238 -0.60281094 -515.04227 0 465700 -515.04227 -515.04227 0.071904708 0.065336862 0.048436528 0.10194073 -515.04227 0 465771 -515.04227 -515.04227 0.010611462 -0.0053675196 -0.0023271582 0.039529065 -515.04227 0 Loop time of 0.515757 on 1 procs for 533 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 = -515.037849246 -515.042269433 -515.042269433 Force two-norm initial, final = 0.836266 3.21037e-05 Force max component initial, final = 0.787486 3.13587e-05 Final line search alpha, max atom move = 1 3.13587e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41368 | 0.41368 | 0.41368 | 0.0 | 80.21 Neigh | 0.044178 | 0.044178 | 0.044178 | 0.0 | 8.57 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.04117 | | | 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: 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 = 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 : 465771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465771 -514.96244 -514.96244 429.6432 218.52254 114.53376 955.87329 -514.96244 0 465800 -514.96592 -514.96592 -8.024415 0.440814 4.2681437 -28.782203 -514.96592 0 465900 -514.96654 -514.96654 -1.1173198 -1.5366051 -2.2179824 0.40262803 -514.96654 0 466000 -514.96654 -514.96654 -0.011449878 -1.1719226 0.92766346 0.20990955 -514.96654 0 466100 -514.96654 -514.96654 0.025113606 -0.0014785616 0.013577583 0.063241796 -514.96654 0 466140 -514.96654 -514.96654 0.043866416 0.028741082 0.11325194 -0.010393772 -514.96654 0 Loop time of 0.370486 on 1 procs for 369 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 = -514.962436447 -514.96654055 -514.96654055 Force two-norm initial, final = 0.821784 9.34876e-05 Force max component initial, final = 0.758638 8.99298e-05 Final line search alpha, max atom move = 1 8.99298e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2903 | 0.2903 | 0.2903 | 0.0 | 78.36 Neigh | 0.03866 | 0.03866 | 0.03866 | 0.0 | 10.43 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 3.22 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.09 Other | | 0.02918 | | | 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: 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 = 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 : 466140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466140 -514.91055 -514.91055 441.21191 313.4521 146.16284 864.0208 -514.91055 0 466200 -514.91375 -514.91375 -22.266406 -11.322096 -19.748752 -35.728372 -514.91375 0 466300 -514.91388 -514.91388 0.67875722 1.1426973 0.064563346 0.82901095 -514.91388 0 466400 -514.91388 -514.91388 0.038627516 0.81516711 -1.2132638 0.51397924 -514.91388 0 466500 -514.91388 -514.91388 0.0050700743 0.0040055328 0.0085167155 0.0026879747 -514.91388 0 466543 -514.91388 -514.91388 -0.013229067 -0.011519644 -0.021305995 -0.0068615636 -514.91388 0 Loop time of 0.43587 on 1 procs for 403 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910547298 -514.913877187 -514.913877187 Force two-norm initial, final = 0.767482 2.01693e-05 Force max component initial, final = 0.686079 1.6927e-05 Final line search alpha, max atom move = 1 1.6927e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35702 | 0.35702 | 0.35702 | 0.0 | 81.91 Neigh | 0.033116 | 0.033116 | 0.033116 | 0.0 | 7.60 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 2.90 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03264 | | | 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 = 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 : 466543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466543 -514.87927 -514.87927 292.05363 65.335718 163.29356 647.53162 -514.87927 0 466600 -514.88094 -514.88094 11.135185 11.810019 14.934204 6.6613322 -514.88094 0 466700 -514.88104 -514.88104 1.8059697 1.9601 0.029855575 3.4279536 -514.88104 0 466800 -514.88104 -514.88104 -0.9556689 -1.2832814 -0.78569871 -0.79802655 -514.88104 0 466875 -514.88104 -514.88104 -0.00013077071 -0.0089626115 0.010935274 -0.0023649747 -514.88104 0 Loop time of 0.325151 on 1 procs for 332 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.879266738 -514.881042985 -514.881042985 Force two-norm initial, final = 0.550752 2.29257e-05 Force max component initial, final = 0.514437 8.69063e-06 Final line search alpha, max atom move = 1 8.69063e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25948 | 0.25948 | 0.25948 | 0.0 | 79.80 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 8.99 Comm | 0.010227 | 0.010227 | 0.010227 | 0.0 | 3.15 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.10 Other | | 0.0258 | | | 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: 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 = 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 : 466875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466875 -514.86276 -514.86276 202.72092 21.635547 131.18371 455.34349 -514.86276 0 466900 -514.86341 -514.86341 -16.10292 13.048708 -39.872903 -21.484566 -514.86341 0 467000 -514.86356 -514.86356 7.3401914 3.5254734 9.9314254 8.5636754 -514.86356 0 467100 -514.86356 -514.86356 0.017043707 0.10215206 0.0058703811 -0.056891319 -514.86356 0 467200 -514.86356 -514.86356 0.001410776 0.0063479543 0.0052802784 -0.0073959048 -514.86356 0 467215 -514.86356 -514.86356 -0.028496413 -0.03201492 -0.028660184 -0.024814134 -514.86356 0 Loop time of 0.34229 on 1 procs for 340 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 = -514.862759838 -514.863556939 -514.863556939 Force two-norm initial, final = 0.386294 3.94911e-05 Force max component initial, final = 0.361886 2.54513e-05 Final line search alpha, max atom move = 1 2.54513e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28604 | 0.28604 | 0.28604 | 0.0 | 83.57 Neigh | 0.016638 | 0.016638 | 0.016638 | 0.0 | 4.86 Comm | 0.010166 | 0.010166 | 0.010166 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.10 Other | | 0.02901 | | | 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: 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 = 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 : 467215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467215 -514.86062 -514.86062 88.884224 33.378318 36.092532 197.18182 -514.86062 0 467300 -514.86073 -514.86073 -0.44114482 -0.20185393 -0.61961744 -0.50196309 -514.86073 0 467400 -514.86074 -514.86074 0.067301284 -0.16193727 0.17655759 0.18728353 -514.86074 0 467478 -514.86074 -514.86074 0.0096108527 0.011624485 0.012959937 0.0042481361 -514.86074 0 Loop time of 0.275356 on 1 procs for 263 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 = -514.860622482 -514.860735978 -514.860735978 Force two-norm initial, final = 0.163939 2.14088e-05 Force max component initial, final = 0.156752 1.03037e-05 Final line search alpha, max atom move = 1 1.03037e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22438 | 0.22438 | 0.22438 | 0.0 | 81.49 Neigh | 0.019001 | 0.019001 | 0.019001 | 0.0 | 6.90 Comm | 0.0085039 | 0.0085039 | 0.0085039 | 0.0 | 3.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.10 Other | | 0.02318 | | | 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 = 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 : 467478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467478 -514.87175 -514.87175 -64.345394 22.672301 -87.624051 -128.08443 -514.87175 0 467500 -514.87182 -514.87182 -23.532235 16.032535 -30.59866 -56.030579 -514.87182 0 467600 -514.87184 -514.87184 3.1378472 3.9329917 3.9783145 1.5022355 -514.87184 0 467700 -514.87184 -514.87184 0.060490409 0.29375804 -0.075717375 -0.036569441 -514.87184 0 467800 -514.87184 -514.87184 0.11491092 0.075782867 0.13920948 0.12974042 -514.87184 0 467855 -514.87184 -514.87184 -0.0068610568 -0.0057546613 -0.0067591802 -0.0080693289 -514.87184 0 Loop time of 0.358359 on 1 procs for 377 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 = -514.871746993 -514.871837922 -514.871837922 Force two-norm initial, final = 0.129476 1.14739e-05 Force max component initial, final = 0.101833 6.4154e-06 Final line search alpha, max atom move = 1 6.4154e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30796 | 0.30796 | 0.30796 | 0.0 | 85.93 Neigh | 0.0093381 | 0.0093381 | 0.0093381 | 0.0 | 2.61 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 2.81 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.03054 | | | 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: 19494 ave 19494 max 19494 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 : 467855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467855 -514.89535 -514.89535 -197.95913 16.222932 -174.84108 -435.25924 -514.89535 0 467900 -514.89604 -514.89604 50.002494 53.606743 34.630705 61.770034 -514.89604 0 468000 -514.89608 -514.89608 -3.4406701 -5.4892298 -11.160802 6.3280215 -514.89608 0 468100 -514.89608 -514.89608 -0.52810369 -0.50364538 -0.076103444 -1.0045622 -514.89608 0 468200 -514.89608 -514.89608 -0.1336854 -0.029262174 -0.18812755 -0.18366647 -514.89608 0 468262 -514.89608 -514.89608 -0.02738803 -0.020436461 -0.016814346 -0.044913284 -514.89608 0 Loop time of 0.406313 on 1 procs for 407 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 = -514.895354473 -514.896084113 -514.896084113 Force two-norm initial, final = 0.384255 4.51008e-05 Force max component initial, final = 0.346024 3.57048e-05 Final line search alpha, max atom move = 1 3.57048e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34182 | 0.34182 | 0.34182 | 0.0 | 84.13 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 4.31 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 2.95 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.10 Other | | 0.0345 | | | 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 = 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 : 468262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468262 -514.93205 -514.93205 -334.52164 -93.746728 -189.25191 -720.56628 -514.93205 0 468300 -514.93381 -514.93381 75.990948 201.41589 120.80937 -94.252415 -514.93381 0 468400 -514.934 -514.934 2.356551 1.4366975 4.9167653 0.71619005 -514.934 0 468500 -514.93401 -514.93401 2.4863463 2.7107286 4.7543246 -0.0060144729 -514.93401 0 468600 -514.93401 -514.93401 1.606738 1.1782467 1.4699809 2.1719864 -514.93401 0 468700 -514.93401 -514.93401 0.01534615 -0.012670436 0.23332446 -0.17461558 -514.93401 0 468800 -514.93401 -514.93401 -0.062542543 -0.099578407 -0.018123809 -0.069925411 -514.93401 0 468900 -514.93401 -514.93401 0.025477935 0.06431402 -0.0094835364 0.021603321 -514.93401 0 468948 -514.93401 -514.93401 -0.0034967303 -0.0056180234 -0.0079502281 0.0030780604 -514.93401 0 Loop time of 0.668644 on 1 procs for 686 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 = -514.932048032 -514.934007955 -514.934007955 Force two-norm initial, final = 0.615191 9.57987e-06 Force max component initial, final = 0.572716 6.31691e-06 Final line search alpha, max atom move = 1 6.31691e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 82.02 Neigh | 0.044009 | 0.044009 | 0.044009 | 0.0 | 6.58 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 3.05 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.05502 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 468948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468948 -514.98751 -514.98751 -504.92323 -333.9627 -170.29613 -1010.5109 -514.98751 0 469000 -514.99131 -514.99131 16.685882 15.588914 19.724406 14.744325 -514.99131 0 469100 -514.99151 -514.99151 10.280644 12.528579 3.3899554 14.923397 -514.99151 0 469200 -514.99151 -514.99151 -0.0012740532 -0.015129315 -0.023033822 0.034340978 -514.99151 0 469300 -514.99151 -514.99151 0.00090109403 0.00056328276 0.00054919519 0.0015908041 -514.99151 0 469340 -514.99151 -514.99151 3.0801567e-07 4.6329657e-06 5.3011007e-06 -9.0100194e-06 -514.99151 0 Loop time of 0.373483 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.98751335 -514.991512983 -514.991512983 Force two-norm initial, final = 0.882962 7.03641e-08 Force max component initial, final = 0.802875 1.78548e-08 Final line search alpha, max atom move = 1 1.78548e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30282 | 0.30282 | 0.30282 | 0.0 | 81.08 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 7.75 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 3.08 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.02976 | | | 7.97 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: 19510 ave 19510 max 19510 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 : 469340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469340 -515.0659 -515.0659 -507.71516 -229.80626 -140.44874 -1152.8905 -515.0659 0 469400 -515.07087 -515.07087 4.7372791 10.753063 -3.0264471 6.485221 -515.07087 0 469500 -515.07109 -515.07109 -2.1344614 -2.0496662 -11.177922 6.824204 -515.07109 0 469600 -515.07111 -515.07111 -0.37747056 0.56646074 0.84515118 -2.5440236 -515.07111 0 469700 -515.07111 -515.07111 -0.15145654 -0.14989164 -0.17086395 -0.13361402 -515.07111 0 469800 -515.07111 -515.07111 -0.043273273 -0.037683686 -0.069256662 -0.02287947 -515.07111 0 469900 -515.07111 -515.07111 -0.015762839 -0.024617487 0.0043264186 -0.02699745 -515.07111 0 469992 -515.07111 -515.07111 -0.0054114985 -0.0069752018 -0.0036142711 -0.0056450227 -515.07111 0 Loop time of 0.639394 on 1 procs for 652 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 = -515.065897056 -515.071107157 -515.071107157 Force two-norm initial, final = 0.973575 1.28364e-05 Force max component initial, final = 0.915507 5.53601e-06 Final line search alpha, max atom move = 1 5.53601e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 81.06 Neigh | 0.050164 | 0.050164 | 0.050164 | 0.0 | 7.85 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 3.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.05072 | | | 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 = 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 : 469992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469992 -515.16291 -515.16291 -453.67071 -32.362201 -107.33112 -1221.3188 -515.16291 0 470000 -515.16623 -515.16623 135.01436 318.57034 -315.39162 401.86435 -515.16623 0 470100 -515.16867 -515.16867 -6.2282322 -18.041167 16.137383 -16.780912 -515.16867 0 470200 -515.16869 -515.16869 1.7952854 -0.211833 3.6242913 1.9733978 -515.16869 0 470300 -515.16869 -515.16869 -0.37276094 3.3941963 -2.0204874 -2.4919917 -515.16869 0 470400 -515.16869 -515.16869 0.62337903 0.58088611 0.5406802 0.74857078 -515.16869 0 470459 -515.16869 -515.16869 -0.0039155995 0.0045402997 -0.00074918199 -0.015537916 -515.16869 0 Loop time of 0.463415 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.162911468 -515.168693754 -515.168693754 Force two-norm initial, final = 1.01215 2.72785e-05 Force max component initial, final = 0.969309 1.23325e-05 Final line search alpha, max atom move = 1 1.23325e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37051 | 0.37051 | 0.37051 | 0.0 | 79.95 Neigh | 0.041441 | 0.041441 | 0.041441 | 0.0 | 8.94 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.10 Other | | 0.0366 | | | 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: 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 = 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 : 470459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470459 -515.27219 -515.27219 -409.92965 106.37202 -73.139945 -1263.021 -515.27219 0 470500 -515.27791 -515.27791 -50.256119 -143.49291 -32.081689 24.806239 -515.27791 0 470600 -515.27831 -515.27831 -1.5975343 -0.72153352 -4.3574542 0.28638497 -515.27831 0 470700 -515.27831 -515.27831 -0.85138855 0.68591666 -1.5972746 -1.6428077 -515.27831 0 470800 -515.27831 -515.27831 -0.23927008 -0.67956835 -0.4238465 0.38560462 -515.27831 0 470900 -515.27831 -515.27831 -0.0011485162 -0.022276378 0.066520479 -0.04768965 -515.27831 0 471000 -515.27831 -515.27831 -0.0050767071 -0.017631173 0.042170496 -0.039769445 -515.27831 0 471100 -515.27831 -515.27831 -0.00018223295 -0.0019000515 0.00042127038 0.00093208225 -515.27831 0 471200 -515.27831 -515.27831 -0.0012827553 -0.0017417153 -0.0018768315 -0.00022971907 -515.27831 0 471204 -515.27831 -515.27831 -5.0324292e-05 -5.0902476e-05 -5.5190764e-05 -4.4879637e-05 -515.27831 0 Loop time of 0.680267 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 = -515.272187947 -515.27831163 -515.27831163 Force two-norm initial, final = 1.05013 1.60685e-07 Force max component initial, final = 1.0019 4.37625e-08 Final line search alpha, max atom move = 1 4.37625e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57507 | 0.57507 | 0.57507 | 0.0 | 84.54 Neigh | 0.029063 | 0.029063 | 0.029063 | 0.0 | 4.27 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 2.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.11 Other | | 0.05563 | | | 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 = 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 : 471204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471204 -515.38727 -515.38727 -380.10307 173.9493 -37.452885 -1276.8056 -515.38727 0 471300 -515.39345 -515.39345 17.052054 -6.9061956 8.9501253 49.112233 -515.39345 0 471400 -515.3935 -515.3935 9.3348078 5.4076816 13.710529 8.8862126 -515.3935 0 471500 -515.3935 -515.3935 2.1907887 2.9050286 2.4421602 1.2251774 -515.3935 0 471600 -515.3935 -515.3935 -0.82013629 -0.61217526 -1.3081038 -0.54012981 -515.3935 0 471700 -515.3935 -515.3935 0.0039859737 0.0012630953 0.010592902 0.00010192349 -515.3935 0 471705 -515.3935 -515.3935 -0.026532343 0.010938198 -0.050263366 -0.040271862 -515.3935 0 Loop time of 0.473043 on 1 procs for 501 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 = -515.387268375 -515.393497106 -515.393497106 Force two-norm initial, final = 1.06837 5.23723e-05 Force max component initial, final = 1.01238 3.98395e-05 Final line search alpha, max atom move = 1 3.98395e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3866 | 0.3866 | 0.3866 | 0.0 | 81.73 Neigh | 0.034469 | 0.034469 | 0.034469 | 0.0 | 7.29 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 3.03 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.03714 | | | 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 = 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 : 471705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471705 -515.50232 -515.50232 -434.83065 51.774851 -47.285383 -1308.9814 -515.50232 0 471800 -515.50883 -515.50883 7.5689566 24.066112 -30.119752 28.76051 -515.50883 0 471900 -515.50897 -515.50897 1.3177852 1.5301995 0.90952105 1.513635 -515.50897 0 472000 -515.50898 -515.50898 -0.40465558 -1.2983705 -0.54533178 0.62973551 -515.50898 0 472100 -515.50898 -515.50898 0.0095921398 -0.022143042 0.14290959 -0.09199013 -515.50898 0 472200 -515.50898 -515.50898 0.034703238 0.0435888 0.041299408 0.019221507 -515.50898 0 472300 -515.50898 -515.50898 0.016763971 0.12785483 0.014187263 -0.091750174 -515.50898 0 472387 -515.50898 -515.50898 -0.00011886844 0.00046813682 0.0018230798 -0.0026478219 -515.50898 0 Loop time of 0.647222 on 1 procs for 682 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 = -515.502321329 -515.508977527 -515.508977527 Force two-norm initial, final = 1.08911 5.33728e-06 Force max component initial, final = 1.03748 2.09888e-06 Final line search alpha, max atom move = 1 2.09888e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 82.05 Neigh | 0.043626 | 0.043626 | 0.043626 | 0.0 | 6.74 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.03 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05222 | | | 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 = 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 : 472387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472387 -515.61659 -515.61659 -581.19309 -163.86089 -60.076247 -1519.6421 -515.61659 0 472400 -515.62251 -515.62251 37.300873 396.6502 -362.66345 77.91587 -515.62251 0 472500 -515.62499 -515.62499 -38.206722 -52.294858 -58.014647 -4.310661 -515.62499 0 472600 -515.62506 -515.62506 -1.6473673 -1.2523284 -0.53672322 -3.1530505 -515.62506 0 472700 -515.62506 -515.62506 0.04019915 -0.028207128 -0.12442881 0.27323339 -515.62506 0 472800 -515.62506 -515.62506 -0.022055346 -0.0097906078 -0.032683025 -0.023692404 -515.62506 0 472807 -515.62506 -515.62506 0.00036817426 0.0044502326 0.013405215 -0.016750924 -515.62506 0 Loop time of 0.426765 on 1 procs for 420 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 = -515.616590787 -515.625059192 -515.625059192 Force two-norm initial, final = 1.26034 1.75113e-05 Force max component initial, final = 1.20393 1.32724e-05 Final line search alpha, max atom move = 1 1.32724e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33304 | 0.33304 | 0.33304 | 0.0 | 78.04 Neigh | 0.046937 | 0.046937 | 0.046937 | 0.0 | 11.00 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 3.22 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.03253 | | | 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: 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 = 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 : 472807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472807 -515.73091 -515.73091 -607.45287 -203.83026 3.4824433 -1622.0108 -515.73091 0 472900 -515.73928 -515.73928 27.100481 12.61427 -69.572235 138.25941 -515.73928 0 473000 -515.73941 -515.73941 -4.9561593 -3.8977593 -7.1213607 -3.849358 -515.73941 0 473100 -515.73942 -515.73942 -1.3989319 -1.9966231 -1.4589908 -0.74118171 -515.73942 0 473200 -515.73942 -515.73942 0.015828899 0.36597493 -0.14915925 -0.16932898 -515.73942 0 473230 -515.73942 -515.73942 0.018505908 0.020275388 0.013875265 0.02136707 -515.73942 0 Loop time of 0.453338 on 1 procs for 423 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 = -515.730913486 -515.739416742 -515.739416742 Force two-norm initial, final = 1.33718 2.74935e-05 Force max component initial, final = 1.2843 1.6921e-05 Final line search alpha, max atom move = 1 1.6921e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35542 | 0.35542 | 0.35542 | 0.0 | 78.40 Neigh | 0.046368 | 0.046368 | 0.046368 | 0.0 | 10.23 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 3.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03634 | | | 8.02 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: 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 = 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 : 473230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473230 -515.83424 -515.83424 -501.51507 -189.04377 63.140224 -1378.6417 -515.83424 0 473300 -515.83934 -515.83934 6.0500896 156.58269 -98.788711 -39.643714 -515.83934 0 473400 -515.83968 -515.83968 -6.9658641 -9.140115 2.5339929 -14.29147 -515.83968 0 473500 -515.83968 -515.83968 0.97292051 2.4389158 -1.1149477 1.5947934 -515.83968 0 473600 -515.83968 -515.83968 0.012968753 0.028566074 -0.048456243 0.058796427 -515.83968 0 473622 -515.83968 -515.83968 0.0016903288 0.0048193259 0.0058404544 -0.005588794 -515.83968 0 Loop time of 0.386273 on 1 procs for 392 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 = -515.834243787 -515.839682317 -515.839682317 Force two-norm initial, final = 1.13835 1.63493e-05 Force max component initial, final = 1.09099 4.61969e-06 Final line search alpha, max atom move = 1 4.61969e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30511 | 0.30511 | 0.30511 | 0.0 | 78.99 Neigh | 0.038357 | 0.038357 | 0.038357 | 0.0 | 9.93 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.19 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.10 Other | | 0.03002 | | | 7.77 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: 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 = 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 : 473622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473622 -515.9101 -515.9101 -359.4849 -219.24933 124.85245 -984.05781 -515.9101 0 473700 -515.91279 -515.91279 -31.807653 -41.107229 -60.188255 5.8725244 -515.91279 0 473800 -515.91284 -515.91284 -0.55958392 -4.052924 1.024599 1.3495733 -515.91284 0 473900 -515.91284 -515.91284 -0.77097923 -1.3891915 -0.34046163 -0.58328458 -515.91284 0 474000 -515.91284 -515.91284 -0.045766233 -0.1586841 -0.099215888 0.12060129 -515.91284 0 474026 -515.91284 -515.91284 -0.0048424183 -0.012285937 0.027130536 -0.029371854 -515.91284 0 Loop time of 0.407099 on 1 procs for 404 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 = -515.91010409 -515.912840931 -515.912840931 Force two-norm initial, final = 0.830419 3.34039e-05 Force max component initial, final = 0.778432 2.32368e-05 Final line search alpha, max atom move = 1 2.32368e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32279 | 0.32279 | 0.32279 | 0.0 | 79.29 Neigh | 0.038752 | 0.038752 | 0.038752 | 0.0 | 9.52 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 3.19 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.10 Other | | 0.03207 | | | 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: 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 = 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 : 474026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474026 -515.95118 -515.95118 -313.22078 -405.30722 92.589259 -626.94439 -515.95118 0 474100 -515.95226 -515.95226 -1.4844526 1.1103665 -2.7013069 -2.8624175 -515.95226 0 474200 -515.95228 -515.95228 -1.4513286 -1.8954473 -2.1401869 -0.31835165 -515.95228 0 474300 -515.95228 -515.95228 -0.34542267 -0.44889868 -0.49508577 -0.092283574 -515.95228 0 474400 -515.95228 -515.95228 0.014742878 -0.0072045339 0.0013381863 0.050094981 -515.95228 0 474495 -515.95228 -515.95228 -0.0054895403 -0.0052155909 -0.0062458971 -0.0050071329 -515.95228 0 Loop time of 0.452264 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951175348 -515.952281323 -515.952281323 Force two-norm initial, final = 0.610216 7.82743e-06 Force max component initial, final = 0.495808 4.93794e-06 Final line search alpha, max atom move = 1 4.93794e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37249 | 0.37249 | 0.37249 | 0.0 | 82.36 Neigh | 0.029212 | 0.029212 | 0.029212 | 0.0 | 6.46 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 2.98 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.03656 | | | 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: 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 = 69 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 : 474495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474495 -515.95732 -515.95732 -227.93877 -528.08311 103.06581 -258.79902 -515.95732 0 474500 -515.95746 -515.95746 -76.732613 -88.769266 31.345339 -172.77391 -515.95746 0 474600 -515.95753 -515.95753 0.8724485 -0.55739588 0.85614602 2.3185954 -515.95753 0 474700 -515.95753 -515.95753 -0.9850104 -0.46447276 -1.2091257 -1.2814328 -515.95753 0 474800 -515.95753 -515.95753 -0.084931118 -0.012416168 -0.16291656 -0.079460624 -515.95753 0 474825 -515.95753 -515.95753 0.016940479 -0.0092428308 0.051032572 0.0090316967 -515.95753 0 Loop time of 0.306535 on 1 procs for 330 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 = -515.957318297 -515.957529151 -515.957529151 Force two-norm initial, final = 0.475061 7.16861e-05 Force max component initial, final = 0.417537 4.03396e-05 Final line search alpha, max atom move = 1 4.03396e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25832 | 0.25832 | 0.25832 | 0.0 | 84.27 Neigh | 0.013679 | 0.013679 | 0.013679 | 0.0 | 4.46 Comm | 0.0089908 | 0.0089908 | 0.0089908 | 0.0 | 2.93 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.11 Other | | 0.02516 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474825 -515.93122 -515.93122 -81.606858 -530.79154 173.49589 112.47507 -515.93122 0 474900 -515.93133 -515.93133 -0.046508856 -0.1571988 -0.13347903 0.15115126 -515.93133 0 475000 -515.93133 -515.93133 0.085539049 0.093624542 0.18098711 -0.017994507 -515.93133 0 475100 -515.93133 -515.93133 0.0036129623 0.0026732971 0.006075975 0.0020896148 -515.93133 0 475200 -515.93133 -515.93133 -5.5362802e-07 0.00025043456 -0.00024885288 -3.2425556e-06 -515.93133 0 475209 -515.93133 -515.93133 2.4592045e-07 -0.00015164192 -0.000156369 0.00030874869 -515.93133 0 Loop time of 0.359566 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.931223796 -515.931334053 -515.931334053 Force two-norm initial, final = 0.451634 3.00888e-07 Force max component initial, final = 0.41962 2.44058e-07 Final line search alpha, max atom move = 1 2.44058e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30673 | 0.30673 | 0.30673 | 0.0 | 85.30 Neigh | 0.011112 | 0.011112 | 0.011112 | 0.0 | 3.09 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 2.88 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.10 Other | | 0.03094 | | | 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: 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 = 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 : 475209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475209 -515.87958 -515.87958 84.161043 -440.81658 248.21814 445.08157 -515.87958 0 475300 -515.88025 -515.88025 -19.831971 0.52273679 -40.140822 -19.877827 -515.88025 0 475400 -515.88026 -515.88026 -0.58911129 -0.2045761 -0.58090221 -0.98185556 -515.88026 0 475500 -515.88026 -515.88026 0.19842824 0.3684931 0.13423618 0.092555452 -515.88026 0 475600 -515.88026 -515.88026 0.060486913 -0.17843697 0.099262118 0.26063559 -515.88026 0 475700 -515.88026 -515.88026 -0.00034191451 -0.00078737509 -0.005385478 0.0051471095 -515.88026 0 475717 -515.88026 -515.88026 0.00028104013 0.00029537187 0.00025380696 0.00029394154 -515.88026 0 Loop time of 0.449306 on 1 procs for 508 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 = -515.879578193 -515.880258564 -515.880258564 Force two-norm initial, final = 0.54438 6.10669e-07 Force max component initial, final = 0.351848 2.33568e-07 Final line search alpha, max atom move = 1 2.33568e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37887 | 0.37887 | 0.37887 | 0.0 | 84.32 Neigh | 0.020413 | 0.020413 | 0.020413 | 0.0 | 4.54 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 2.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03641 | | | 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: 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 : 475717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475717 -515.81288 -515.81288 255.07445 -257.57588 303.66885 719.13037 -515.81288 0 475800 -515.81447 -515.81447 -14.931951 -15.551856 -16.569313 -12.674685 -515.81447 0 475900 -515.81448 -515.81448 0.087051857 -0.18007962 -0.18221546 0.62345064 -515.81448 0 476000 -515.81448 -515.81448 -0.0095974722 0.010293366 -0.07107402 0.031988238 -515.81448 0 476100 -515.81448 -515.81448 -0.002156203 0.016125892 0.015626325 -0.038220827 -515.81448 0 476200 -515.81448 -515.81448 -1.2633761e-05 -1.3090108e-05 -1.1622185e-05 -1.3188991e-05 -515.81448 0 476209 -515.81448 -515.81448 6.5082799e-06 3.49735e-05 -1.5155153e-05 -2.9350782e-07 -515.81448 0 Loop time of 0.446123 on 1 procs for 492 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 = -515.812876481 -515.814478021 -515.814478021 Force two-norm initial, final = 0.672704 3.02521e-08 Force max component initial, final = 0.568533 2.76592e-08 Final line search alpha, max atom move = 1 2.76592e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37498 | 0.37498 | 0.37498 | 0.0 | 84.05 Neigh | 0.021401 | 0.021401 | 0.021401 | 0.0 | 4.80 Comm | 0.013074 | 0.013074 | 0.013074 | 0.0 | 2.93 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.0361 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476209 -515.74362 -515.74362 409.4486 -20.184788 329.24941 919.28119 -515.74362 0 476300 -515.74612 -515.74612 23.380186 31.186869 42.789777 -3.8360872 -515.74612 0 476400 -515.74613 -515.74613 -0.064542512 0.99135504 -2.0175333 0.83255073 -515.74613 0 476500 -515.74613 -515.74613 0.12482468 0.11798076 0.25144133 0.0050519369 -515.74613 0 476600 -515.74613 -515.74613 0.34753011 0.47486777 -0.11363771 0.68136027 -515.74613 0 476700 -515.74613 -515.74613 0.0012649313 0.021590016 -0.0070999312 -0.010695291 -515.74613 0 476800 -515.74613 -515.74613 1.0250125e-06 2.795818e-06 -9.5959684e-06 9.8751878e-06 -515.74613 0 476816 -515.74613 -515.74613 2.7941975e-06 -1.2110898e-05 -1.7418219e-05 3.791171e-05 -515.74613 0 Loop time of 0.546569 on 1 procs for 607 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 = -515.743619398 -515.746133247 -515.746133247 Force two-norm initial, final = 0.801073 3.44904e-08 Force max component initial, final = 0.726909 2.99779e-08 Final line search alpha, max atom move = 1 2.99779e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46156 | 0.46156 | 0.46156 | 0.0 | 84.45 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 4.26 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 2.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.04516 | | | 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: 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 = 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 : 476816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476816 -515.68246 -515.68246 457.67739 77.240744 297.9598 997.83162 -515.68246 0 476900 -515.6853 -515.6853 8.1765366 10.746965 9.2817802 4.500865 -515.6853 0 477000 -515.68533 -515.68533 2.4137417 0.20555972 2.732333 4.3033322 -515.68533 0 477100 -515.68533 -515.68533 -4.5716925 -8.4241154 3.1944097 -8.4853718 -515.68533 0 477200 -515.68533 -515.68533 0.061207291 0.060637357 0.052618833 0.070365683 -515.68533 0 477300 -515.68533 -515.68533 0.0028635268 -0.002200529 -0.0068002542 0.017591364 -515.68533 0 477389 -515.68533 -515.68533 -0.000202519 -4.1444123e-05 -0.00014276619 -0.00042334668 -515.68533 0 Loop time of 0.527515 on 1 procs for 573 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 = -515.682461969 -515.685329318 -515.685329318 Force two-norm initial, final = 0.853901 3.59056e-07 Force max component initial, final = 0.789265 3.34857e-07 Final line search alpha, max atom move = 1 3.34857e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44141 | 0.44141 | 0.44141 | 0.0 | 83.68 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 5.00 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.99 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04334 | | | 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: 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 : 477389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477389 -515.63394 -515.63394 443.15644 90.16084 244.25548 995.05301 -515.63394 0 477400 -515.63575 -515.63575 -11.881071 -41.192726 -20.60279 26.152302 -515.63575 0 477500 -515.63654 -515.63654 -4.6089679 -25.028164 -7.2248266 18.426087 -515.63654 0 477600 -515.63655 -515.63655 0.28549908 0.93226397 -1.0635074 0.98774071 -515.63655 0 477700 -515.63655 -515.63655 0.18250613 0.27876889 0.72508668 -0.4563372 -515.63655 0 477800 -515.63655 -515.63655 -0.0030122029 0.007692203 -0.0047831707 -0.011945641 -515.63655 0 477855 -515.63655 -515.63655 0.019921104 0.020195416 0.021629198 0.017938697 -515.63655 0 Loop time of 0.447666 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633938416 -515.636552971 -515.636552971 Force two-norm initial, final = 0.837208 2.74281e-05 Force max component initial, final = 0.787346 1.71207e-05 Final line search alpha, max atom move = 1 1.71207e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36239 | 0.36239 | 0.36239 | 0.0 | 80.95 Neigh | 0.03491 | 0.03491 | 0.03491 | 0.0 | 7.80 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 3.10 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.10 Other | | 0.03594 | | | 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: 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 = 79 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477855 -515.6009 -515.6009 396.42279 84.421677 187.91643 916.93026 -515.6009 0 477900 -515.60289 -515.60289 16.915495 10.470434 -35.217234 75.493285 -515.60289 0 478000 -515.60313 -515.60313 1.6362651 0.89932041 1.1907223 2.8187525 -515.60313 0 478100 -515.60313 -515.60313 0.67392018 0.52328206 1.0309562 0.46752226 -515.60313 0 478200 -515.60313 -515.60313 0.92004387 0.3834694 1.5392821 0.83738011 -515.60313 0 478300 -515.60313 -515.60313 0.0012583096 0.0060925256 -0.0067617079 0.0044441112 -515.60313 0 478383 -515.60313 -515.60313 -3.6033098e-05 0.00025734128 0.00059299292 -0.00095843349 -515.60313 0 Loop time of 0.472762 on 1 procs for 528 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 = -515.600904107 -515.603131225 -515.603131225 Force two-norm initial, final = 0.761479 1.0265e-06 Force max component initial, final = 0.725781 7.5862e-07 Final line search alpha, max atom move = 1 7.5862e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39282 | 0.39282 | 0.39282 | 0.0 | 83.09 Neigh | 0.027916 | 0.027916 | 0.027916 | 0.0 | 5.90 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.95 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.03749 | | | 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: 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 = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478383 -515.58141 -515.58141 255.47907 -98.010304 131.52635 732.92115 -515.58141 0 478400 -515.58228 -515.58228 -15.910113 -56.800358 71.055987 -61.985969 -515.58228 0 478500 -515.58258 -515.58258 1.4350991 7.9074564 -9.8225384 6.2203794 -515.58258 0 478600 -515.58258 -515.58258 -0.15485988 0.30628392 0.6242216 -1.3950851 -515.58258 0 478700 -515.58258 -515.58258 0.20333608 0.23380332 0.1927234 0.18348152 -515.58258 0 478756 -515.58258 -515.58258 -0.00046015665 0.0014271567 0.0012419496 -0.0040495763 -515.58258 0 Loop time of 0.343955 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.581411235 -515.582579672 -515.582579672 Force two-norm initial, final = 0.604491 5.23806e-06 Force max component initial, final = 0.580341 3.20628e-06 Final line search alpha, max atom move = 1 3.20628e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28844 | 0.28844 | 0.28844 | 0.0 | 83.86 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 4.97 Comm | 0.010215 | 0.010215 | 0.010215 | 0.0 | 2.97 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.10 Other | | 0.0278 | | | 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: 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 = 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 : 478756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478756 -515.57239 -515.57239 195.37772 -30.252805 74.102257 542.28372 -515.57239 0 478800 -515.5729 -515.5729 -4.2135819 -0.90907939 -3.2378895 -8.4937767 -515.5729 0 478900 -515.57294 -515.57294 -1.0263257 -0.71059597 -1.1661643 -1.2022168 -515.57294 0 479000 -515.57294 -515.57294 -0.1110478 -0.24545758 -0.48338306 0.39569726 -515.57294 0 479100 -515.57294 -515.57294 -0.064782398 -0.2613255 -0.17903999 0.2460183 -515.57294 0 479200 -515.57294 -515.57294 -0.67636523 -0.38441034 -0.21420575 -1.4304796 -515.57294 0 479300 -515.57294 -515.57294 -0.31922534 -0.28169724 -0.038181526 -0.63779725 -515.57294 0 479400 -515.57294 -515.57294 -0.14187333 -0.25451725 -0.12343498 -0.047667755 -515.57294 0 479426 -515.57294 -515.57294 -0.041511327 -0.039527869 -0.022515415 -0.062490697 -515.57294 0 Loop time of 0.578956 on 1 procs for 670 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 = -515.572393386 -515.572939878 -515.572939878 Force two-norm initial, final = 0.439228 8.01705e-05 Force max component initial, final = 0.429486 4.94898e-05 Final line search alpha, max atom move = 1 4.94898e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49359 | 0.49359 | 0.49359 | 0.0 | 85.26 Neigh | 0.02161 | 0.02161 | 0.02161 | 0.0 | 3.73 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.04655 | | | 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 = 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 : 479426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479426 -515.57374 -515.57374 138.64077 58.745788 18.604551 338.57197 -515.57374 0 479500 -515.57389 -515.57389 -1.8042599 -7.7034266 11.503495 -9.2128486 -515.57389 0 479600 -515.5739 -515.5739 0.9204925 4.1455863 -2.0138888 0.62977993 -515.5739 0 479700 -515.5739 -515.5739 -1.2936363 -3.9975271 1.0114004 -0.89478204 -515.5739 0 479800 -515.5739 -515.5739 0.0018636941 -0.029256593 0.12643259 -0.091584912 -515.5739 0 479900 -515.5739 -515.5739 -0.035450426 -0.023214765 -0.065581157 -0.017555356 -515.5739 0 480000 -515.5739 -515.5739 -0.0082924015 -0.036179456 0.0057688353 0.005533416 -515.5739 0 480100 -515.5739 -515.5739 -0.00012449803 0.00053021566 -0.00048120726 -0.00042250248 -515.5739 0 480109 -515.5739 -515.5739 0.00050564198 0.0031766529 -0.00083602481 -0.0008237022 -515.5739 0 Loop time of 0.606065 on 1 procs for 683 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 = -515.573735443 -515.573900963 -515.573900963 Force two-norm initial, final = 0.274232 3.11276e-06 Force max component initial, final = 0.268191 2.51654e-06 Final line search alpha, max atom move = 1 2.51654e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50962 | 0.50962 | 0.50962 | 0.0 | 84.09 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 4.67 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.93 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.04967 | | | 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: 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 = 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 : 480109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480109 -515.58466 -515.58466 104.81975 147.78983 -25.476564 192.14599 -515.58466 0 480200 -515.58472 -515.58472 0.024859742 -0.013986867 0.49198419 -0.4034181 -515.58472 0 480300 -515.58472 -515.58472 -0.0096415134 -0.018784892 -0.0094622834 -0.00067736449 -515.58472 0 480400 -515.58472 -515.58472 -0.0019407993 -0.0020707407 -0.0017065887 -0.0020450686 -515.58472 0 480483 -515.58472 -515.58472 -1.528709e-06 0.00051259291 -0.0011240431 0.00060686404 -515.58472 0 Loop time of 0.309523 on 1 procs for 374 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 = -515.584659098 -515.584719024 -515.584719024 Force two-norm initial, final = 0.195585 1.09911e-06 Force max component initial, final = 0.152219 8.90573e-07 Final line search alpha, max atom move = 1 8.90573e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27033 | 0.27033 | 0.27033 | 0.0 | 87.34 Neigh | 0.0045342 | 0.0045342 | 0.0045342 | 0.0 | 1.46 Comm | 0.0085685 | 0.0085685 | 0.0085685 | 0.0 | 2.77 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.11 Other | | 0.0257 | | | 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 = 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 : 480483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480483 -515.6043 -515.6043 59.743754 176.98727 -62.668375 64.912367 -515.6043 0 480500 -515.60442 -515.60442 -0.9850033 1.0815171 -1.9044942 -2.1320328 -515.60442 0 480600 -515.60442 -515.60442 -0.52021266 -1.6607074 0.24640189 -0.14633251 -515.60442 0 480677 -515.60442 -515.60442 0.043626443 0.13058778 0.010407549 -0.010115997 -515.60442 0 Loop time of 0.158979 on 1 procs for 194 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 = -515.604302636 -515.604417684 -515.604417684 Force two-norm initial, final = 0.168958 0.000113955 Force max component initial, final = 0.14022 0.000103455 Final line search alpha, max atom move = 1 0.000103455 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13861 | 0.13861 | 0.13861 | 0.0 | 87.19 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 1.50 Comm | 0.004499 | 0.004499 | 0.004499 | 0.0 | 2.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.11 Other | | 0.01329 | | | 8.36 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 = 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 : 480677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480677 -515.63392 -515.63392 -97.345338 -35.650598 -107.08 -149.30542 -515.63392 0 480700 -515.63436 -515.63436 -22.451455 -5.1257433 23.957783 -86.186404 -515.63436 0 480800 -515.63438 -515.63438 -0.43646244 -0.61982422 0.25929125 -0.94885435 -515.63438 0 480900 -515.63438 -515.63438 0.18116576 0.24911211 0.55608382 -0.26169866 -515.63438 0 481000 -515.63438 -515.63438 0.44127305 0.51811288 0.38932679 0.41637946 -515.63438 0 481100 -515.63438 -515.63438 -0.00099313589 -0.0066807524 -0.021576638 0.025277983 -515.63438 0 481140 -515.63438 -515.63438 -1.2681636e-05 -8.9630315e-05 -1.677187e-05 6.8357278e-05 -515.63438 0 Loop time of 0.395741 on 1 procs for 463 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 = -515.633924456 -515.634375698 -515.634375698 Force two-norm initial, final = 0.18409 2.97391e-07 Force max component initial, final = 0.118291 7.10066e-08 Final line search alpha, max atom move = 1 7.10066e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3401 | 0.3401 | 0.3401 | 0.0 | 85.94 Neigh | 0.010093 | 0.010093 | 0.010093 | 0.0 | 2.55 Comm | 0.011546 | 0.011546 | 0.011546 | 0.0 | 2.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.03344 | | | 8.45 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 = 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 : 481140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481140 -515.67486 -515.67486 -172.88037 -51.894719 -139.01333 -327.73306 -515.67486 0 481200 -515.6757 -515.6757 11.856116 12.561224 14.84474 8.1623842 -515.6757 0 481300 -515.67572 -515.67572 2.3796201 3.0610073 0.77742845 3.3004246 -515.67572 0 481387 -515.67572 -515.67572 0.010315199 0.044661511 -0.055260493 0.041544578 -515.67572 0 Loop time of 0.228052 on 1 procs for 247 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 = -515.674860696 -515.675715688 -515.675715688 Force two-norm initial, final = 0.317165 7.30288e-05 Force max component initial, final = 0.259631 4.37716e-05 Final line search alpha, max atom move = 1 4.37716e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1815 | 0.1815 | 0.1815 | 0.0 | 79.59 Neigh | 0.021071 | 0.021071 | 0.021071 | 0.0 | 9.24 Comm | 0.0073409 | 0.0073409 | 0.0073409 | 0.0 | 3.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.09 Other | | 0.01789 | | | 7.85 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 = 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 : 481387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481387 -515.72443 -515.72443 -262.87639 -94.508132 -188.16851 -505.95253 -515.72443 0 481400 -515.72553 -515.72553 -93.289061 -136.11573 132.84592 -276.59738 -515.72553 0 481500 -515.72574 -515.72574 -1.9684659 7.5137632 -13.35562 -0.063541185 -515.72574 0 481600 -515.72574 -515.72574 2.153969 2.3284645 3.1516817 0.98176087 -515.72574 0 481700 -515.72574 -515.72574 -0.48872712 -1.3225648 0.94967037 -1.0932869 -515.72574 0 481800 -515.72574 -515.72574 0.02941619 -0.17903911 -0.034908935 0.30219661 -515.72574 0 481900 -515.72574 -515.72574 5.3684573e-05 0.00034975481 0.00088975126 -0.0010784524 -515.72574 0 481929 -515.72574 -515.72574 -0.00063737465 -0.00056772644 -0.00086337995 -0.00048101758 -515.72574 0 Loop time of 0.4981 on 1 procs for 542 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 = -515.724428786 -515.725741874 -515.725741874 Force two-norm initial, final = 0.46353 1.08563e-06 Force max component initial, final = 0.400756 6.83741e-07 Final line search alpha, max atom move = 1 6.83741e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42322 | 0.42322 | 0.42322 | 0.0 | 84.97 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 4.47 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 2.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.03816 | | | 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: 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 : 481929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481929 -515.77959 -515.77959 -284.19366 -48.977697 -211.24024 -592.36304 -515.77959 0 482000 -515.781 -515.781 -21.677294 -21.463029 -3.631155 -39.937697 -515.781 0 482100 -515.78103 -515.78103 -1.1652549 -2.260233 0.82556265 -2.0610945 -515.78103 0 482200 -515.78103 -515.78103 -0.73977691 -1.9303894 -0.49323568 0.20429433 -515.78103 0 482300 -515.78103 -515.78103 0.12831503 -1.8922778 1.6561666 0.62105635 -515.78103 0 482400 -515.78103 -515.78103 -0.027690949 0.19669927 -0.12166856 -0.15810355 -515.78103 0 482443 -515.78103 -515.78103 -0.0071235153 -0.0050249806 -0.00057048652 -0.015775079 -515.78103 0 Loop time of 0.448536 on 1 procs for 514 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 = -515.779587147 -515.781026378 -515.781026378 Force two-norm initial, final = 0.525948 2.64716e-05 Force max component initial, final = 0.469102 1.24923e-05 Final line search alpha, max atom move = 1 1.24923e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37665 | 0.37665 | 0.37665 | 0.0 | 83.97 Neigh | 0.022435 | 0.022435 | 0.022435 | 0.0 | 5.00 Comm | 0.013146 | 0.013146 | 0.013146 | 0.0 | 2.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.03575 | | | 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 = 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 : 482443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482443 -515.8322 -515.8322 -175.46868 159.45045 -182.26765 -503.58885 -515.8322 0 482500 -515.83312 -515.83312 -16.629447 -6.5723072 -4.565247 -38.750788 -515.83312 0 482600 -515.83315 -515.83315 5.2417525 10.226068 0.53547624 4.9637133 -515.83315 0 482700 -515.83315 -515.83315 -0.47777967 -1.3977763 1.4864786 -1.5220413 -515.83315 0 482800 -515.83315 -515.83315 1.2158014 2.7033327 -0.15833477 1.1024061 -515.83315 0 482900 -515.83315 -515.83315 0.011847984 0.054566275 0.0056941368 -0.024716458 -515.83315 0 482924 -515.83315 -515.83315 -0.073069622 -0.025501728 -0.10688157 -0.086825563 -515.83315 0 Loop time of 0.519392 on 1 procs for 481 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 = -515.832197077 -515.833151841 -515.833151841 Force two-norm initial, final = 0.461412 0.000111098 Force max component initial, final = 0.398714 8.4617e-05 Final line search alpha, max atom move = 1 8.4617e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42084 | 0.42084 | 0.42084 | 0.0 | 81.03 Neigh | 0.044266 | 0.044266 | 0.044266 | 0.0 | 8.52 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.03843 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 482924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482924 -515.87176 -515.87176 -22.226088 344.69482 -125.15481 -286.21827 -515.87176 0 483000 -515.87209 -515.87209 1.5962034 0.58770305 8.1256136 -3.9247064 -515.87209 0 483100 -515.8721 -515.8721 0.09233177 0.78639998 -0.37954368 -0.12986099 -515.8721 0 483171 -515.8721 -515.8721 -0.0032724169 -0.0049761368 -0.004677373 -0.00016374081 -515.8721 0 Loop time of 0.218239 on 1 procs for 247 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 = -515.871760839 -515.872099927 -515.872099927 Force two-norm initial, final = 0.375732 8.15051e-06 Force max component initial, final = 0.272872 3.93844e-06 Final line search alpha, max atom move = 1 3.93844e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18073 | 0.18073 | 0.18073 | 0.0 | 82.81 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 6.00 Comm | 0.0066609 | 0.0066609 | 0.0066609 | 0.0 | 3.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.10 Other | | 0.0175 | | | 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 = 35 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 : 483171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483171 -515.88987 -515.88987 102.80413 427.32967 -68.840242 -50.077036 -515.88987 0 483200 -515.8899 -515.8899 2.2775631 1.4495718 5.6795383 -0.29642083 -515.8899 0 483300 -515.8899 -515.8899 0.15417232 0.38583079 0.24207514 -0.16538899 -515.8899 0 483400 -515.8899 -515.8899 0.06568154 -0.05411775 0.074840879 0.17632149 -515.8899 0 483500 -515.8899 -515.8899 -0.0023768295 0.0055286882 -0.017440337 0.0047811602 -515.8899 0 483600 -515.8899 -515.8899 -1.0574367e-05 -1.2161254e-05 -9.4911922e-06 -1.0070654e-05 -515.8899 0 483700 -515.8899 -515.8899 -1.8656766e-08 1.0848977e-07 -1.7081723e-07 6.3571583e-09 -515.8899 0 483800 -515.8899 -515.8899 -1.7009807e-08 -2.3753642e-08 -8.8474005e-09 -1.842838e-08 -515.8899 0 483815 -515.8899 -515.8899 5.8064411e-09 6.3340532e-10 1.0067431e-08 6.7184869e-09 -515.8899 0 Loop time of 0.511659 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 = -515.889865938 -515.88990423 -515.88990423 Force two-norm initial, final = 0.345017 1.10846e-11 Force max component initial, final = 0.338274 7.9704e-12 Final line search alpha, max atom move = 1 7.9704e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45095 | 0.45095 | 0.45095 | 0.0 | 88.14 Neigh | 0.003026 | 0.003026 | 0.003026 | 0.0 | 0.59 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 2.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.11 Other | | 0.0429 | | | 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 = 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 : 483815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483815 -515.88176 -515.88176 128.50976 365.64206 -57.062196 76.949419 -515.88176 0 483900 -515.88189 -515.88189 -0.32032368 -1.2993469 -0.81775339 1.1561292 -515.88189 0 484000 -515.88189 -515.88189 0.74816952 0.48729563 0.91082446 0.84638845 -515.88189 0 484100 -515.88189 -515.88189 -0.041635891 -0.0036567187 0.01303347 -0.13428442 -515.88189 0 484200 -515.88189 -515.88189 0.0011984718 0.0019937323 -1.8725244e-05 0.0016204084 -515.88189 0 484214 -515.88189 -515.88189 0.0010344512 0.0053980753 0.0076918351 -0.0099865567 -515.88189 0 Loop time of 0.318115 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 = -515.881759513 -515.881890526 -515.881890526 Force two-norm initial, final = 0.304162 1.10951e-05 Force max component initial, final = 0.289457 7.90635e-06 Final line search alpha, max atom move = 1 7.90635e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27983 | 0.27983 | 0.27983 | 0.0 | 87.97 Neigh | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 0.71 Comm | 0.0088091 | 0.0088091 | 0.0088091 | 0.0 | 2.77 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.11 Other | | 0.02682 | | | 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 = 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 : 484214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484214 -515.84491 -515.84491 86.046147 185.39666 -109.93455 182.67634 -515.84491 0 484300 -515.84538 -515.84538 1.4849373 -3.4334432 5.0358368 2.8524183 -515.84538 0 484400 -515.84538 -515.84538 0.23907276 0.19512819 0.29700472 0.22508535 -515.84538 0 484500 -515.84538 -515.84538 -0.23264859 -0.2995354 -0.12714121 -0.27126916 -515.84538 0 484547 -515.84538 -515.84538 0.005402481 -0.0070425706 -0.016598118 0.039848131 -515.84538 0 Loop time of 0.296957 on 1 procs for 333 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 = -515.844905056 -515.845384162 -515.845384162 Force two-norm initial, final = 0.249564 5.20207e-05 Force max component initial, final = 0.146781 3.15483e-05 Final line search alpha, max atom move = 1 3.15483e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.247 | 0.247 | 0.247 | 0.0 | 83.18 Neigh | 0.016052 | 0.016052 | 0.016052 | 0.0 | 5.41 Comm | 0.0090656 | 0.0090656 | 0.0090656 | 0.0 | 3.05 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.10 Other | | 0.02449 | | | 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: 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 : 484547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484547 -515.77872 -515.77872 107.54912 58.484665 -117.2467 381.40939 -515.77872 0 484600 -515.77995 -515.77995 8.8163059 -33.079227 36.174548 23.353596 -515.77995 0 484700 -515.77999 -515.77999 1.3011906 -1.4945425 2.6638697 2.7342447 -515.77999 0 484800 -515.77999 -515.77999 -0.5655243 2.3751369 2.6729037 -6.7446135 -515.77999 0 484900 -515.77999 -515.77999 0.023200065 -0.74850175 1.1084414 -0.29033946 -515.77999 0 484992 -515.77999 -515.77999 0.0015502367 0.0026000837 0.0016039461 0.00044668034 -515.77999 0 Loop time of 0.405475 on 1 procs for 445 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 = -515.778715348 -515.779991883 -515.779991883 Force two-norm initial, final = 0.364172 9.15971e-06 Force max component initial, final = 0.301992 2.05896e-06 Final line search alpha, max atom move = 1 2.05896e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32356 | 0.32356 | 0.32356 | 0.0 | 79.80 Neigh | 0.037081 | 0.037081 | 0.037081 | 0.0 | 9.15 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.05 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03202 | | | 7.90 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: 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 = 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 : 484992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484992 -515.68779 -515.68779 204.11793 33.964099 -62.694377 641.08407 -515.68779 0 485000 -515.68975 -515.68975 416.44506 192.0994 477.69498 579.5408 -515.68975 0 485100 -515.69037 -515.69037 10.610448 8.8501914 8.7933698 14.187784 -515.69037 0 485200 -515.69038 -515.69038 1.3971181 -0.055246052 2.6255084 1.6210921 -515.69038 0 485300 -515.69038 -515.69038 0.08272701 0.093624656 0.042534502 0.11202187 -515.69038 0 485400 -515.69038 -515.69038 -0.0034176214 -0.0084503438 -0.00066343468 -0.0011390857 -515.69038 0 485447 -515.69038 -515.69038 9.3767219e-05 -4.0229553e-05 0.00020848411 0.0001130471 -515.69038 0 Loop time of 0.406892 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687785349 -515.69038319 -515.69038319 Force two-norm initial, final = 0.565519 8.32691e-07 Force max component initial, final = 0.507658 2.2325e-07 Final line search alpha, max atom move = 1 2.2325e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33512 | 0.33512 | 0.33512 | 0.0 | 82.36 Neigh | 0.025931 | 0.025931 | 0.025931 | 0.0 | 6.37 Comm | 0.012409 | 0.012409 | 0.012409 | 0.0 | 3.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.10 Other | | 0.03295 | | | 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: 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 = 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 : 485447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485447 -515.5806 -515.5806 300.20087 37.494683 -3.6421394 866.75007 -515.5806 0 485500 -515.58454 -515.58454 -0.33392829 -13.245494 13.543387 -1.2996772 -515.58454 0 485600 -515.58469 -515.58469 4.7910755 6.9275761 1.5866129 5.8590373 -515.58469 0 485700 -515.58469 -515.58469 1.790762 0.49609341 4.0356228 0.84056996 -515.58469 0 485800 -515.58469 -515.58469 0.74802994 6.1993269 -2.5019001 -1.453337 -515.58469 0 485900 -515.58469 -515.58469 -0.53312488 -0.045145057 -0.59150868 -0.9627209 -515.58469 0 486000 -515.58469 -515.58469 -0.025961649 -0.045796797 -0.010861508 -0.021226641 -515.58469 0 486020 -515.58469 -515.58469 -0.033116201 -0.064177187 -0.029281146 -0.0058902693 -515.58469 0 Loop time of 0.506787 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 = -515.580597258 -515.584688426 -515.584688426 Force two-norm initial, final = 0.74872 6.12009e-05 Force max component initial, final = 0.686493 5.08479e-05 Final line search alpha, max atom move = 1 5.08479e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41306 | 0.41306 | 0.41306 | 0.0 | 81.51 Neigh | 0.037639 | 0.037639 | 0.037639 | 0.0 | 7.43 Comm | 0.015844 | 0.015844 | 0.015844 | 0.0 | 3.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.03964 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 486020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486020 -515.46669 -515.46669 357.73286 10.923056 44.567827 1017.7077 -515.46669 0 486100 -515.47176 -515.47176 18.587645 28.681974 15.246211 11.834749 -515.47176 0 486200 -515.47184 -515.47184 1.8476512 -1.3875562 1.2412337 5.6892761 -515.47184 0 486300 -515.47184 -515.47184 -0.092484977 1.0947177 -0.66427616 -0.70789646 -515.47184 0 486400 -515.47184 -515.47184 1.8925519 2.4187692 1.6779509 1.5809356 -515.47184 0 486500 -515.47184 -515.47184 0.011569019 0.011940269 0.019225732 0.0035410554 -515.47184 0 486550 -515.47184 -515.47184 0.0036635581 0.005454048 0.013521502 -0.0079848759 -515.47184 0 Loop time of 0.489303 on 1 procs for 530 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 = -515.466688238 -515.471838837 -515.471838837 Force two-norm initial, final = 0.871002 1.53597e-05 Force max component initial, final = 0.80629 1.07161e-05 Final line search alpha, max atom move = 1 1.07161e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39458 | 0.39458 | 0.39458 | 0.0 | 80.64 Neigh | 0.039822 | 0.039822 | 0.039822 | 0.0 | 8.14 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 3.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.03889 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 486550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486550 -515.35183 -515.35183 289.35971 -178.14318 17.042284 1029.18 -515.35183 0 486600 -515.35667 -515.35667 9.534738 -143.20607 -38.172913 209.9832 -515.35667 0 486700 -515.35688 -515.35688 13.54925 20.204493 20.811778 -0.36852003 -515.35688 0 486800 -515.35688 -515.35688 -3.3520801 1.1701607 -7.1443068 -4.0820944 -515.35688 0 486900 -515.35688 -515.35688 0.52761597 -0.17995957 1.2405059 0.52230158 -515.35688 0 487000 -515.35688 -515.35688 0.11763898 0.099036765 0.097687989 0.15619218 -515.35688 0 487100 -515.35688 -515.35688 -0.0001082475 4.6696656e-05 -0.00046011758 8.8678433e-05 -515.35688 0 487114 -515.35688 -515.35688 0.00025148837 0.00027193166 0.00026262325 0.00021991021 -515.35688 0 Loop time of 0.498771 on 1 procs for 564 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351834153 -515.356880428 -515.356880428 Force two-norm initial, final = 0.887585 3.47445e-07 Force max component initial, final = 0.815662 2.15613e-07 Final line search alpha, max atom move = 1 2.15613e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40679 | 0.40679 | 0.40679 | 0.0 | 81.56 Neigh | 0.036495 | 0.036495 | 0.036495 | 0.0 | 7.32 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 3.07 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.03961 | | | 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 = 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 : 487114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487114 -515.32484 -515.32484 153.77625 29.541658 -31.876424 463.66352 -515.32484 0 487200 -515.32547 -515.32547 11.387624 7.7418219 13.773531 12.647519 -515.32547 0 487300 -515.32547 -515.32547 -0.59867114 -0.94394441 0.30469301 -1.156762 -515.32547 0 487400 -515.32547 -515.32547 0.1385179 -0.14322065 -0.087326996 0.64610136 -515.32547 0 487500 -515.32547 -515.32547 -0.032152184 -0.00096932706 -0.030427394 -0.065059831 -515.32547 0 487600 -515.32547 -515.32547 -0.014052887 0.048964014 -0.086194008 -0.0049286666 -515.32547 0 487700 -515.32547 -515.32547 -0.0063875902 -0.0072065596 -0.019057131 0.0071009194 -515.32547 0 487800 -515.32547 -515.32547 -0.001918347 0.0062235193 -0.0077740796 -0.0042044807 -515.32547 0 487850 -515.32547 -515.32547 -0.0077979516 -0.0043933435 -0.010218722 -0.0087817894 -515.32547 0 Loop time of 0.682978 on 1 procs for 736 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 = -515.324844616 -515.325472621 -515.325472621 Force two-norm initial, final = 0.380591 1.47481e-05 Force max component initial, final = 0.367585 8.10266e-06 Final line search alpha, max atom move = 1 8.10266e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58128 | 0.58128 | 0.58128 | 0.0 | 85.11 Neigh | 0.023433 | 0.023433 | 0.023433 | 0.0 | 3.43 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.05779 | | | 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: 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 = 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 : 487850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487850 -515.20415 -515.20415 278.22257 -226.56699 17.133267 1044.1014 -515.20415 0 487900 -515.20907 -515.20907 3.9328572 73.551494 -6.227245 -55.525677 -515.20907 0 488000 -515.20934 -515.20934 -1.1358134 -2.0520392 1.0453655 -2.4007664 -515.20934 0 488100 -515.20934 -515.20934 0.69506385 -0.25259501 0.45862898 1.8791576 -515.20934 0 488200 -515.20934 -515.20934 0.0435016 0.036603048 0.072809668 0.021092084 -515.20934 0 488266 -515.20934 -515.20934 -0.0014531304 0.0051089246 0.0041717549 -0.013640071 -515.20934 0 Loop time of 0.377997 on 1 procs for 416 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 = -515.204148417 -515.209341931 -515.209341931 Force two-norm initial, final = 0.903758 1.22167e-05 Force max component initial, final = 0.827871 1.0814e-05 Final line search alpha, max atom move = 1 1.0814e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30387 | 0.30387 | 0.30387 | 0.0 | 80.39 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 8.61 Comm | 0.011998 | 0.011998 | 0.011998 | 0.0 | 3.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.02917 | | | 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 = 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 : 488266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488266 -515.09635 -515.09635 317.52584 -134.10979 56.36688 1030.3204 -515.09635 0 488300 -515.10085 -515.10085 -27.797247 38.796631 -24.436847 -97.751524 -515.10085 0 488400 -515.10132 -515.10132 -0.2815683 3.3963278 2.6192189 -6.8602517 -515.10132 0 488500 -515.10132 -515.10132 -0.5592988 0.24371727 -0.492759 -1.4288547 -515.10132 0 488600 -515.10132 -515.10132 0.031626234 -0.040714835 0.025870438 0.1097231 -515.10132 0 488700 -515.10132 -515.10132 0.00061040004 0.0016594313 0.00035622926 -0.00018446047 -515.10132 0 488747 -515.10132 -515.10132 0.00023737757 0.0061641583 -0.0037128253 -0.0017392003 -515.10132 0 Loop time of 0.447147 on 1 procs for 481 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 = -515.096346138 -515.101321201 -515.101321201 Force two-norm initial, final = 0.877597 6.17328e-06 Force max component initial, final = 0.817227 4.89167e-06 Final line search alpha, max atom move = 1 4.89167e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36282 | 0.36282 | 0.36282 | 0.0 | 81.14 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 7.77 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.06 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.03531 | | | 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: 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 = 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 : 488747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488747 -515.0029 -515.0029 375.59656 29.843735 94.466592 1002.4794 -515.0029 0 488800 -515.00737 -515.00737 -10.090057 -33.575257 41.642597 -38.337511 -515.00737 0 488900 -515.00755 -515.00755 -12.105795 3.8768687 -1.7047106 -38.489544 -515.00755 0 489000 -515.00758 -515.00758 -15.215952 -21.96266 -18.897444 -4.7877512 -515.00758 0 489100 -515.00758 -515.00758 0.52744671 0.66484634 4.3283504 -3.4108566 -515.00758 0 489200 -515.00758 -515.00758 0.037226704 0.11459035 -0.078630068 0.075719828 -515.00758 0 489213 -515.00758 -515.00758 -0.026310606 -0.012862388 0.048562852 -0.11463228 -515.00758 0 Loop time of 0.457551 on 1 procs for 466 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 = -515.002896852 -515.007578511 -515.007578511 Force two-norm initial, final = 0.845681 0.000111747 Force max component initial, final = 0.795458 9.09589e-05 Final line search alpha, max atom move = 1 9.09589e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34187 | 0.34187 | 0.34187 | 0.0 | 74.72 Neigh | 0.066706 | 0.066706 | 0.066706 | 0.0 | 14.58 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.39 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.03287 | | | 7.18 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: 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 = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489213 -514.9298 -514.9298 449.01305 246.10759 132.75426 968.17731 -514.9298 0 489300 -514.93408 -514.93408 -49.464856 23.682713 -125.47402 -46.60326 -514.93408 0 489400 -514.93419 -514.93419 0.87895609 5.0707773 -8.0945006 5.6605916 -514.93419 0 489500 -514.93419 -514.93419 -1.0324004 -2.4122181 -0.23771794 -0.44726509 -514.93419 0 489600 -514.93419 -514.93419 -0.010961157 -0.18837446 0.061001884 0.094489104 -514.93419 0 489700 -514.93419 -514.93419 0.0055481541 0.032239874 -0.0033347522 -0.012260659 -514.93419 0 489776 -514.93419 -514.93419 0.023953997 -0.037689764 0.02616836 0.083383394 -514.93419 0 Loop time of 0.516531 on 1 procs for 563 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 = -514.929802215 -514.934192141 -514.934192141 Force two-norm initial, final = 0.83806 7.71619e-05 Force max component initial, final = 0.768593 6.61984e-05 Final line search alpha, max atom move = 1 6.61984e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41882 | 0.41882 | 0.41882 | 0.0 | 81.08 Neigh | 0.040129 | 0.040129 | 0.040129 | 0.0 | 7.77 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 3.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04081 | | | 7.90 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: 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 = 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 : 489776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489776 -514.8813 -514.8813 455.28101 325.18627 166.84926 873.80749 -514.8813 0 489800 -514.88412 -514.88412 75.599077 88.628027 49.369602 88.7996 -514.88412 0 489900 -514.88484 -514.88484 3.2338042 3.0241993 3.7820024 2.8952109 -514.88484 0 490000 -514.88485 -514.88485 -1.6813721 -5.6638489 -0.37089562 0.99062821 -514.88485 0 490100 -514.88485 -514.88485 -1.568422 -0.54260856 -3.4392022 -0.72345524 -514.88485 0 490200 -514.88485 -514.88485 -1.3830605 -0.79792515 -2.8872018 -0.46405464 -514.88485 0 490300 -514.88485 -514.88485 -0.088183226 -0.0089274864 -0.11846216 -0.13716004 -514.88485 0 490358 -514.88485 -514.88485 -0.014958036 -0.0056798361 -0.0042846225 -0.03490965 -514.88485 0 Loop time of 0.526181 on 1 procs for 582 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881303353 -514.884847128 -514.884847128 Force two-norm initial, final = 0.780241 3.02653e-05 Force max component initial, final = 0.694052 2.77304e-05 Final line search alpha, max atom move = 1 2.77304e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4267 | 0.4267 | 0.4267 | 0.0 | 81.09 Neigh | 0.042312 | 0.042312 | 0.042312 | 0.0 | 8.04 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.04048 | | | 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: 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 = 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 : 490358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490358 -514.85355 -514.85355 299.32501 68.968059 180.18276 648.82419 -514.85355 0 490400 -514.85518 -514.85518 -18.507631 63.968607 -73.040163 -46.451336 -514.85518 0 490500 -514.85538 -514.85538 2.343849 8.0994029 1.8937689 -2.9616247 -514.85538 0 490600 -514.85538 -514.85538 0.5758261 2.1922223 -0.87608371 0.41133973 -514.85538 0 490700 -514.85538 -514.85538 0.38013919 0.55348857 0.10261468 0.48431432 -514.85538 0 490800 -514.85538 -514.85538 0.0090481429 0.035358025 -0.022758849 0.014545253 -514.85538 0 490802 -514.85538 -514.85538 0.00077142366 0.0001182938 0.0018678871 0.0003280901 -514.85538 0 Loop time of 0.386191 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 = -514.853545969 -514.855384127 -514.855384127 Force two-norm initial, final = 0.555019 5.67829e-06 Force max component initial, final = 0.515634 1.48498e-06 Final line search alpha, max atom move = 1 1.48498e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32442 | 0.32442 | 0.32442 | 0.0 | 84.01 Neigh | 0.019112 | 0.019112 | 0.019112 | 0.0 | 4.95 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 2.92 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.10 Other | | 0.03092 | | | 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 = 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 : 490802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490802 -514.83985 -514.83985 210.44129 40.193537 148.12267 443.00766 -514.83985 0 490900 -514.84059 -514.84059 7.3792224 2.682858 19.318133 0.13667607 -514.84059 0 491000 -514.84062 -514.84062 -1.8453806 -3.4608754 -0.63815054 -1.4371158 -514.84062 0 491100 -514.84062 -514.84062 -0.038068439 -0.093906323 -0.2380277 0.21772871 -514.84062 0 491200 -514.84062 -514.84062 -0.40488688 -0.55667467 -2.1940704 1.5360844 -514.84062 0 491300 -514.84062 -514.84062 -0.02767138 0.040265399 -0.20258028 0.079300742 -514.84062 0 491400 -514.84062 -514.84062 -0.011576884 -0.0049960261 -0.02397717 -0.0057574555 -514.84062 0 491477 -514.84062 -514.84062 0.00077390178 0.00021219019 0.00060228555 0.0015072296 -514.84062 0 Loop time of 0.584808 on 1 procs for 675 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.839848164 -514.840618697 -514.840618697 Force two-norm initial, final = 0.381868 1.43051e-06 Force max component initial, final = 0.352205 1.19831e-06 Final line search alpha, max atom move = 1 1.19831e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 84.07 Neigh | 0.028668 | 0.028668 | 0.028668 | 0.0 | 4.90 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.11 Other | | 0.04659 | | | 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: 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 = 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 : 491477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491477 -514.83845 -514.83845 74.566409 35.113023 40.076677 148.50953 -514.83845 0 491500 -514.8385 -514.8385 18.924848 5.6300599 21.647391 29.497093 -514.8385 0 491600 -514.83852 -514.83852 1.0149872 0.73592894 4.0570279 -1.7479953 -514.83852 0 491700 -514.83852 -514.83852 2.4137902 3.8394949 1.9350092 1.4668666 -514.83852 0 491800 -514.83852 -514.83852 0.65558049 0.088941476 1.4938735 0.38392648 -514.83852 0 491900 -514.83852 -514.83852 -0.013283098 1.0961551e-05 -0.058539985 0.018679729 -514.83852 0 491998 -514.83852 -514.83852 0.0067070319 -0.0036318455 0.0062039021 0.017549039 -514.83852 0 Loop time of 0.462605 on 1 procs for 521 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 = -514.838450383 -514.838520922 -514.838520922 Force two-norm initial, final = 0.127708 1.65709e-05 Force max component initial, final = 0.1181 1.39557e-05 Final line search alpha, max atom move = 1 1.39557e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39838 | 0.39838 | 0.39838 | 0.0 | 86.12 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.61 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 2.83 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.11 Other | | 0.03842 | | | 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 = 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 : 491998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491998 -514.84773 -514.84773 -98.391403 3.6044726 -99.569666 -199.20902 -514.84773 0 492000 -514.84774 -514.84774 -15.578601 -35.305567 -22.651011 11.220776 -514.84774 0 492100 -514.84788 -514.84788 1.916159 4.5771956 1.5518365 -0.38055492 -514.84788 0 492200 -514.84788 -514.84788 2.6199483 5.0387495 2.0176652 0.80343019 -514.84788 0 492300 -514.84789 -514.84789 2.7165746 4.1887806 2.4685962 1.4923469 -514.84789 0 492400 -514.84789 -514.84789 -1.3933403 -1.0243912 -2.8051176 -0.35051191 -514.84789 0 492500 -514.84789 -514.84789 -0.4476583 -1.0166703 -0.10181037 -0.2244942 -514.84789 0 492600 -514.84789 -514.84789 -0.22941256 -0.63609727 -0.19234109 0.1402007 -514.84789 0 492700 -514.84789 -514.84789 -0.38552996 -0.38881042 -0.42575812 -0.34202136 -514.84789 0 492711 -514.84789 -514.84789 -0.085128443 -0.10227022 -0.084943158 -0.068171954 -514.84789 0 Loop time of 0.643241 on 1 procs for 713 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847733869 -514.847886734 -514.847886734 Force two-norm initial, final = 0.181628 0.000148852 Force max component initial, final = 0.158431 8.13254e-05 Final line search alpha, max atom move = 1 8.13254e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55459 | 0.55459 | 0.55459 | 0.0 | 86.22 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.52 Comm | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.05365 | | | 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 = 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 : 492711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492711 -514.86818 -514.86818 -225.52109 -3.6760032 -179.33921 -493.54805 -514.86818 0 492800 -514.86905 -514.86905 -1.361732 -11.888217 -10.914987 18.718007 -514.86905 0 492900 -514.86906 -514.86906 -0.57170692 -0.51308093 -0.66248198 -0.53955786 -514.86906 0 493000 -514.86906 -514.86906 -0.41572646 -0.49160396 -0.032340216 -0.72323521 -514.86906 0 493100 -514.86906 -514.86906 -0.2283836 -0.31766436 -0.17351014 -0.19397629 -514.86906 0 493200 -514.86906 -514.86906 0.0087620318 0.28058507 -0.1901338 -0.064165177 -514.86906 0 493300 -514.86906 -514.86906 0.070045996 0.30732312 -0.084087169 -0.01309796 -514.86906 0 493400 -514.86906 -514.86906 0.0067863302 -0.0033184047 0.014220681 0.0094567146 -514.86906 0 493409 -514.86906 -514.86906 0.0023297096 0.013303794 -0.014029821 0.0077151552 -514.86906 0 Loop time of 0.626371 on 1 procs for 698 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 = -514.868183157 -514.869058236 -514.869058236 Force two-norm initial, final = 0.428315 2.06627e-05 Force max component initial, final = 0.392478 1.11546e-05 Final line search alpha, max atom move = 1 1.11546e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5382 | 0.5382 | 0.5382 | 0.0 | 85.92 Neigh | 0.017765 | 0.017765 | 0.017765 | 0.0 | 2.84 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.80 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05211 | | | 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 = 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 : 493409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493409 -514.90164 -514.90164 -358.97179 -107.97239 -203.5873 -765.35568 -514.90164 0 493500 -514.90379 -514.90379 -72.487713 30.984609 -166.27288 -82.174865 -514.90379 0 493600 -514.90386 -514.90386 -7.8293847 -9.1719168 -3.7199448 -10.596292 -514.90386 0 493700 -514.90387 -514.90387 0.10053824 1.5281444 -0.44597142 -0.78055823 -514.90387 0 493800 -514.90387 -514.90387 -0.080102506 -0.031915589 -0.00047879342 -0.20791313 -514.90387 0 493900 -514.90387 -514.90387 -0.079760409 -0.13518593 -0.12584187 0.021746576 -514.90387 0 494000 -514.90387 -514.90387 -0.075539777 -0.1394718 -0.12393768 0.036790149 -514.90387 0 494100 -514.90387 -514.90387 -0.060936554 0.010963335 -0.090806928 -0.10296607 -514.90387 0 494123 -514.90387 -514.90387 0.0020502644 0.026572371 0.036852982 -0.05727456 -514.90387 0 Loop time of 0.671833 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901643805 -514.903865282 -514.903865282 Force two-norm initial, final = 0.65341 6.60802e-05 Force max component initial, final = 0.608474 4.55328e-05 Final line search alpha, max atom move = 1 4.55328e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55133 | 0.55133 | 0.55133 | 0.0 | 82.06 Neigh | 0.045934 | 0.045934 | 0.045934 | 0.0 | 6.84 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 3.04 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.05334 | | | 7.94 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 = 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 : 494123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494123 -514.95461 -514.95461 -533.32163 -354.55774 -192.8423 -1052.5648 -514.95461 0 494200 -514.9589 -514.9589 15.780119 59.731582 47.134516 -59.525741 -514.9589 0 494300 -514.95906 -514.95906 -17.021496 -17.214655 -35.073891 1.224058 -514.95906 0 494400 -514.95907 -514.95907 0.50926016 0.42867512 1.1319594 -0.032854003 -514.95907 0 494500 -514.95907 -514.95907 -0.4781815 -1.0174456 1.3512833 -1.7683822 -514.95907 0 494600 -514.95907 -514.95907 -0.1020609 -0.14083995 -0.0024285828 -0.16291417 -514.95907 0 494626 -514.95907 -514.95907 -0.077926847 -0.082309484 -0.060575104 -0.090895953 -514.95907 0 Loop time of 0.489051 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.954606748 -514.959074252 -514.959074252 Force two-norm initial, final = 0.922357 0.000143231 Force max component initial, final = 0.836473 7.22289e-05 Final line search alpha, max atom move = 1 7.22289e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3843 | 0.3843 | 0.3843 | 0.0 | 78.58 Neigh | 0.05104 | 0.05104 | 0.05104 | 0.0 | 10.44 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.09 Other | | 0.03747 | | | 7.66 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 494626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494626 -515.03198 -515.03198 -533.78265 -249.51925 -160.33269 -1191.496 -515.03198 0 494700 -515.03755 -515.03755 35.691114 24.965408 34.035637 48.072296 -515.03755 0 494800 -515.03766 -515.03766 1.2431219 -17.939764 16.223467 5.4456625 -515.03766 0 494900 -515.03767 -515.03767 3.3023287 1.5565154 5.0979658 3.2525051 -515.03767 0 495000 -515.03767 -515.03767 -0.50719688 0.81522389 -1.369064 -0.96775054 -515.03767 0 495100 -515.03767 -515.03767 0.020680354 -0.003431061 0.17807813 -0.11260601 -515.03767 0 495200 -515.03767 -515.03767 0.00019866622 0.0071254024 0.00015632836 -0.0066857321 -515.03767 0 495297 -515.03767 -515.03767 -0.000318635 -0.00019395399 -0.00050012928 -0.00026182174 -515.03767 0 Loop time of 0.623985 on 1 procs for 671 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 = -515.031977044 -515.037673788 -515.037673788 Force two-norm initial, final = 1.00882 5.57898e-07 Force max component initial, final = 0.94632 3.96984e-07 Final line search alpha, max atom move = 1 3.96984e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50779 | 0.50779 | 0.50779 | 0.0 | 81.38 Neigh | 0.048689 | 0.048689 | 0.048689 | 0.0 | 7.80 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 3.01 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.048 | | | 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: 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 = 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 : 495297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495297 -515.12934 -515.12934 -474.94976 -47.530998 -120.11733 -1257.2009 -515.12934 0 495300 -515.13005 -515.13005 490.2724 -227.14565 45.271341 1652.6915 -515.13005 0 495400 -515.13549 -515.13549 -6.1911591 8.8584845 -36.590232 9.15827 -515.13549 0 495500 -515.13554 -515.13554 -1.7221257 -1.1640128 2.3257612 -6.3281254 -515.13554 0 495600 -515.13555 -515.13555 -2.3333544 -2.9053358 -0.50208382 -3.5926438 -515.13555 0 495700 -515.13555 -515.13555 0.17890976 0.17983259 0.56504755 -0.20815085 -515.13555 0 495800 -515.13555 -515.13555 0.028796299 0.028001664 -0.077891485 0.13627872 -515.13555 0 495900 -515.13555 -515.13555 0.056060127 0.2963738 -0.14407277 0.015879351 -515.13555 0 496000 -515.13555 -515.13555 0.012833038 0.039827443 -0.035568241 0.03423991 -515.13555 0 496100 -515.13555 -515.13555 1.0079792e-05 0.00042563458 0.0023178149 -0.0027132101 -515.13555 0 496200 -515.13555 -515.13555 2.5370809e-07 6.1720131e-07 7.2502788e-07 -5.8110492e-07 -515.13555 0 496300 -515.13555 -515.13555 2.8100383e-08 -4.0125463e-07 -3.6201328e-07 8.4756905e-07 -515.13555 0 496341 -515.13555 -515.13555 -2.5739761e-09 1.2857842e-08 -3.8952256e-08 1.8372485e-08 -515.13555 0 Loop time of 0.917911 on 1 procs for 1044 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 = -515.129344002 -515.135545932 -515.135545932 Force two-norm initial, final = 1.04257 4.35476e-11 Force max component initial, final = 0.997905 3.09029e-11 Final line search alpha, max atom move = 1 3.09029e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77961 | 0.77961 | 0.77961 | 0.0 | 84.93 Neigh | 0.037305 | 0.037305 | 0.037305 | 0.0 | 4.06 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.07365 | | | 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: 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 = 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 : 496341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496341 -515.24016 -515.24016 -428.8271 93.733145 -78.663704 -1301.5507 -515.24016 0 496400 -515.24642 -515.24642 -31.646005 -22.492234 -134.54658 62.1008 -515.24642 0 496500 -515.24668 -515.24668 7.9087252 56.835381 12.930832 -46.040038 -515.24668 0 496600 -515.24669 -515.24669 -2.0408608 6.7012269 -5.3433393 -7.4804701 -515.24669 0 496700 -515.24669 -515.24669 -0.61308316 -0.89829284 -0.23013271 -0.71082394 -515.24669 0 496782 -515.24669 -515.24669 -0.00047921736 -0.051120545 0.04890509 0.00077780293 -515.24669 0 Loop time of 0.44285 on 1 procs for 441 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 = -515.240164604 -515.246689164 -515.246689164 Force two-norm initial, final = 1.08121 6.41133e-05 Force max component initial, final = 1.03256 4.05303e-05 Final line search alpha, max atom move = 1 4.05303e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34971 | 0.34971 | 0.34971 | 0.0 | 78.97 Neigh | 0.044357 | 0.044357 | 0.044357 | 0.0 | 10.02 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 3.15 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03433 | | | 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: 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 = 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 : 496782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496782 -515.35804 -515.35804 -397.487 164.96316 -35.629301 -1321.7949 -515.35804 0 496800 -515.36362 -515.36362 -203.83099 -714.92281 159.84872 -56.418874 -515.36362 0 496900 -515.36467 -515.36467 -44.783407 -72.536405 12.595638 -74.409453 -515.36467 0 497000 -515.36469 -515.36469 -1.1909949 -0.2206981 1.8238767 -5.1761633 -515.36469 0 497100 -515.36469 -515.36469 -1.6256683 -0.76763361 -2.5003965 -1.6089748 -515.36469 0 497200 -515.36469 -515.36469 0.0016511026 0.17665995 -0.10937731 -0.062329337 -515.36469 0 497300 -515.36469 -515.36469 0.0058340944 0.0068099531 0.0051010625 0.0055912676 -515.36469 0 497305 -515.36469 -515.36469 -0.00091478565 0.0042920674 -0.0013368516 -0.0056995728 -515.36469 0 Loop time of 0.517583 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.358037244 -515.364690336 -515.364690336 Force two-norm initial, final = 1.10434 6.84095e-06 Force max component initial, final = 1.04812 4.52016e-06 Final line search alpha, max atom move = 1 4.52016e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41783 | 0.41783 | 0.41783 | 0.0 | 80.73 Neigh | 0.04193 | 0.04193 | 0.04193 | 0.0 | 8.10 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 3.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.04121 | | | 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 = 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 : 497305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497305 -515.47651 -515.47651 -414.52929 110.34649 -15.863903 -1338.0705 -515.47651 0 497400 -515.48338 -515.48338 -20.432561 -31.551692 -19.416236 -10.329755 -515.48338 0 497500 -515.48342 -515.48342 -3.1317481 -4.4113168 -2.7527507 -2.2311769 -515.48342 0 497600 -515.48342 -515.48342 -0.64553565 -0.1576997 -1.2150917 -0.56381555 -515.48342 0 497700 -515.48342 -515.48342 0.20176622 -1.7619091 1.1811471 1.1860607 -515.48342 0 497800 -515.48342 -515.48342 -0.37433567 -0.61464276 -0.33748773 -0.17087653 -515.48342 0 497900 -515.48342 -515.48342 -0.052985717 0.015694928 -0.23149071 0.056838626 -515.48342 0 498000 -515.48342 -515.48342 -0.0086066552 -0.014135393 -0.0013486309 -0.010335941 -515.48342 0 498036 -515.48342 -515.48342 -0.00020099221 0.00066542874 -0.00051499295 -0.00075341244 -515.48342 0 Loop time of 0.632845 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476509322 -515.483417585 -515.483417585 Force two-norm initial, final = 1.11516 2.7429e-06 Force max component initial, final = 1.06059 6.96333e-07 Final line search alpha, max atom move = 1 6.96333e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53993 | 0.53993 | 0.53993 | 0.0 | 85.32 Neigh | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.73 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 2.84 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.11 Other | | 0.05057 | | | 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 = 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 : 498036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498036 -515.59399 -515.59399 -595.9568 -152.94577 -51.717112 -1583.2075 -515.59399 0 498100 -515.60273 -515.60273 -416.05921 -399.89366 -487.5777 -360.70627 -515.60273 0 498200 -515.60319 -515.60319 19.030351 22.627083 11.268861 23.19511 -515.60319 0 498300 -515.60321 -515.60321 3.6374653 5.0323704 0.97839498 4.9016305 -515.60321 0 498400 -515.60321 -515.60321 0.081142791 -0.26302644 0.11031588 0.39613894 -515.60321 0 498449 -515.60321 -515.60321 0.013363736 0.02076383 0.024198489 -0.0048711117 -515.60321 0 Loop time of 0.425287 on 1 procs for 413 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 = -515.593986031 -515.603206154 -515.603206154 Force two-norm initial, final = 1.31142 5.54833e-05 Force max component initial, final = 1.25436 1.91605e-05 Final line search alpha, max atom move = 1 1.91605e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32911 | 0.32911 | 0.32911 | 0.0 | 77.38 Neigh | 0.04923 | 0.04923 | 0.04923 | 0.0 | 11.58 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.26 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.03263 | | | 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: 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 = 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 : 498449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498449 -515.71442 -515.71442 -668.5072 -239.20162 -37.886317 -1728.4337 -515.71442 0 498500 -515.72375 -515.72375 -61.605527 -84.013014 -81.043435 -19.760131 -515.72375 0 498600 -515.72418 -515.72418 10.141255 8.9179605 12.591921 8.9138819 -515.72418 0 498700 -515.72419 -515.72419 -1.5048877 -3.0976558 2.248903 -3.6659102 -515.72419 0 498800 -515.72419 -515.72419 0.4501205 0.70904845 0.49304054 0.14827251 -515.72419 0 498900 -515.72419 -515.72419 0.10908691 0.040146909 0.18390116 0.10321266 -515.72419 0 499000 -515.72419 -515.72419 -0.026467392 -0.022685488 -0.039608233 -0.017108454 -515.72419 0 499007 -515.72419 -515.72419 0.0073721999 0.0022959125 0.012484564 0.0073361228 -515.72419 0 Loop time of 0.524531 on 1 procs for 558 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 = -515.714421949 -515.724186916 -515.724186916 Force two-norm initial, final = 1.42843 1.24855e-05 Force max component initial, final = 1.36861 9.8791e-06 Final line search alpha, max atom move = 1 9.8791e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42116 | 0.42116 | 0.42116 | 0.0 | 80.29 Neigh | 0.046034 | 0.046034 | 0.046034 | 0.0 | 8.78 Comm | 0.016254 | 0.016254 | 0.016254 | 0.0 | 3.10 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04048 | | | 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: 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 = 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 : 499007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499007 -515.82773 -515.82773 -568.30897 -223.33205 15.826088 -1497.4209 -515.82773 0 499100 -515.83423 -515.83423 42.070184 17.285896 104.30907 4.6155899 -515.83423 0 499200 -515.83427 -515.83427 -6.3335935 -7.7140592 -4.5190294 -6.7676919 -515.83427 0 499300 -515.83428 -515.83428 0.048902183 0.21336911 0.34796979 -0.41463236 -515.83428 0 499400 -515.83428 -515.83428 0.52538439 0.9350699 0.45963648 0.18144679 -515.83428 0 499500 -515.83428 -515.83428 5.9283404e-06 0.0065745056 -0.0012552174 -0.0053015032 -515.83428 0 499560 -515.83428 -515.83428 -5.6935872e-05 0.00013741144 -0.00033869868 3.0479622e-05 -515.83428 0 Loop time of 0.502383 on 1 procs for 553 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 = -515.827734673 -515.834275376 -515.834275376 Force two-norm initial, final = 1.23886 5.43306e-07 Force max component initial, final = 1.18496 2.6789e-07 Final line search alpha, max atom move = 1 2.6789e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41129 | 0.41129 | 0.41129 | 0.0 | 81.87 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 7.16 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.02 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.10 Other | | 0.03936 | | | 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 = 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 : 499560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499560 -515.91624 -515.91624 -449.39901 -294.58708 69.344536 -1122.9545 -515.91624 0 499600 -515.91966 -515.91966 62.842415 109.71319 8.4227651 70.391293 -515.91966 0 499700 -515.91991 -515.91991 -5.6819154 6.096809 -9.1804272 -13.962128 -515.91991 0 499800 -515.91991 -515.91991 0.040744316 -0.16414332 0.16862245 0.11775382 -515.91991 0 499900 -515.91991 -515.91991 0.01966315 0.042866548 -0.031998182 0.048121084 -515.91991 0 500000 -515.91991 -515.91991 -0.0085183342 -0.0056210489 -0.010383794 -0.0095501593 -515.91991 0 500053 -515.91991 -515.91991 -0.00030793756 -0.00014308478 0.0013940578 -0.0021747857 -515.91991 0 Loop time of 0.433604 on 1 procs for 493 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 = -515.916242475 -515.919914981 -515.919914981 Force two-norm initial, final = 0.952535 2.58763e-06 Force max component initial, final = 0.888238 1.72035e-06 Final line search alpha, max atom move = 1 1.72035e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36697 | 0.36697 | 0.36697 | 0.0 | 84.63 Neigh | 0.019151 | 0.019151 | 0.019151 | 0.0 | 4.42 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 2.90 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.10 Other | | 0.03438 | | | 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: 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 : 500053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500053 -515.97247 -515.97247 -387.49331 -471.39235 70.329859 -761.41745 -515.97247 0 500100 -515.97409 -515.97409 -8.8159965 -11.104526 -14.873265 -0.47019832 -515.97409 0 500200 -515.97416 -515.97416 1.5405224 -0.36040702 4.5985826 0.38339168 -515.97416 0 500300 -515.97416 -515.97416 -0.082048401 -0.074399136 -0.11868041 -0.053065654 -515.97416 0 500400 -515.97416 -515.97416 0.00091207033 0.0026136676 -0.01127995 0.011402494 -515.97416 0 500500 -515.97416 -515.97416 1.1637856e-07 7.0303648e-06 -6.6826087e-06 1.3795613e-09 -515.97416 0 500600 -515.97416 -515.97416 -2.1009883e-08 2.2322304e-08 -1.2962478e-07 4.4272824e-08 -515.97416 0 500656 -515.97416 -515.97416 2.3598916e-08 2.201809e-08 3.0144302e-08 1.8634356e-08 -515.97416 0 Loop time of 0.518402 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 = -515.972471602 -515.974163548 -515.974163548 Force two-norm initial, final = 0.731074 3.36333e-11 Force max component initial, final = 0.602071 2.38274e-11 Final line search alpha, max atom move = 1 2.38274e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43913 | 0.43913 | 0.43913 | 0.0 | 84.71 Neigh | 0.023082 | 0.023082 | 0.023082 | 0.0 | 4.45 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 2.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.04058 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 500656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500656 -515.99369 -515.99369 -254.51508 -543.3539 144.91331 -365.10466 -515.99369 0 500700 -515.99408 -515.99408 -10.641845 27.859563 -17.219005 -42.566091 -515.99408 0 500800 -515.9941 -515.9941 0.3526934 -2.0516153 0.27071893 2.8389766 -515.9941 0 500900 -515.9941 -515.9941 -0.041392735 0.037794838 -0.024911214 -0.13706183 -515.9941 0 501000 -515.9941 -515.9941 -0.056480458 0.0040248568 -0.021940662 -0.15152557 -515.9941 0 501082 -515.9941 -515.9941 7.6938078e-06 0.00097020388 0.00092370822 -0.0018708307 -515.9941 0 Loop time of 0.373323 on 1 procs for 426 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 = -515.993689466 -515.994101492 -515.994101492 Force two-norm initial, final = 0.536392 2.0554e-06 Force max component initial, final = 0.429533 1.47885e-06 Final line search alpha, max atom move = 1 1.47885e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31937 | 0.31937 | 0.31937 | 0.0 | 85.55 Neigh | 0.012669 | 0.012669 | 0.012669 | 0.0 | 3.39 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.10 Other | | 0.03018 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501082 -515.9805 -515.9805 -90.887324 -536.13376 241.95914 21.512649 -515.9805 0 501100 -515.98057 -515.98057 0.94630024 1.0698755 0.89818855 0.87083671 -515.98057 0 501200 -515.98057 -515.98057 0.020859501 -0.076145449 0.058554286 0.080169667 -515.98057 0 501279 -515.98057 -515.98057 -0.087744354 -0.092707336 -0.10828319 -0.062242532 -515.98057 0 Loop time of 0.159554 on 1 procs for 197 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98049688 -515.980565608 -515.980565608 Force two-norm initial, final = 0.465338 0.000124856 Force max component initial, final = 0.423759 8.55692e-05 Final line search alpha, max atom move = 1 8.55692e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14183 | 0.14183 | 0.14183 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004245 | 0.004245 | 0.004245 | 0.0 | 2.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.10 Other | | 0.01329 | | | 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: 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 = 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 : 501279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501279 -515.93874 -515.93874 74.015243 -458.67007 319.21761 361.4982 -515.93874 0 501300 -515.93915 -515.93915 34.698534 0.30856493 41.116459 62.670577 -515.93915 0 501400 -515.9392 -515.9392 1.252402 0.27908751 2.1629017 1.315217 -515.9392 0 501500 -515.9392 -515.9392 0.27729429 -0.93682683 0.82634702 0.94236267 -515.9392 0 501600 -515.9392 -515.9392 0.26967682 -0.097754437 0.401027 0.50575789 -515.9392 0 501697 -515.9392 -515.9392 -0.079468648 -0.065636345 -0.14829164 -0.024477961 -515.9392 0 Loop time of 0.379349 on 1 procs for 418 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 = -515.938736104 -515.939204461 -515.939204461 Force two-norm initial, final = 0.533936 0.000130522 Force max component initial, final = 0.362514 0.000117192 Final line search alpha, max atom move = 1 0.000117192 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3181 | 0.3181 | 0.3181 | 0.0 | 83.85 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 4.88 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 2.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.10 Other | | 0.03096 | | | 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: 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 = 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 : 501697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501697 -515.87854 -515.87854 240.3529 -289.12436 368.17432 642.00874 -515.87854 0 501700 -515.8787 -515.8787 207.17498 96.989507 53.300144 471.23529 -515.8787 0 501800 -515.8798 -515.8798 1.9359563 1.5472272 2.4943899 1.7662517 -515.8798 0 501900 -515.87981 -515.87981 -0.48661374 0.73929408 -1.5106047 -0.6885306 -515.87981 0 502000 -515.87981 -515.87981 -0.04322114 0.72552065 -0.54585108 -0.30933299 -515.87981 0 502100 -515.87981 -515.87981 0.0088661397 -0.06647798 0.081590426 0.011485974 -515.87981 0 502157 -515.87981 -515.87981 -0.021301289 -0.023792016 -0.023148637 -0.016963214 -515.87981 0 Loop time of 0.47869 on 1 procs for 460 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 = -515.878539492 -515.879805139 -515.879805139 Force two-norm initial, final = 0.64719 2.95074e-05 Force max component initial, final = 0.507446 1.88118e-05 Final line search alpha, max atom move = 1 1.88118e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39061 | 0.39061 | 0.39061 | 0.0 | 81.60 Neigh | 0.024455 | 0.024455 | 0.024455 | 0.0 | 5.11 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 2.66 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.05035 | | | 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: 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 = 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 : 502157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502157 -515.81255 -515.81255 401.30649 -37.955384 387.19873 854.67614 -515.81255 0 502200 -515.81459 -515.81459 -74.129165 -9.6222251 -89.20959 -123.55568 -515.81459 0 502300 -515.8147 -515.8147 -1.4076458 -0.48360845 -2.176301 -1.5630279 -515.8147 0 502400 -515.8147 -515.8147 0.017761515 -1.0253683 4.1024095 -3.0237567 -515.8147 0 502500 -515.8147 -515.8147 0.40133114 0.53581109 0.32950081 0.33868153 -515.8147 0 502600 -515.8147 -515.8147 0.0017179512 0.014412381 -0.012637489 0.0033789615 -515.8147 0 502660 -515.8147 -515.8147 0.00059739464 0.0015520671 -0.0034828278 0.0037229446 -515.8147 0 Loop time of 0.454456 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.812549003 -515.814699209 -515.814699209 Force two-norm initial, final = 0.768992 1.31536e-05 Force max component initial, final = 0.675653 2.94313e-06 Final line search alpha, max atom move = 1 2.94313e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37963 | 0.37963 | 0.37963 | 0.0 | 83.53 Neigh | 0.023672 | 0.023672 | 0.023672 | 0.0 | 5.21 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.95 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.10 Other | | 0.0372 | | | 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: 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 = 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 : 502660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502660 -515.75282 -515.75282 488.49909 139.90899 360.50251 965.08578 -515.75282 0 502700 -515.7553 -515.7553 109.48879 130.91605 56.820435 140.72989 -515.7553 0 502800 -515.75546 -515.75546 -4.0292414 1.0791315 -6.4635766 -6.7032792 -515.75546 0 502900 -515.75546 -515.75546 1.7820999 2.8493243 0.54064704 1.9563283 -515.75546 0 503000 -515.75546 -515.75546 0.2391604 0.1347153 0.84250891 -0.25974303 -515.75546 0 503100 -515.75546 -515.75546 0.0059084099 0.11094982 -0.12289139 0.029666803 -515.75546 0 503200 -515.75546 -515.75546 3.9256579e-06 1.6116231e-05 -1.5602149e-05 1.1262892e-05 -515.75546 0 503235 -515.75546 -515.75546 -3.289233e-06 4.791078e-05 -3.9725205e-05 -1.8053275e-05 -515.75546 0 Loop time of 0.533969 on 1 procs for 575 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 = -515.75281988 -515.755464067 -515.755464067 Force two-norm initial, final = 0.849529 5.25147e-08 Force max component initial, final = 0.763152 3.7899e-08 Final line search alpha, max atom move = 1 3.7899e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44914 | 0.44914 | 0.44914 | 0.0 | 84.11 Neigh | 0.023884 | 0.023884 | 0.023884 | 0.0 | 4.47 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 2.95 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04456 | | | 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: 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 = 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 : 503235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503235 -515.7054 -515.7054 447.14093 102.95873 284.55847 953.90558 -515.7054 0 503300 -515.70779 -515.70779 25.253911 31.308336 -17.96576 62.419157 -515.70779 0 503400 -515.70786 -515.70786 2.0352038 -8.0054765 5.5397557 8.5713322 -515.70786 0 503500 -515.70786 -515.70786 0.052958291 0.076790295 0.52572134 -0.44363676 -515.70786 0 503600 -515.70786 -515.70786 0.16043552 0.17392262 0.21802716 0.089356791 -515.70786 0 503700 -515.70786 -515.70786 -0.00056426855 0.016772719 -0.01759177 -0.0008737551 -515.70786 0 503800 -515.70786 -515.70786 -0.030101604 -0.036971261 -0.036519822 -0.01681373 -515.70786 0 503900 -515.70786 -515.70786 -0.00069266535 -0.025215114 -0.00016962541 0.023306744 -515.70786 0 503984 -515.70786 -515.70786 -0.00017062575 -0.0010287455 0.00069484218 -0.00017797388 -515.70786 0 Loop time of 0.673782 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705399495 -515.707858115 -515.707858115 Force two-norm initial, final = 0.814705 9.98669e-07 Force max component initial, final = 0.754577 8.14051e-07 Final line search alpha, max atom move = 1 8.14051e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56918 | 0.56918 | 0.56918 | 0.0 | 84.48 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 4.27 Comm | 0.019841 | 0.019841 | 0.019841 | 0.0 | 2.94 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.05518 | | | 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: 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 = 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 : 503984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503984 -515.67202 -515.67202 398.85357 62.234168 229.73298 904.59355 -515.67202 0 504000 -515.67346 -515.67346 1.6227403 4.1174008 -13.244363 13.995184 -515.67346 0 504100 -515.67396 -515.67396 13.794329 1.0647113 22.264668 18.053609 -515.67396 0 504200 -515.67396 -515.67396 1.5322344 2.5146985 1.1517436 0.93026108 -515.67396 0 504300 -515.67397 -515.67397 0.75322104 0.65365185 0.89055178 0.71545949 -515.67397 0 504400 -515.67397 -515.67397 0.082797068 0.1561862 -0.013072046 0.10527706 -515.67397 0 504500 -515.67397 -515.67397 -0.16075918 0.28599503 0.37583554 -1.1441081 -515.67397 0 504600 -515.67397 -515.67397 0.078596368 0.17203266 0.040878896 0.022877544 -515.67397 0 504642 -515.67397 -515.67397 0.00027801661 -0.0035797916 -0.00030670313 0.0047205445 -515.67397 0 Loop time of 0.571049 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 = -515.67202128 -515.673966766 -515.673966766 Force two-norm initial, final = 0.757125 8.04932e-06 Force max component initial, final = 0.715813 3.73524e-06 Final line search alpha, max atom move = 1 3.73524e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48495 | 0.48495 | 0.48495 | 0.0 | 84.92 Neigh | 0.022938 | 0.022938 | 0.022938 | 0.0 | 4.02 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 2.87 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.04605 | | | 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: 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 = 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 : 504642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504642 -515.65077 -515.65077 266.02897 -117.2587 152.57872 762.76689 -515.65077 0 504700 -515.65201 -515.65201 -7.1843413 -9.2329414 -13.630556 1.3104739 -515.65201 0 504800 -515.65209 -515.65209 1.6771925 3.0468069 5.328333 -3.3435624 -515.65209 0 504900 -515.65209 -515.65209 -0.16195477 -0.81687477 2.5644406 -2.2334302 -515.65209 0 505000 -515.65209 -515.65209 0.57722988 0.88586242 1.2413274 -0.39550023 -515.65209 0 505100 -515.65209 -515.65209 0.02515901 0.012167361 0.18029021 -0.11698054 -515.65209 0 505138 -515.65209 -515.65209 0.001459836 -0.041570864 0.0088853575 0.037065014 -515.65209 0 Loop time of 0.433913 on 1 procs for 496 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650766118 -515.652086578 -515.652086578 Force two-norm initial, final = 0.632347 4.4882e-05 Force max component initial, final = 0.603765 3.29159e-05 Final line search alpha, max atom move = 1 3.29159e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36662 | 0.36662 | 0.36662 | 0.0 | 84.49 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 4.48 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 2.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.03472 | | | 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: 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 = 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 : 505138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505138 -515.64053 -515.64053 235.1984 -27.900382 95.250105 638.24549 -515.64053 0 505200 -515.64127 -515.64127 -8.6178227 -17.887577 -10.978792 3.0129013 -515.64127 0 505300 -515.64129 -515.64129 -0.50795641 1.2723097 -3.0350186 0.2388396 -515.64129 0 505400 -515.64129 -515.64129 -0.69621055 0.45038856 -0.69116914 -1.8478511 -515.64129 0 505500 -515.64129 -515.64129 1.0999884 0.80862818 1.1842939 1.3070431 -515.64129 0 505600 -515.64129 -515.64129 0.015964562 0.0072133214 0.017836827 0.022843536 -515.64129 0 505700 -515.64129 -515.64129 -1.916165e-05 -7.573141e-06 -1.9706182e-05 -3.0205628e-05 -515.64129 0 505800 -515.64129 -515.64129 1.0562054e-06 7.9957443e-07 6.9389994e-07 1.6751419e-06 -515.64129 0 505821 -515.64129 -515.64129 3.6341705e-08 3.1568155e-07 -9.156429e-08 -1.1509215e-07 -515.64129 0 Loop time of 0.605548 on 1 procs for 683 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 = -515.640531993 -515.641291881 -515.641291881 Force two-norm initial, final = 0.516863 3.50885e-10 Force max component initial, final = 0.505333 2.49999e-10 Final line search alpha, max atom move = 1 2.49999e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51729 | 0.51729 | 0.51729 | 0.0 | 85.43 Neigh | 0.020372 | 0.020372 | 0.020372 | 0.0 | 3.36 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.86 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.11 Other | | 0.0498 | | | 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 = 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 : 505821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505821 -515.6412 -515.6412 183.73016 71.660564 32.161099 447.36882 -515.6412 0 505900 -515.64148 -515.64148 0.061976874 -5.029072 -9.4167973 14.6318 -515.64148 0 506000 -515.6415 -515.6415 0.012773513 -1.1298773 0.57702573 0.59117212 -515.6415 0 506067 -515.6415 -515.6415 0.048618277 0.061384171 0.041823633 0.042647027 -515.6415 0 Loop time of 0.26765 on 1 procs for 246 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641200436 -515.641499794 -515.641499794 Force two-norm initial, final = 0.361914 8.68308e-05 Force max component initial, final = 0.354276 4.86169e-05 Final line search alpha, max atom move = 1 4.86169e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21266 | 0.21266 | 0.21266 | 0.0 | 79.46 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 8.85 Comm | 0.0085917 | 0.0085917 | 0.0085917 | 0.0 | 3.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.12 Other | | 0.02235 | | | 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 = 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 : 506067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506067 -515.65146 -515.65146 124.4187 159.33477 -29.004283 242.92561 -515.65146 0 506100 -515.65153 -515.65153 -42.534451 -22.522686 -61.42147 -43.659197 -515.65153 0 506200 -515.65155 -515.65155 -0.98092346 -0.7943643 -0.36694426 -1.7814618 -515.65155 0 506300 -515.65155 -515.65155 -0.21158104 -0.47217412 0.16296064 -0.32552965 -515.65155 0 506400 -515.65155 -515.65155 -0.36006338 -0.22595505 -0.12571732 -0.72851775 -515.65155 0 506500 -515.65155 -515.65155 -0.0011869495 -0.0048823523 -0.0019092829 0.0032307868 -515.65155 0 506525 -515.65155 -515.65155 0.0012616527 0.0034542399 0.00046147104 -0.00013075292 -515.65155 0 Loop time of 0.440179 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651461338 -515.651546603 -515.651546603 Force two-norm initial, final = 0.233411 6.6853e-06 Force max component initial, final = 0.192402 2.73591e-06 Final line search alpha, max atom move = 1 2.73591e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3756 | 0.3756 | 0.3756 | 0.0 | 85.33 Neigh | 0.01251 | 0.01251 | 0.01251 | 0.0 | 2.84 Comm | 0.012763 | 0.012763 | 0.012763 | 0.0 | 2.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03871 | | | 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 = 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 : 506525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506525 -515.66977 -515.66977 63.824614 191.35153 -80.856783 80.979094 -515.66977 0 506600 -515.66988 -515.66988 -0.45797931 -0.45315652 -0.17046814 -0.75031326 -515.66988 0 506700 -515.66988 -515.66988 -0.004458262 0.00046619845 0.0018760378 -0.015717022 -515.66988 0 506800 -515.66988 -515.66988 -0.0032008176 -0.0034827319 -0.0026517206 -0.0034680002 -515.66988 0 506804 -515.66988 -515.66988 0.00047130838 0.0012913522 0.00038237029 -0.00025979733 -515.66988 0 Loop time of 0.256886 on 1 procs for 279 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 = -515.669766949 -515.669875816 -515.669875816 Force two-norm initial, final = 0.186367 1.14357e-06 Force max component initial, final = 0.151567 1.02282e-06 Final line search alpha, max atom move = 1 1.02282e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 86.71 Neigh | 0.0031159 | 0.0031159 | 0.0031159 | 0.0 | 1.21 Comm | 0.0073998 | 0.0073998 | 0.0073998 | 0.0 | 2.88 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.11 Other | | 0.02329 | | | 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: 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 = 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 : 506804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506804 -515.697 -515.697 -93.127277 -17.075642 -136.2186 -126.08759 -515.697 0 506900 -515.6974 -515.6974 -0.03768192 -0.47428797 0.23214854 0.12909367 -515.6974 0 507000 -515.6974 -515.6974 0.0034448906 0.01407374 0.013746605 -0.017485673 -515.6974 0 507100 -515.6974 -515.6974 -1.1626856e-05 0.0003335064 -0.00020223136 -0.00016615561 -515.6974 0 507200 -515.6974 -515.6974 4.200824e-07 -2.0221076e-07 9.6393659e-07 4.9852138e-07 -515.6974 0 507300 -515.6974 -515.6974 -1.7242947e-08 -4.32068e-08 -5.4613672e-08 4.6091632e-08 -515.6974 0 507315 -515.6974 -515.6974 1.2518595e-08 5.6529899e-09 2.3650789e-08 8.2520053e-09 -515.6974 0 Loop time of 0.484333 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69699545 -515.697399531 -515.697399531 Force two-norm initial, final = 0.18129 2.4632e-11 Force max component initial, final = 0.1079 1.87329e-11 Final line search alpha, max atom move = 1 1.87329e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41825 | 0.41825 | 0.41825 | 0.0 | 86.36 Neigh | 0.00787 | 0.00787 | 0.00787 | 0.0 | 1.62 Comm | 0.013919 | 0.013919 | 0.013919 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.11 Other | | 0.04367 | | | 9.02 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 = 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 : 507315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507315 -515.73448 -515.73448 -193.44901 -86.270608 -184.34632 -309.73011 -515.73448 0 507400 -515.73528 -515.73528 1.9835259 0.33321242 -1.4774409 7.0948063 -515.73528 0 507500 -515.73529 -515.73529 2.9942003 2.2338745 2.9787542 3.7699721 -515.73529 0 507600 -515.73529 -515.73529 -0.25585401 -0.15396433 -0.2161942 -0.3974035 -515.73529 0 507700 -515.73529 -515.73529 4.6313852e-05 -0.0017850752 0.0029425849 -0.0010185682 -515.73529 0 507789 -515.73529 -515.73529 3.5638361e-06 8.291116e-06 -4.9618334e-07 2.8965757e-06 -515.73529 0 Loop time of 0.483107 on 1 procs for 474 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 = -515.734476141 -515.735286371 -515.735286371 Force two-norm initial, final = 0.324018 7.0029e-09 Force max component initial, final = 0.245318 6.56603e-09 Final line search alpha, max atom move = 1 6.56603e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40655 | 0.40655 | 0.40655 | 0.0 | 84.15 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.97 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.98 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.04237 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 507789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507789 -515.7807 -515.7807 -301.46832 -168.56726 -245.50329 -490.33441 -515.7807 0 507800 -515.78174 -515.78174 48.15963 63.519618 21.289393 59.669878 -515.78174 0 507900 -515.78195 -515.78195 0.27228697 1.3277295 -0.65762111 0.14675257 -515.78195 0 508000 -515.78195 -515.78195 1.5138642 0.69647671 2.8816549 0.96346095 -515.78195 0 508100 -515.78195 -515.78195 0.23282726 0.096262938 0.52552287 0.076695961 -515.78195 0 508200 -515.78195 -515.78195 0.057969761 0.063809851 0.082400977 0.027698453 -515.78195 0 508298 -515.78195 -515.78195 0.00057335104 0.0005270864 0.00043133445 0.00076163228 -515.78195 0 Loop time of 0.483366 on 1 procs for 509 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 = -515.780697203 -515.781952262 -515.781952262 Force two-norm initial, final = 0.482151 1.04647e-06 Force max component initial, final = 0.388303 6.03106e-07 Final line search alpha, max atom move = 1 6.03106e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40594 | 0.40594 | 0.40594 | 0.0 | 83.98 Neigh | 0.026325 | 0.026325 | 0.026325 | 0.0 | 5.45 Comm | 0.013472 | 0.013472 | 0.013472 | 0.0 | 2.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.10 Other | | 0.03705 | | | 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: 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 : 508298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508298 -515.83136 -515.83136 -281.59101 -40.133073 -262.68884 -541.95111 -515.83136 0 508300 -515.83142 -515.83142 -62.452443 -183.75749 -90.992504 87.39267 -515.83142 0 508400 -515.83255 -515.83255 -5.7642153 -13.443718 1.2451897 -5.0941175 -515.83255 0 508500 -515.83255 -515.83255 -0.48654899 -0.51036337 0.18012924 -1.1294128 -515.83255 0 508600 -515.83255 -515.83255 -1.0238774 -0.93019625 -0.482914 -1.6585221 -515.83255 0 508700 -515.83255 -515.83255 0.13620761 0.29630697 -0.32248574 0.4348016 -515.83255 0 508776 -515.83255 -515.83255 0.05139552 0.064634426 0.024763309 0.064788824 -515.83255 0 Loop time of 0.435467 on 1 procs for 478 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 = -515.831355324 -515.832554948 -515.832554948 Force two-norm initial, final = 0.501929 7.61716e-05 Force max component initial, final = 0.429084 5.12945e-05 Final line search alpha, max atom move = 1 5.12945e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36403 | 0.36403 | 0.36403 | 0.0 | 83.60 Neigh | 0.022866 | 0.022866 | 0.022866 | 0.0 | 5.25 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 2.88 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.03546 | | | 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 = 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 : 508776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508776 -515.87649 -515.87649 -157.97618 189.34049 -231.77988 -431.48914 -515.87649 0 508800 -515.87713 -515.87713 46.430932 -31.14799 115.54708 54.89371 -515.87713 0 508900 -515.87721 -515.87721 -0.3714431 -0.19267415 3.0724415 -3.9940966 -515.87721 0 509000 -515.87721 -515.87721 0.087324199 -0.070720092 0.17088032 0.16181236 -515.87721 0 509100 -515.87721 -515.87721 0.018457795 0.030516652 0.01153792 0.013318812 -515.87721 0 509194 -515.87721 -515.87721 -0.00542518 -0.005414737 -0.0051555413 -0.0057052618 -515.87721 0 Loop time of 0.354887 on 1 procs for 418 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 = -515.876494397 -515.877207239 -515.877207239 Force two-norm initial, final = 0.43097 7.46031e-06 Force max component initial, final = 0.34156 4.5163e-06 Final line search alpha, max atom move = 1 4.5163e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30159 | 0.30159 | 0.30159 | 0.0 | 84.98 Neigh | 0.013692 | 0.013692 | 0.013692 | 0.0 | 3.86 Comm | 0.010112 | 0.010112 | 0.010112 | 0.0 | 2.85 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.11 Other | | 0.02904 | | | 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 = 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 : 509194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509194 -515.90561 -515.90561 -3.8152301 364.31758 -174.6044 -201.15887 -515.90561 0 509200 -515.90575 -515.90575 -7.3838628 -4.7342368 -1.3152892 -16.102062 -515.90575 0 509300 -515.9058 -515.9058 0.19822962 0.12772704 0.72700127 -0.26003947 -515.9058 0 509400 -515.9058 -515.9058 -0.085417112 -0.01816582 -0.10019034 -0.13789518 -515.9058 0 509500 -515.9058 -515.9058 -0.016677208 0.011848635 -0.046452726 -0.015427533 -515.9058 0 509600 -515.9058 -515.9058 -0.00098378017 -0.00027667008 -0.0012493846 -0.0014252859 -515.9058 0 509665 -515.9058 -515.9058 0.001480536 0.0030188202 0.0023926191 -0.00096983125 -515.9058 0 Loop time of 0.410635 on 1 procs for 471 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 = -515.905609654 -515.905798096 -515.905798096 Force two-norm initial, final = 0.361126 3.14927e-06 Force max component initial, final = 0.288351 2.38886e-06 Final line search alpha, max atom move = 1 2.38886e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35581 | 0.35581 | 0.35581 | 0.0 | 86.65 Neigh | 0.0078857 | 0.0078857 | 0.0078857 | 0.0 | 1.92 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.83 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.11 Other | | 0.03478 | | | 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 = 16 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509665 -515.91094 -515.91094 129.83533 443.32006 -106.49395 52.67988 -515.91094 0 509700 -515.91099 -515.91099 -0.13812109 2.8532152 -0.45791448 -2.809664 -515.91099 0 509800 -515.911 -515.911 0.26416676 0.14141284 0.34326925 0.30781818 -515.911 0 509900 -515.911 -515.911 0.024267742 0.054902058 0.0028608755 0.015040292 -515.911 0 509926 -515.911 -515.911 0.043447151 0.091955625 -0.018470643 0.056856473 -515.911 0 Loop time of 0.215375 on 1 procs for 261 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.910944592 -515.910995375 -515.910995375 Force two-norm initial, final = 0.363743 9.4289e-05 Force max component initial, final = 0.35087 7.27722e-05 Final line search alpha, max atom move = 1 7.27722e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18816 | 0.18816 | 0.18816 | 0.0 | 87.37 Neigh | 0.0029783 | 0.0029783 | 0.0029783 | 0.0 | 1.38 Comm | 0.0060332 | 0.0060332 | 0.0060332 | 0.0 | 2.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.11 Other | | 0.01792 | | | 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 = 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 : 509926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509926 -515.88907 -515.88907 193.65932 413.29814 -52.00092 219.68075 -515.88907 0 510000 -515.88944 -515.88944 -0.45933503 7.2181929 0.50402615 -9.1002241 -515.88944 0 510100 -515.88944 -515.88944 0.30893253 0.40622428 0.33928666 0.18128666 -515.88944 0 510200 -515.88944 -515.88944 0.0036031902 -0.016258957 0.012276556 0.014791971 -515.88944 0 510265 -515.88944 -515.88944 -0.018904157 -0.011954906 -0.02592324 -0.018834325 -515.88944 0 Loop time of 0.336148 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889067257 -515.88944446 -515.88944446 Force two-norm initial, final = 0.383327 2.72152e-05 Force max component initial, final = 0.327135 2.05232e-05 Final line search alpha, max atom move = 1 2.05232e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27821 | 0.27821 | 0.27821 | 0.0 | 82.76 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 5.49 Comm | 0.010343 | 0.010343 | 0.010343 | 0.0 | 3.08 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.11 Other | | 0.02874 | | | 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: 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 = 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 : 510265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510265 -515.83959 -515.83959 191.24103 273.41829 -52.589819 352.89463 -515.83959 0 510300 -515.84054 -515.84054 -32.344881 -73.912248 -9.3036057 -13.818791 -515.84054 0 510400 -515.84059 -515.84059 -0.46382278 -1.4347656 0.24292646 -0.19962918 -515.84059 0 510500 -515.84059 -515.84059 0.0071189908 -0.20946341 0.063867571 0.16695282 -515.84059 0 510600 -515.84059 -515.84059 -0.00061545322 -0.015748602 0.0043520812 0.009550161 -515.84059 0 510632 -515.84059 -515.84059 9.0563167e-06 0.00015159001 -0.00015702042 3.2599366e-05 -515.84059 0 Loop time of 0.351115 on 1 procs for 367 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 = -515.839589358 -515.840589459 -515.840589459 Force two-norm initial, final = 0.386942 9.97133e-07 Force max component initial, final = 0.279366 2.50251e-07 Final line search alpha, max atom move = 1 2.50251e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29157 | 0.29157 | 0.29157 | 0.0 | 83.04 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 5.35 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 2.99 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.10 Other | | 0.02982 | | | 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: 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 = 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 : 510632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510632 -515.76315 -515.76315 185.94283 105.04233 -71.023472 523.80963 -515.76315 0 510700 -515.76504 -515.76504 -7.2103046 13.599238 -17.01113 -18.219022 -515.76504 0 510800 -515.76507 -515.76507 -0.12265262 0.17330076 0.053718564 -0.59497718 -515.76507 0 510900 -515.76507 -515.76507 0.26720241 0.44634392 0.53376714 -0.17850383 -515.76507 0 511000 -515.76507 -515.76507 0.33318601 0.18250988 0.48393679 0.33311137 -515.76507 0 511100 -515.76507 -515.76507 0.0012636347 0.001572962 0.00022284452 0.0019950976 -515.76507 0 511200 -515.76507 -515.76507 0.00012759557 4.7529061e-05 0.00085938815 -0.00052413051 -515.76507 0 511217 -515.76507 -515.76507 -0.0019500559 -0.0017177843 -0.0019188628 -0.0022135206 -515.76507 0 Loop time of 0.506001 on 1 procs for 585 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 = -515.763151858 -515.765068193 -515.765068193 Force two-norm initial, final = 0.475623 2.70079e-06 Force max component initial, final = 0.414737 1.75253e-06 Final line search alpha, max atom move = 1 1.75253e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41968 | 0.41968 | 0.41968 | 0.0 | 82.94 Neigh | 0.02887 | 0.02887 | 0.02887 | 0.0 | 5.71 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 3.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.0415 | | | 8.20 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: 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 : 511217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511217 -515.66437 -515.66437 270.45282 68.832755 -16.115713 758.64141 -515.66437 0 511300 -515.6677 -515.6677 30.689754 -8.0110853 73.933882 26.146466 -515.6677 0 511400 -515.66775 -515.66775 3.1272097 7.0332557 0.79963347 1.5487399 -515.66775 0 511500 -515.66776 -515.66776 -1.2473359 -1.6886475 -2.7867604 0.73340031 -515.66776 0 511600 -515.66776 -515.66776 0.093552975 0.25600315 0.12177276 -0.097116988 -515.66776 0 511700 -515.66776 -515.66776 0.033692603 0.068493784 0.051455523 -0.018871498 -515.66776 0 511798 -515.66776 -515.66776 0.0013710362 0.0062995917 0.0030819754 -0.0052684585 -515.66776 0 Loop time of 0.500021 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664365303 -515.667755888 -515.667755888 Force two-norm initial, final = 0.662292 7.3146e-06 Force max component initial, final = 0.600775 4.99023e-06 Final line search alpha, max atom move = 1 4.99023e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4115 | 0.4115 | 0.4115 | 0.0 | 82.30 Neigh | 0.03312 | 0.03312 | 0.03312 | 0.0 | 6.62 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.08 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.03943 | | | 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: 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 = 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 : 511798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511798 -515.55243 -515.55243 347.62688 63.009395 24.065507 955.80573 -515.55243 0 511800 -515.55265 -515.55265 60.819101 218.16031 238.79082 -274.49382 -515.55265 0 511900 -515.55728 -515.55728 1.3526229 -30.330202 20.442236 13.945835 -515.55728 0 512000 -515.55729 -515.55729 0.11781249 -1.3163894 0.75536364 0.91446325 -515.55729 0 512100 -515.5573 -515.5573 0.09304291 0.079335839 0.13949984 0.060293048 -515.5573 0 512183 -515.5573 -515.5573 -0.040035428 -0.039182408 -0.045516593 -0.035407283 -515.5573 0 Loop time of 0.345991 on 1 procs for 385 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552431358 -515.557295449 -515.557295449 Force two-norm initial, final = 0.823723 5.85085e-05 Force max component initial, final = 0.757106 3.6066e-05 Final line search alpha, max atom move = 1 3.6066e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27307 | 0.27307 | 0.27307 | 0.0 | 78.92 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 10.18 Comm | 0.011196 | 0.011196 | 0.011196 | 0.0 | 3.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.10 Other | | 0.02609 | | | 7.54 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 512183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512183 -515.43593 -515.43593 347.0276 -29.733758 21.463337 1049.3532 -515.43593 0 512200 -515.44053 -515.44053 -37.564048 -112.47093 -29.18106 28.959842 -515.44053 0 512300 -515.44142 -515.44142 -5.3814157 -7.6880712 0.1013768 -8.5575527 -515.44142 0 512400 -515.44144 -515.44144 -0.18778419 1.1307214 0.083723046 -1.777797 -515.44144 0 512500 -515.44144 -515.44144 -0.098659774 0.47803311 -0.33596891 -0.43804352 -515.44144 0 512600 -515.44144 -515.44144 -0.62734654 -0.67921644 -0.70820546 -0.49461771 -515.44144 0 512700 -515.44144 -515.44144 0.029308654 0.2129391 -0.057165332 -0.067847807 -515.44144 0 512800 -515.44144 -515.44144 0.038341137 -0.092537267 -0.01042154 0.21798222 -515.44144 0 512900 -515.44144 -515.44144 0.0055044917 0.041381049 -0.12928262 0.10441505 -515.44144 0 513000 -515.44144 -515.44144 0.0012630993 0.001295899 0.0012237727 0.0012696264 -515.44144 0 513100 -515.44144 -515.44144 2.2711741e-05 1.0684211e-05 4.3066121e-05 1.4384892e-05 -515.44144 0 513138 -515.44144 -515.44144 -8.7191308e-07 1.8593719e-07 3.7458395e-07 -3.1762604e-06 -515.44144 0 Loop time of 0.803542 on 1 procs for 955 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435933337 -515.441440322 -515.441440322 Force two-norm initial, final = 0.897272 3.96223e-09 Force max component initial, final = 0.831485 2.5166e-09 Final line search alpha, max atom move = 1 2.5166e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68399 | 0.68399 | 0.68399 | 0.0 | 85.12 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 3.64 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.92 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.11 Other | | 0.06583 | | | 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: 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 = 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 : 513138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513138 -515.31819 -515.31819 264.09022 -230.98835 -13.415879 1036.6749 -515.31819 0 513200 -515.32331 -515.32331 -26.065693 42.297365 -58.529501 -61.964945 -515.32331 0 513300 -515.32343 -515.32343 1.7468933 5.8148599 2.5415341 -3.1157143 -515.32343 0 513400 -515.32343 -515.32343 -0.78133176 1.9490684 0.68240317 -4.9754669 -515.32343 0 513500 -515.32343 -515.32343 0.047853485 -0.34657056 0.112574 0.37755701 -515.32343 0 513600 -515.32343 -515.32343 -0.0052051248 -0.023638141 -0.069478587 0.077501353 -515.32343 0 513617 -515.32343 -515.32343 0.00019384682 0.0028282141 0.00035253312 -0.0025992067 -515.32343 0 Loop time of 0.423284 on 1 procs for 479 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 = -515.318188423 -515.323434205 -515.323434205 Force two-norm initial, final = 0.901849 9.05096e-06 Force max component initial, final = 0.821728 2.24286e-06 Final line search alpha, max atom move = 1 2.24286e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34285 | 0.34285 | 0.34285 | 0.0 | 81.00 Neigh | 0.034462 | 0.034462 | 0.034462 | 0.0 | 8.14 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 3.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.10 Other | | 0.03246 | | | 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: 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 = 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 : 513617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513617 -515.29497 -515.29497 151.68898 31.727249 -2.3876927 425.72738 -515.29497 0 513700 -515.29548 -515.29548 -10.91336 -14.242657 -7.5815989 -10.915823 -515.29548 0 513800 -515.29549 -515.29549 -3.5580457 -4.5516167 1.2547428 -7.3772632 -515.29549 0 513900 -515.29549 -515.29549 -0.28176113 -0.073850797 -0.97617887 0.20474628 -515.29549 0 513997 -515.29549 -515.29549 -0.016612917 -0.011799519 -0.016709707 -0.021329524 -515.29549 0 Loop time of 0.356683 on 1 procs for 380 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 = -515.294969714 -515.295489969 -515.295489969 Force two-norm initial, final = 0.348286 3.58593e-05 Force max component initial, final = 0.337563 1.69118e-05 Final line search alpha, max atom move = 1 1.69118e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29307 | 0.29307 | 0.29307 | 0.0 | 82.17 Neigh | 0.020915 | 0.020915 | 0.020915 | 0.0 | 5.86 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 2.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.10 Other | | 0.03183 | | | 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: 19518 ave 19518 max 19518 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 : 513997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513997 -515.17287 -515.17287 290.44841 -212.69552 21.518949 1062.5218 -515.17287 0 514000 -515.17401 -515.17401 494.51377 70.386787 -389.17498 1802.3295 -515.17401 0 514100 -515.1783 -515.1783 -13.75151 -32.548308 -14.045579 5.3393585 -515.1783 0 514200 -515.17836 -515.17836 -1.8365815 3.6322624 -9.6473327 0.50532589 -515.17836 0 514300 -515.17836 -515.17836 5.9679993 8.1190788 1.3638253 8.4210938 -515.17836 0 514400 -515.17837 -515.17837 0.012974848 0.11897688 -0.4640383 0.38398597 -515.17837 0 514500 -515.17837 -515.17837 -0.0094226812 0.0091241512 0.025717897 -0.063110092 -515.17837 0 514522 -515.17837 -515.17837 -0.0043193331 0.007545303 0.0018351658 -0.022338468 -515.17837 0 Loop time of 0.491022 on 1 procs for 525 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.172865492 -515.178365468 -515.178365468 Force two-norm initial, final = 0.917019 4.18387e-05 Force max component initial, final = 0.842605 1.77131e-05 Final line search alpha, max atom move = 1 1.77131e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39076 | 0.39076 | 0.39076 | 0.0 | 79.58 Neigh | 0.046531 | 0.046531 | 0.046531 | 0.0 | 9.48 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 3.10 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.03791 | | | 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 = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514522 -515.06551 -515.06551 332.47393 -114.80192 67.577084 1044.6466 -515.06551 0 514600 -515.0707 -515.0707 10.864573 57.960869 -61.696348 36.329197 -515.0707 0 514700 -515.07076 -515.07076 -0.63946654 -7.3130443 0.083946073 5.3106986 -515.07076 0 514800 -515.07076 -515.07076 -0.018462309 0.0096123593 -0.097850878 0.032851592 -515.07076 0 514900 -515.07076 -515.07076 0.0053378524 -0.010228693 0.010865025 0.015377226 -515.07076 0 514930 -515.07076 -515.07076 0.00014173273 -0.00048681965 -0.00059428922 0.0015063071 -515.07076 0 Loop time of 0.379651 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065511377 -515.070760671 -515.070760671 Force two-norm initial, final = 0.88822 1.63732e-06 Force max component initial, final = 0.828739 1.19492e-06 Final line search alpha, max atom move = 1 1.19492e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30829 | 0.30829 | 0.30829 | 0.0 | 81.20 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 7.68 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 3.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.11 Other | | 0.03007 | | | 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 = 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 : 514930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514930 -514.97381 -514.97381 395.4101 55.336154 112.14049 1018.7537 -514.97381 0 515000 -514.97863 -514.97863 10.424636 10.905409 14.676123 5.6923766 -514.97863 0 515100 -514.97877 -514.97877 3.2446185 8.4425003 0.2720852 1.0192701 -514.97877 0 515200 -514.97877 -514.97877 1.3019496 0.64484539 3.0560133 0.20499017 -514.97877 0 515300 -514.97877 -514.97877 0.19947286 -0.36821743 0.51222002 0.454416 -514.97877 0 515400 -514.97877 -514.97877 0.0058585861 0.0067856882 0.0045505283 0.0062395418 -514.97877 0 515405 -514.97877 -514.97877 0.00019976164 -0.0059805671 0.019247063 -0.012667211 -514.97877 0 Loop time of 0.442574 on 1 procs for 475 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 = -514.973805019 -514.978773189 -514.978773189 Force two-norm initial, final = 0.860873 1.93739e-05 Force max component initial, final = 0.808542 1.52829e-05 Final line search alpha, max atom move = 1 1.52829e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35058 | 0.35058 | 0.35058 | 0.0 | 79.21 Neigh | 0.043208 | 0.043208 | 0.043208 | 0.0 | 9.76 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.03419 | | | 7.73 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: 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 : 515405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515405 -514.90371 -514.90371 472.00786 273.91629 152.96215 989.14513 -514.90371 0 515500 -514.9084 -514.9084 -6.117314 -7.9670026 3.4309889 -13.815928 -514.9084 0 515600 -514.90841 -514.90841 -0.63393088 2.5351032 -3.1973493 -1.2395466 -514.90841 0 515700 -514.90841 -514.90841 -0.80709515 -3.1413726 0.028792624 0.69129455 -514.90841 0 515800 -514.90841 -514.90841 0.59433926 1.0516764 0.7841987 -0.05285732 -514.90841 0 515900 -514.90841 -514.90841 -0.0094939418 -0.010705759 -0.019855152 0.002079086 -514.90841 0 516000 -514.90841 -514.90841 0.00088235806 0.0009312658 0.0012416232 0.00047418521 -514.90841 0 516100 -514.90841 -514.90841 -0.00014436181 -0.00011367149 -0.00019075746 -0.00012865648 -514.90841 0 516147 -514.90841 -514.90841 4.3237427e-07 6.5143862e-07 7.481092e-07 -1.0242502e-07 -514.90841 0 Loop time of 0.6512 on 1 procs for 742 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.90371226 -514.908408112 -514.908408112 Force two-norm initial, final = 0.861418 2.20727e-08 Force max component initial, final = 0.785434 6.55393e-09 Final line search alpha, max atom move = 1 6.55393e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54363 | 0.54363 | 0.54363 | 0.0 | 83.48 Neigh | 0.035161 | 0.035161 | 0.035161 | 0.0 | 5.40 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.11 Other | | 0.05239 | | | 8.04 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 = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516147 -514.85909 -514.85909 465.78528 331.42277 177.00206 888.931 -514.85909 0 516200 -514.86257 -514.86257 -123.39858 -72.316115 -158.13619 -139.74343 -514.86257 0 516300 -514.86279 -514.86279 0.13688653 2.9852194 -1.7220929 -0.85246692 -514.86279 0 516400 -514.86279 -514.86279 1.7450339 3.4627844 0.11102785 1.6612894 -514.86279 0 516500 -514.86279 -514.86279 0.070469609 3.4555875 -4.4951791 1.2510005 -514.86279 0 516600 -514.86279 -514.86279 -0.019613591 0.057059432 -0.10769079 -0.0082094145 -514.86279 0 516700 -514.86279 -514.86279 -0.0019654597 0.0036499588 -0.001241322 -0.0083050158 -514.86279 0 516763 -514.86279 -514.86279 0.042323265 0.035013424 0.044191798 0.047764574 -514.86279 0 Loop time of 0.60235 on 1 procs for 616 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.859089074 -514.862793765 -514.862793765 Force two-norm initial, final = 0.793776 5.97191e-05 Force max component initial, final = 0.706271 3.79528e-05 Final line search alpha, max atom move = 1 3.79528e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49655 | 0.49655 | 0.49655 | 0.0 | 82.44 Neigh | 0.036084 | 0.036084 | 0.036084 | 0.0 | 5.99 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 2.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.051 | | | 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 = 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 : 516763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516763 -514.83475 -514.83475 285.70467 59.146706 155.03026 642.93703 -514.83475 0 516800 -514.83622 -514.83622 -153.72803 -97.959913 -190.72573 -172.49845 -514.83622 0 516900 -514.83649 -514.83649 -15.706023 -30.045469 -2.7170101 -14.355591 -514.83649 0 517000 -514.83651 -514.83651 -2.4982873 -13.105659 6.7725788 -1.1617816 -514.83651 0 517100 -514.83652 -514.83652 2.6961577 1.770971 1.9885217 4.3289805 -514.83652 0 517200 -514.83652 -514.83652 -0.84666155 -0.88340067 -0.77571717 -0.88086682 -514.83652 0 517300 -514.83652 -514.83652 0.034382886 0.039697964 -0.093557597 0.15700829 -514.83652 0 517366 -514.83652 -514.83652 -0.048575699 -0.055606594 -0.061445079 -0.028675425 -514.83652 0 Loop time of 0.587775 on 1 procs for 603 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 = -514.83475295 -514.836519979 -514.836519979 Force two-norm initial, final = 0.543839 7.0182e-05 Force max component initial, final = 0.511117 4.88644e-05 Final line search alpha, max atom move = 1 4.88644e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45718 | 0.45718 | 0.45718 | 0.0 | 77.78 Neigh | 0.06759 | 0.06759 | 0.06759 | 0.0 | 11.50 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 3.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.0436 | | | 7.42 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: 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 = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517366 -514.82308 -514.82308 166.43343 22.39054 77.837362 399.07238 -514.82308 0 517400 -514.82359 -514.82359 44.971711 48.686096 8.8991389 77.329898 -514.82359 0 517500 -514.82368 -514.82368 -1.3195641 -0.69295693 -1.2543759 -2.0113594 -514.82368 0 517600 -514.82368 -514.82368 0.45707235 0.23992177 3.0876143 -1.956319 -514.82368 0 517700 -514.82368 -514.82368 -0.0027423242 -0.10112185 -0.0099011006 0.10279598 -514.82368 0 517800 -514.82368 -514.82368 -4.8655907e-05 -6.6033269e-05 -3.8035074e-05 -4.1899377e-05 -514.82368 0 517900 -514.82368 -514.82368 -8.2101785e-08 3.0848976e-07 -6.6211619e-08 -4.885835e-07 -514.82368 0 517921 -514.82368 -514.82368 2.0219317e-07 3.1274085e-07 -2.2439818e-07 5.1823685e-07 -514.82368 0 Loop time of 0.494123 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 = -514.823084152 -514.823680857 -514.823680857 Force two-norm initial, final = 0.33193 5.17043e-10 Force max component initial, final = 0.317371 4.12135e-10 Final line search alpha, max atom move = 1 4.12135e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41011 | 0.41011 | 0.41011 | 0.0 | 83.00 Neigh | 0.029692 | 0.029692 | 0.029692 | 0.0 | 6.01 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 2.98 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.03901 | | | 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: 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 = 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 : 517921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517921 -514.82179 -514.82179 40.201177 19.651195 4.0345413 96.917793 -514.82179 0 518000 -514.82182 -514.82182 -1.4369925 -1.7861387 1.3011891 -3.8260279 -514.82182 0 518100 -514.82182 -514.82182 0.0035248899 0.0068699328 0.0049640904 -0.0012593534 -514.82182 0 518156 -514.82182 -514.82182 0.0030227234 0.019000964 -0.042467774 0.03253498 -514.82182 0 Loop time of 0.206992 on 1 procs for 235 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 = -514.821785623 -514.821816907 -514.821816907 Force two-norm initial, final = 0.080479 4.52981e-05 Force max component initial, final = 0.0770922 3.37823e-05 Final line search alpha, max atom move = 1 3.37823e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17864 | 0.17864 | 0.17864 | 0.0 | 86.30 Neigh | 0.0053449 | 0.0053449 | 0.0053449 | 0.0 | 2.58 Comm | 0.0058205 | 0.0058205 | 0.0058205 | 0.0 | 2.81 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.11 Other | | 0.01693 | | | 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: 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 = 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 : 518156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518156 -514.82969 -514.82969 -80.314675 15.174894 -42.40632 -213.7126 -514.82969 0 518200 -514.82982 -514.82982 -0.66189287 -1.1559808 -2.2479848 1.418287 -514.82982 0 518300 -514.82983 -514.82983 1.0520339 0.066182591 0.65992683 2.4299922 -514.82983 0 518400 -514.82983 -514.82983 0.3060226 0.053224848 0.6889676 0.17587534 -514.82983 0 518500 -514.82983 -514.82983 0.094312354 0.19467803 0.1304723 -0.042213264 -514.82983 0 518565 -514.82983 -514.82983 0.020048057 0.020021052 0.024640482 0.015482636 -514.82983 0 Loop time of 0.355149 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.829685325 -514.829831787 -514.829831787 Force two-norm initial, final = 0.17755 3.0109e-05 Force max component initial, final = 0.170003 1.95993e-05 Final line search alpha, max atom move = 1 1.95993e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30254 | 0.30254 | 0.30254 | 0.0 | 85.19 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.74 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 2.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.11 Other | | 0.02873 | | | 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: 19510 ave 19510 max 19510 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 : 518565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518565 -514.84748 -514.84748 -206.20066 3.7041778 -120.57217 -501.73398 -514.84748 0 518600 -514.84824 -514.84824 -9.1480846 -11.309676 11.127421 -27.261998 -514.84824 0 518700 -514.84834 -514.84834 0.97650623 -18.552478 13.569466 7.9125312 -514.84834 0 518800 -514.84834 -514.84834 -0.029624979 -1.3997808 -0.028784719 1.3396906 -514.84834 0 518900 -514.84834 -514.84834 -0.00029562921 0.0036443798 0.0025735971 -0.0071048646 -514.84834 0 518979 -514.84834 -514.84834 1.4637057e-05 -8.9162547e-06 3.9736945e-05 1.309048e-05 -514.84834 0 Loop time of 0.416416 on 1 procs for 414 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 = -514.84747931 -514.848341232 -514.848341232 Force two-norm initial, final = 0.420314 5.48038e-08 Force max component initial, final = 0.39908 3.16004e-08 Final line search alpha, max atom move = 1 3.16004e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33999 | 0.33999 | 0.33999 | 0.0 | 81.65 Neigh | 0.029734 | 0.029734 | 0.029734 | 0.0 | 7.14 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 3.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03365 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 518979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518979 -514.87755 -514.87755 -360.01672 -110.60663 -187.60284 -781.8407 -514.87755 0 519000 -514.87939 -514.87939 29.148434 24.491924 33.087723 29.865654 -514.87939 0 519100 -514.87987 -514.87987 -9.9815455 -21.026236 8.6757718 -17.594172 -514.87987 0 519200 -514.87991 -514.87991 1.5781121 -0.0029731243 1.8557813 2.881528 -514.87991 0 519300 -514.87991 -514.87991 0.98748284 1.556836 1.0462457 0.35936688 -514.87991 0 519400 -514.87991 -514.87991 0.13895924 -0.43001774 0.74081576 0.1060797 -514.87991 0 519500 -514.87991 -514.87991 -0.0011328942 -0.017332257 0.024197734 -0.01026416 -514.87991 0 519600 -514.87991 -514.87991 0.037133903 0.022793718 0.058928168 0.029679822 -514.87991 0 519700 -514.87991 -514.87991 -0.018753039 -0.019604005 -0.022295052 -0.014360059 -514.87991 0 519800 -514.87991 -514.87991 -0.0001424278 -0.00038338126 -0.00011102726 6.7125133e-05 -514.87991 0 519895 -514.87991 -514.87991 -5.0981426e-09 -7.4433425e-08 -1.217881e-07 1.809271e-07 -514.87991 0 Loop time of 1.1011 on 1 procs for 916 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 = -514.87755395 -514.879910857 -514.879910857 Force two-norm initial, final = 0.66272 7.76492e-10 Force max component initial, final = 0.62173 1.43871e-10 Final line search alpha, max atom move = 1 1.43871e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91154 | 0.91154 | 0.91154 | 0.0 | 82.78 Neigh | 0.056699 | 0.056699 | 0.056699 | 0.0 | 5.15 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 3.05 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.11 Other | | 0.09794 | | | 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 = 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 : 519895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519895 -514.92746 -514.92746 -552.21066 -370.63351 -205.74353 -1080.2549 -514.92746 0 519900 -514.92984 -514.92984 -32.273607 304.05569 -296.54178 -104.33473 -514.92984 0 520000 -514.93226 -514.93226 -67.450196 -156.44935 -66.389654 20.488411 -514.93226 0 520100 -514.93235 -514.93235 -5.4205571 1.643213 -9.2117957 -8.6930886 -514.93235 0 520200 -514.93235 -514.93235 -0.057597582 0.1082597 0.023988981 -0.30504142 -514.93235 0 520282 -514.93235 -514.93235 0.0056906782 0.005921252 -0.043612027 0.05476281 -514.93235 0 Loop time of 0.511746 on 1 procs for 387 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 = -514.927460948 -514.932349611 -514.932349611 Force two-norm initial, final = 0.948636 9.18626e-05 Force max component initial, final = 0.858664 4.35256e-05 Final line search alpha, max atom move = 1 4.35256e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38788 | 0.38788 | 0.38788 | 0.0 | 75.79 Neigh | 0.061993 | 0.061993 | 0.061993 | 0.0 | 12.11 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.10 Other | | 0.04407 | | | 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: 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 = 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 : 520282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520282 -515.00319 -515.00319 -557.59898 -268.59701 -181.35379 -1222.8462 -515.00319 0 520300 -515.00762 -515.00762 20.321814 -319.91289 156.52744 224.35089 -515.00762 0 520400 -515.00935 -515.00935 -1.9294535 2.2927608 -9.1633771 1.0822559 -515.00935 0 520500 -515.00937 -515.00937 2.5866444 -4.6947794 13.620897 -1.166185 -515.00937 0 520600 -515.00938 -515.00938 0.61502959 0.56549449 0.67918545 0.60040883 -515.00938 0 520700 -515.00938 -515.00938 -0.03061396 0.041461418 0.0080853543 -0.14138865 -515.00938 0 520786 -515.00938 -515.00938 -0.036204195 -0.006622149 -0.065406773 -0.036583663 -515.00938 0 Loop time of 0.551594 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003194562 -515.00937615 -515.00937615 Force two-norm initial, final = 1.03866 9.15526e-05 Force max component initial, final = 0.97138 5.19242e-05 Final line search alpha, max atom move = 1 5.19242e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4366 | 0.4366 | 0.4366 | 0.0 | 79.15 Neigh | 0.051327 | 0.051327 | 0.051327 | 0.0 | 9.31 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04542 | | | 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: 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 = 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 : 520786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520786 -515.1003 -515.1003 -496.46178 -63.100457 -137.9915 -1288.2934 -515.1003 0 520800 -515.10502 -515.10502 548.63036 524.82456 578.85955 542.20697 -515.10502 0 520900 -515.10689 -515.10689 7.9901177 11.935072 -0.28599112 12.321272 -515.10689 0 521000 -515.10691 -515.10691 0.33694616 3.3893144 0.46604443 -2.8445203 -515.10691 0 521100 -515.10691 -515.10691 0.044609332 0.087576536 0.062994667 -0.016743208 -515.10691 0 521200 -515.10691 -515.10691 -0.023340763 -0.018179992 -0.033135718 -0.018706578 -515.10691 0 521300 -515.10691 -515.10691 -4.3885818e-05 0.00045365889 -0.00054172089 -4.3595454e-05 -515.10691 0 521371 -515.10691 -515.10691 1.7106805e-07 2.3320982e-07 -4.2868955e-07 7.0868387e-07 -515.10691 0 Loop time of 0.529918 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 = -515.100301968 -515.106908894 -515.106908894 Force two-norm initial, final = 1.06971 2.08103e-09 Force max component initial, final = 1.02271 5.62607e-10 Final line search alpha, max atom move = 1 5.62607e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4389 | 0.4389 | 0.4389 | 0.0 | 82.82 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 6.27 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 2.96 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.04146 | | | 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: 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 = 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 : 521371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521371 -515.21199 -515.21199 -448.10147 80.834834 -90.012671 -1335.1266 -515.21199 0 521400 -515.218 -515.218 47.80761 70.106296 116.87352 -43.556985 -515.218 0 521500 -515.21885 -515.21885 23.503855 47.638451 51.379757 -28.506644 -515.21885 0 521600 -515.21888 -515.21888 0.68582469 3.0556564 -1.7701189 0.77193665 -515.21888 0 521700 -515.21888 -515.21888 -0.57270543 2.4789233 -0.088788011 -4.1082516 -515.21888 0 521800 -515.21889 -515.21889 -0.019537432 -0.13370651 -0.062162847 0.13725707 -515.21889 0 521900 -515.21889 -515.21889 -0.13470519 -0.20757552 -0.086215326 -0.11032473 -515.21889 0 522000 -515.21889 -515.21889 -0.0017491131 -0.024486899 -0.054254412 0.073493972 -515.21889 0 522014 -515.21889 -515.21889 0.030786545 0.070165325 0.027036341 -0.0048420326 -515.21889 0 Loop time of 0.618798 on 1 procs for 643 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 = -515.211986026 -515.218885375 -515.218885375 Force two-norm initial, final = 1.10866 6.0852e-05 Force max component initial, final = 1.05928 5.56331e-05 Final line search alpha, max atom move = 1 5.56331e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50524 | 0.50524 | 0.50524 | 0.0 | 81.65 Neigh | 0.045777 | 0.045777 | 0.045777 | 0.0 | 7.40 Comm | 0.019133 | 0.019133 | 0.019133 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.04794 | | | 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: 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 = 118 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 : 522014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522014 -515.33187 -515.33187 -415.97281 153.97527 -40.439435 -1361.4543 -515.33187 0 522100 -515.33889 -515.33889 -18.572938 -71.243745 -39.641371 55.166301 -515.33889 0 522200 -515.33892 -515.33892 -0.63170427 0.52229231 -1.3882405 -1.0291646 -515.33892 0 522300 -515.33893 -515.33893 1.8581532 3.9108238 1.7211717 -0.057535809 -515.33893 0 522400 -515.33893 -515.33893 0.08300364 0.14966417 0.16503503 -0.065688274 -515.33893 0 522500 -515.33893 -515.33893 -0.0023880797 -0.0026453594 -0.002004145 -0.0025147347 -515.33893 0 522600 -515.33893 -515.33893 -7.3308707e-06 -1.9933584e-05 -6.9613673e-05 6.7554645e-05 -515.33893 0 522700 -515.33893 -515.33893 -4.9756377e-07 -5.0893613e-07 -1.2164043e-06 2.3264911e-07 -515.33893 0 522720 -515.33893 -515.33893 1.0143605e-07 1.5929329e-07 2.3980057e-07 -9.4785696e-08 -515.33893 0 Loop time of 0.623493 on 1 procs for 706 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 = -515.331872292 -515.338926321 -515.338926321 Force two-norm initial, final = 1.13602 2.68736e-10 Force max component initial, final = 1.07964 1.90088e-10 Final line search alpha, max atom move = 1 1.90088e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52668 | 0.52668 | 0.52668 | 0.0 | 84.47 Neigh | 0.029047 | 0.029047 | 0.029047 | 0.0 | 4.66 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.04902 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 522720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522720 -515.45334 -515.45334 -411.81012 144.89581 -8.3500797 -1371.9761 -515.45334 0 522800 -515.46029 -515.46029 -53.867178 21.398976 -89.447728 -93.552782 -515.46029 0 522900 -515.46057 -515.46057 -4.4831192 -3.336592 -5.82092 -4.2918454 -515.46057 0 523000 -515.46058 -515.46058 -5.5087961 -4.0568923 -5.6035255 -6.8659706 -515.46058 0 523100 -515.46058 -515.46058 -1.979414 -2.5078427 -2.0844667 -1.3459327 -515.46058 0 523200 -515.46058 -515.46058 -0.046885943 -0.14476431 0.060010416 -0.055903931 -515.46058 0 523300 -515.46058 -515.46058 0.00066333681 0.0049509966 0.0049388133 -0.0078997995 -515.46058 0 523400 -515.46058 -515.46058 0.00029820769 0.00078143304 0.00036495991 -0.00025176987 -515.46058 0 523473 -515.46058 -515.46058 -3.7200409e-06 -9.8286739e-06 1.9046816e-06 -3.2361304e-06 -515.46058 0 Loop time of 0.67719 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453340665 -515.460580121 -515.460580121 Force two-norm initial, final = 1.14544 1.42463e-07 Force max component initial, final = 1.08751 3.06106e-08 Final line search alpha, max atom move = 1 3.06106e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56641 | 0.56641 | 0.56641 | 0.0 | 83.64 Neigh | 0.03615 | 0.03615 | 0.03615 | 0.0 | 5.34 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.0539 | | | 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: 19510 ave 19510 max 19510 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 : 523473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523473 -515.57378 -515.57378 -613.97046 -121.04557 -79.093587 -1641.7722 -515.57378 0 523500 -515.58218 -515.58218 162.3942 218.7449 -124.54872 392.98642 -515.58218 0 523600 -515.58374 -515.58374 -12.333732 -6.4074734 -5.817392 -24.776331 -515.58374 0 523700 -515.58376 -515.58376 2.1578731 2.24207 2.4768491 1.7547003 -515.58376 0 523800 -515.58376 -515.58376 -0.86727076 -1.3489822 -0.7431359 -0.50969415 -515.58376 0 523900 -515.58376 -515.58376 -0.0050104108 -0.0050415445 -0.0083126111 -0.0016770767 -515.58376 0 523926 -515.58376 -515.58376 -0.011904634 -0.0092000146 -0.015200308 -0.011313579 -515.58376 0 Loop time of 0.417119 on 1 procs for 453 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 = -515.57378303 -515.583763119 -515.583763119 Force two-norm initial, final = 1.35827 2.15691e-05 Force max component initial, final = 1.30081 1.20362e-05 Final line search alpha, max atom move = 1 1.20362e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33632 | 0.33632 | 0.33632 | 0.0 | 80.63 Neigh | 0.035702 | 0.035702 | 0.035702 | 0.0 | 8.56 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 3.06 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.10 Other | | 0.03181 | | | 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: 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 : 523926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523926 -515.69978 -515.69978 -726.7875 -265.49497 -90.870505 -1823.997 -515.69978 0 524000 -515.71024 -515.71024 19.774163 -127.28519 89.897253 96.710429 -515.71024 0 524100 -515.71074 -515.71074 9.5030168 9.4564402 12.17599 6.8766204 -515.71074 0 524200 -515.71075 -515.71075 -7.3823315 2.3719541 -14.185275 -10.333674 -515.71075 0 524300 -515.71075 -515.71075 -0.47481456 0.0068812207 -0.98749851 -0.44382638 -515.71075 0 524400 -515.71075 -515.71075 0.15118852 -0.11237153 -0.306159 0.87209609 -515.71075 0 524500 -515.71075 -515.71075 -0.092928148 -0.18554253 -0.0027530396 -0.090488875 -515.71075 0 524600 -515.71075 -515.71075 0.074325169 0.14582374 0.11495409 -0.037802325 -515.71075 0 524677 -515.71075 -515.71075 -0.0043938329 -0.0046686132 -0.0044570319 -0.0040558535 -515.71075 0 Loop time of 0.761721 on 1 procs for 751 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 = -515.699779552 -515.710749329 -515.710749329 Force two-norm initial, final = 1.51107 6.08366e-06 Force max component initial, final = 1.44429 3.69388e-06 Final line search alpha, max atom move = 1 3.69388e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60913 | 0.60913 | 0.60913 | 0.0 | 79.97 Neigh | 0.060121 | 0.060121 | 0.060121 | 0.0 | 7.89 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.06792 | | | 8.92 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: 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 = 150 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 : 524677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524677 -515.82212 -515.82212 -625.91841 -264.35749 -13.934149 -1599.4636 -515.82212 0 524700 -515.82865 -515.82865 -293.21906 -457.45964 -251.01224 -171.18532 -515.82865 0 524800 -515.82968 -515.82968 6.7636459 0.091872579 15.606849 4.5922158 -515.82968 0 524900 -515.82969 -515.82969 2.0175066 0.69664022 0.32990545 5.025974 -515.82969 0 525000 -515.8297 -515.8297 1.1134337 2.1791613 0.73093641 0.43020327 -515.8297 0 525100 -515.8297 -515.8297 0.30966799 0.35511761 -0.32977361 0.90365997 -515.8297 0 525200 -515.8297 -515.8297 0.23097696 0.24696694 0.39166098 0.054302956 -515.8297 0 525300 -515.8297 -515.8297 0.086304135 0.093745678 0.091507164 0.073659564 -515.8297 0 525400 -515.8297 -515.8297 0.068513609 0.0065229443 -0.085614371 0.28463225 -515.8297 0 525496 -515.8297 -515.8297 1.1151702e-05 -3.3145638e-05 -1.1186614e-05 7.7787357e-05 -515.8297 0 Loop time of 0.737696 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822121692 -515.82969667 -515.82969667 Force two-norm initial, final = 1.3277 1.904e-07 Force max component initial, final = 1.26565 6.15607e-08 Final line search alpha, max atom move = 1 6.15607e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61411 | 0.61411 | 0.61411 | 0.0 | 83.25 Neigh | 0.041655 | 0.041655 | 0.041655 | 0.0 | 5.65 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 2.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.05915 | | | 8.02 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 = 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 : 525496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525496 -515.92268 -515.92268 -534.22957 -385.48216 31.029017 -1248.2356 -515.92268 0 525500 -515.92465 -515.92465 -1189.3516 -523.40032 -1970.9477 -1073.7066 -515.92465 0 525600 -515.92728 -515.92728 -6.684625 -14.083317 2.4516658 -8.4222242 -515.92728 0 525700 -515.9273 -515.9273 1.6015809 0.079068939 5.7863639 -1.06069 -515.9273 0 525800 -515.9273 -515.9273 0.26388865 -0.11184391 0.66223489 0.24127497 -515.9273 0 525900 -515.9273 -515.9273 -0.031395001 0.49734043 -0.11810555 -0.47341988 -515.9273 0 526000 -515.9273 -515.9273 0.063403229 0.0034399397 0.071698332 0.11507142 -515.9273 0 526100 -515.9273 -515.9273 -0.0002549644 0.0074854999 -0.010452941 0.0022025483 -515.9273 0 526200 -515.9273 -515.9273 5.7788974e-05 0.00017769961 -0.0035850906 0.0035807579 -515.9273 0 526243 -515.9273 -515.9273 -1.9519523e-05 -0.00080254064 0.00070046816 4.3513915e-05 -515.9273 0 Loop time of 0.647222 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 = -515.922682658 -515.927302768 -515.927302768 Force two-norm initial, final = 1.07117 8.55422e-07 Force max component initial, final = 0.987246 6.34508e-07 Final line search alpha, max atom move = 1 6.34508e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5517 | 0.5517 | 0.5517 | 0.0 | 85.24 Neigh | 0.024649 | 0.024649 | 0.024649 | 0.0 | 3.81 Comm | 0.018413 | 0.018413 | 0.018413 | 0.0 | 2.84 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05165 | | | 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: 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 = 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 : 526243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526243 -515.99313 -515.99313 -424.55799 -504.68129 94.165428 -863.1581 -515.99313 0 526300 -515.99525 -515.99525 52.870971 42.924938 54.995299 60.692675 -515.99525 0 526400 -515.99533 -515.99533 -6.7959785 4.4652266 -14.06804 -10.785122 -515.99533 0 526500 -515.99533 -515.99533 -1.5112709 -0.97367595 -1.6889828 -1.871154 -515.99533 0 526600 -515.99533 -515.99533 0.0094998046 0.0058851591 0.00080142996 0.021812825 -515.99533 0 526699 -515.99533 -515.99533 -3.9744551e-07 -5.1850069e-07 -5.952463e-07 -7.8589542e-08 -515.99533 0 Loop time of 0.436596 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 = -515.99312638 -515.99533152 -515.99533152 Force two-norm initial, final = 0.819197 1.13266e-09 Force max component initial, final = 0.682423 4.70425e-10 Final line search alpha, max atom move = 1 4.70425e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35147 | 0.35147 | 0.35147 | 0.0 | 80.50 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 8.35 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 3.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.03461 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 526699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526699 -516.02782 -516.02782 -259.78182 -541.75206 210.16736 -447.76076 -516.02782 0 526700 -516.02789 -516.02789 158.48807 31.566546 333.55758 110.34008 -516.02789 0 526800 -516.02844 -516.02844 -2.924788 1.1110767 11.535392 -21.420833 -516.02844 0 526900 -516.02845 -516.02845 -0.41502162 -0.3385585 0.41993951 -1.3264459 -516.02845 0 527000 -516.02845 -516.02845 -0.61118509 -0.56017811 -0.98174948 -0.29162769 -516.02845 0 527100 -516.02845 -516.02845 -0.0087073615 -0.021481853 -0.015527307 0.010887076 -516.02845 0 527187 -516.02845 -516.02845 0.0067768574 0.01768436 0.00061785228 0.00202836 -516.02845 0 Loop time of 0.470465 on 1 procs for 488 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 = -516.027824787 -516.028445325 -516.028445325 Force two-norm initial, final = 0.589319 1.44332e-05 Force max component initial, final = 0.428197 1.39781e-05 Final line search alpha, max atom move = 1 1.39781e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36439 | 0.36439 | 0.36439 | 0.0 | 77.45 Neigh | 0.057623 | 0.057623 | 0.057623 | 0.0 | 12.25 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.81 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03469 | | | 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: 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 = 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 : 527187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527187 -516.02612 -516.02612 -91.396424 -536.28425 316.3691 -54.27412 -516.02612 0 527200 -516.0262 -516.0262 5.957918 4.7087061 22.077249 -8.9122009 -516.0262 0 527300 -516.0262 -516.0262 0.50925615 0.97459391 0.83292372 -0.27974918 -516.0262 0 527400 -516.0262 -516.0262 0.31038906 0.70420714 -0.40588339 0.63284342 -516.0262 0 527500 -516.0262 -516.0262 0.090822431 -0.041988107 -0.005999432 0.32045483 -516.0262 0 527600 -516.0262 -516.0262 -0.0016636835 -0.015002195 0.012174938 -0.0021637931 -516.0262 0 527700 -516.0262 -516.0262 -1.7405057e-05 -1.4160319e-05 -1.623031e-05 -2.1824543e-05 -516.0262 0 527728 -516.0262 -516.0262 -1.1518201e-08 6.4116502e-08 1.8503798e-08 -1.171749e-07 -516.0262 0 Loop time of 0.449475 on 1 procs for 541 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 = -516.026117896 -516.026197976 -516.026197976 Force two-norm initial, final = 0.494032 3.51008e-10 Force max component initial, final = 0.423809 9.25952e-11 Final line search alpha, max atom move = 1 9.25952e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 88.42 Neigh | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.34 Comm | 0.012282 | 0.012282 | 0.012282 | 0.0 | 2.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03768 | | | 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: 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 : 527728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527728 -515.99331 -515.99331 68.578916 -473.08838 389.56475 289.26038 -515.99331 0 527800 -515.99363 -515.99363 -2.8948429 -9.3936732 -0.032909669 0.74205427 -515.99363 0 527900 -515.99364 -515.99364 -0.049009508 0.27681422 -0.20281702 -0.22102572 -515.99364 0 528000 -515.99364 -515.99364 0.012878135 0.033011223 0.038289839 -0.032666657 -515.99364 0 528079 -515.99364 -515.99364 -0.014215456 -0.020604984 0.0038831308 -0.025924514 -515.99364 0 Loop time of 0.300179 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.993306602 -515.99363548 -515.99363548 Force two-norm initial, final = 0.540523 5.28621e-05 Force max component initial, final = 0.373848 2.04851e-05 Final line search alpha, max atom move = 1 2.04851e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.252 | 0.252 | 0.252 | 0.0 | 83.95 Neigh | 0.015466 | 0.015466 | 0.015466 | 0.0 | 5.15 Comm | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 2.97 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.10 Other | | 0.02346 | | | 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: 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 = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528079 -515.93923 -515.93923 228.28308 -318.08918 429.68269 573.25573 -515.93923 0 528100 -515.94012 -515.94012 -78.47127 -58.08188 -105.9693 -71.362628 -515.94012 0 528200 -515.94024 -515.94024 -1.1887993 4.5778496 -6.8377331 -1.3065144 -515.94024 0 528300 -515.94024 -515.94024 -1.4399224 -2.443668 0.61528982 -2.4913892 -515.94024 0 528400 -515.94025 -515.94025 -0.92731664 -1.5122431 -1.1821333 -0.087573532 -515.94025 0 528500 -515.94025 -515.94025 0.25006553 0.33209959 0.29578678 0.12231023 -515.94025 0 528600 -515.94025 -515.94025 -0.00048509568 0.0086084437 -0.011658586 0.0015948551 -515.94025 0 528700 -515.94025 -515.94025 -0.00016789659 -0.0012648698 0.0010819872 -0.00032080722 -515.94025 0 528800 -515.94025 -515.94025 1.5485848e-06 1.5078502e-05 -1.1497457e-05 1.0647086e-06 -515.94025 0 528862 -515.94025 -515.94025 -1.4133585e-07 -6.7022122e-08 -3.4715165e-07 -9.8337897e-09 -515.94025 0 Loop time of 0.679081 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93923327 -515.94024548 -515.94024548 Force two-norm initial, final = 0.63518 2.80205e-10 Force max component initial, final = 0.453024 2.7434e-10 Final line search alpha, max atom move = 1 2.7434e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58021 | 0.58021 | 0.58021 | 0.0 | 85.44 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 3.41 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.87 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.05533 | | | 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: 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 = 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 : 528862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528862 -515.87656 -515.87656 390.99813 -62.244247 440.8143 794.42433 -515.87656 0 528900 -515.87826 -515.87826 -3.0563006 -67.379141 142.25786 -84.047619 -515.87826 0 529000 -515.8784 -515.8784 0.98425049 1.049794 -0.083174341 1.9861318 -515.8784 0 529100 -515.8784 -515.8784 -1.0306767 -0.49104695 -1.6367399 -0.96424337 -515.8784 0 529200 -515.8784 -515.8784 0.034886286 0.038498846 0.022072571 0.044087442 -515.8784 0 529284 -515.8784 -515.8784 4.669514e-07 8.1343431e-06 0.00015765973 -0.00016439322 -515.8784 0 Loop time of 0.376646 on 1 procs for 422 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 = -515.876563117 -515.878401953 -515.878401953 Force two-norm initial, final = 0.744044 2.20089e-07 Force max component initial, final = 0.627899 1.29935e-07 Final line search alpha, max atom move = 1 1.29935e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30677 | 0.30677 | 0.30677 | 0.0 | 81.45 Neigh | 0.02679 | 0.02679 | 0.02679 | 0.0 | 7.11 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 3.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.10 Other | | 0.03122 | | | 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 = 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 : 529284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529284 -515.81826 -515.81826 506.53425 178.57608 413.73687 927.2898 -515.81826 0 529300 -515.82019 -515.82019 91.473457 97.427254 115.76947 61.223646 -515.82019 0 529400 -515.82069 -515.82069 -2.4182717 0.9737401 -7.9324837 -0.29607139 -515.82069 0 529500 -515.8207 -515.8207 0.033242961 -1.0831445 -0.40339739 1.5862708 -515.8207 0 529575 -515.8207 -515.8207 -0.049995627 -0.0042653191 -0.047568522 -0.09815304 -515.8207 0 Loop time of 0.265431 on 1 procs for 291 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 = -515.818260295 -515.820698953 -515.820698953 Force two-norm initial, final = 0.841592 9.47943e-05 Force max component initial, final = 0.733104 7.76026e-05 Final line search alpha, max atom move = 1 7.76026e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21029 | 0.21029 | 0.21029 | 0.0 | 79.23 Neigh | 0.026437 | 0.026437 | 0.026437 | 0.0 | 9.96 Comm | 0.0084138 | 0.0084138 | 0.0084138 | 0.0 | 3.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.09 Other | | 0.02 | | | 7.53 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: 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 : 529575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529575 -515.77212 -515.77212 468.96063 150.05317 332.46195 924.36677 -515.77212 0 529600 -515.77413 -515.77413 33.010807 122.90266 -160.46017 136.58993 -515.77413 0 529700 -515.77439 -515.77439 -3.6448284 -7.2278805 3.9911569 -7.6977617 -515.77439 0 529800 -515.77439 -515.77439 -1.2404087 -1.1642596 -1.8007855 -0.756181 -515.77439 0 529900 -515.77439 -515.77439 0.068954286 -0.11271536 0.24149351 0.078084708 -515.77439 0 530000 -515.77439 -515.77439 -0.0074965126 0.30857372 -0.13293333 -0.19812992 -515.77439 0 530021 -515.77439 -515.77439 0.016056826 -0.01510897 0.018917915 0.044361534 -515.77439 0 Loop time of 0.40079 on 1 procs for 446 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 = -515.772115403 -515.774388732 -515.774388732 Force two-norm initial, final = 0.808675 5.21586e-05 Force max component initial, final = 0.731046 3.50844e-05 Final line search alpha, max atom move = 1 3.50844e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 83.82 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 5.44 Comm | 0.011547 | 0.011547 | 0.011547 | 0.0 | 2.88 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.10 Other | | 0.03104 | | | 7.74 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: 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 = 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 : 530021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530021 -515.73875 -515.73875 372.71712 15.090086 248.29488 854.76639 -515.73875 0 530100 -515.7405 -515.7405 8.5300471 16.484259 -17.440808 26.54669 -515.7405 0 530200 -515.74053 -515.74053 -0.16606604 -0.35777016 -0.76689629 0.62646834 -515.74053 0 530300 -515.74053 -515.74053 1.1862134 2.7192591 -1.2194279 2.0588088 -515.74053 0 530400 -515.74053 -515.74053 0.0033048788 0.025893154 0.09103269 -0.10701121 -515.74053 0 530500 -515.74053 -515.74053 0.070912127 0.10430034 0.049069618 0.059366423 -515.74053 0 530571 -515.74053 -515.74053 -0.00089998594 0.0010412744 -0.0011777195 -0.0025635127 -515.74053 0 Loop time of 0.503205 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 = -515.73875048 -515.740527003 -515.740527003 Force two-norm initial, final = 0.720622 3.38443e-06 Force max component initial, final = 0.676229 2.02798e-06 Final line search alpha, max atom move = 1 2.02798e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42493 | 0.42493 | 0.42493 | 0.0 | 84.44 Neigh | 0.021612 | 0.021612 | 0.021612 | 0.0 | 4.29 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 2.89 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.10 Other | | 0.04151 | | | 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: 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 : 530571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530571 -515.71607 -515.71607 269.1262 -130.13814 177.10373 760.41299 -515.71607 0 530600 -515.71707 -515.71707 -110.90363 -228.09606 55.669543 -160.28436 -515.71707 0 530700 -515.71724 -515.71724 5.975282 -1.1192366 8.5577166 10.487366 -515.71724 0 530800 -515.71724 -515.71724 -0.49041892 -1.2464842 -0.0068022364 -0.21797036 -515.71724 0 530900 -515.71724 -515.71724 -0.4150595 -0.43538195 -0.77093586 -0.038860691 -515.71724 0 531000 -515.71724 -515.71724 -0.0046803143 -0.0048229411 -0.020391714 0.011173712 -515.71724 0 531067 -515.71724 -515.71724 -0.013223644 -0.012692878 -0.01115045 -0.015827604 -515.71724 0 Loop time of 0.449252 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716068159 -515.717243831 -515.717243831 Force two-norm initial, final = 0.635756 1.88279e-05 Force max component initial, final = 0.601754 1.25239e-05 Final line search alpha, max atom move = 1 1.25239e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37232 | 0.37232 | 0.37232 | 0.0 | 82.88 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 6.33 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.94 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.10 Other | | 0.03473 | | | 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: 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 = 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 : 531067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531067 -515.70379 -515.70379 254.03322 -30.924929 109.16447 683.86011 -515.70379 0 531100 -515.70456 -515.70456 41.754865 80.892908 -26.396369 70.768056 -515.70456 0 531200 -515.7047 -515.7047 2.5703892 3.9332512 3.1002617 0.67765483 -515.7047 0 531300 -515.70471 -515.70471 0.31227565 0.35868155 0.33471837 0.24342702 -515.70471 0 531400 -515.70471 -515.70471 0.016915029 -0.14352111 0.036394021 0.15787217 -515.70471 0 531424 -515.70471 -515.70471 5.702853e-05 -0.03450518 -0.001818651 0.036494917 -515.70471 0 Loop time of 0.328736 on 1 procs for 357 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 = -515.703790147 -515.704705918 -515.704705918 Force two-norm initial, final = 0.554315 3.9911e-05 Force max component initial, final = 0.541285 2.88846e-05 Final line search alpha, max atom move = 1 2.88846e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26248 | 0.26248 | 0.26248 | 0.0 | 79.84 Neigh | 0.030657 | 0.030657 | 0.030657 | 0.0 | 9.33 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 3.10 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.10 Other | | 0.02501 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 531424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531424 -515.70304 -515.70304 225.84537 82.886891 43.146051 551.50316 -515.70304 0 531500 -515.7035 -515.7035 16.719478 17.987546 20.401335 11.769554 -515.7035 0 531600 -515.70352 -515.70352 0.21333067 0.55455311 0.50948934 -0.42405043 -515.70352 0 531700 -515.70352 -515.70352 -0.15843014 -0.2515353 0.065210432 -0.28896556 -515.70352 0 531781 -515.70352 -515.70352 -0.00063164612 0.00288025 0.006878131 -0.011653319 -515.70352 0 Loop time of 0.307265 on 1 procs for 357 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703035547 -515.70352318 -515.70352318 Force two-norm initial, final = 0.445643 1.85392e-05 Force max component initial, final = 0.436628 9.22559e-06 Final line search alpha, max atom move = 1 9.22559e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25551 | 0.25551 | 0.25551 | 0.0 | 83.16 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 5.82 Comm | 0.0091727 | 0.0091727 | 0.0091727 | 0.0 | 2.99 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.10 Other | | 0.02434 | | | 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 = 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 : 531781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531781 -515.71237 -515.71237 165.80538 177.13639 -27.719421 347.99915 -515.71237 0 531800 -515.71248 -515.71248 -31.869018 -47.45015 -73.845669 25.688765 -515.71248 0 531900 -515.71253 -515.71253 1.6113673 1.5823724 1.4327317 1.818998 -515.71253 0 532000 -515.71253 -515.71253 0.13324679 0.047295721 0.099284529 0.25316011 -515.71253 0 532100 -515.71253 -515.71253 0.60746446 0.24726804 0.57223999 1.0028853 -515.71253 0 532200 -515.71253 -515.71253 -0.05667236 -0.045801201 -0.067235161 -0.056980716 -515.71253 0 532211 -515.71253 -515.71253 0.0068984483 0.001139664 0.024425567 -0.0048698865 -515.71253 0 Loop time of 0.372021 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712367588 -515.712532662 -515.712532662 Force two-norm initial, final = 0.312006 2.63682e-05 Force max component initial, final = 0.275562 1.93448e-05 Final line search alpha, max atom move = 1 1.93448e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31489 | 0.31489 | 0.31489 | 0.0 | 84.64 Neigh | 0.015283 | 0.015283 | 0.015283 | 0.0 | 4.11 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 2.93 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Other | | 0.03049 | | | 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: 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 : 532211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532211 -515.72952 -515.72952 82.407375 213.30036 -95.18917 129.11093 -515.72952 0 532300 -515.72962 -515.72962 -0.33551282 1.0536692 -4.8798693 2.8196617 -515.72962 0 532400 -515.72962 -515.72962 -0.46540472 -1.2974234 -0.11683505 0.018044248 -515.72962 0 532500 -515.72962 -515.72962 -0.1444964 -0.45015043 0.32834111 -0.31167988 -515.72962 0 532600 -515.72962 -515.72962 -0.093804465 -0.097589481 -0.097988732 -0.085835183 -515.72962 0 532700 -515.72962 -515.72962 -0.0053588925 -0.0067230285 -0.0078501737 -0.0015034752 -515.72962 0 532800 -515.72962 -515.72962 -1.0430964e-06 1.561415e-05 -1.8035355e-05 -7.0808472e-07 -515.72962 0 532857 -515.72962 -515.72962 8.8996554e-08 -3.3016319e-06 2.9896223e-06 5.789993e-07 -515.72962 0 Loop time of 0.617759 on 1 procs for 646 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 = -515.72951831 -515.729623174 -515.729623174 Force two-norm initial, final = 0.218823 3.71292e-09 Force max component initial, final = 0.168921 2.6146e-09 Final line search alpha, max atom move = 1 2.6146e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53644 | 0.53644 | 0.53644 | 0.0 | 86.84 Neigh | 0.0054944 | 0.0054944 | 0.0054944 | 0.0 | 0.89 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 2.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.11 Other | | 0.0571 | | | 9.24 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 = 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 : 532857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532857 -515.75453 -515.75453 -88.381328 6.2278642 -165.02685 -106.34499 -515.75453 0 532900 -515.75489 -515.75489 0.13373636 18.997076 -21.260049 2.6641823 -515.75489 0 533000 -515.75489 -515.75489 -0.37430788 -1.2273545 0.68782971 -0.58339884 -515.75489 0 533100 -515.75489 -515.75489 -0.70953309 -0.45037971 -1.7695394 0.091319833 -515.75489 0 533200 -515.75489 -515.75489 -0.14860364 0.18152649 -0.040897609 -0.58643982 -515.75489 0 533300 -515.75489 -515.75489 0.012327979 0.0062263447 0.016399702 0.014357891 -515.75489 0 533308 -515.75489 -515.75489 0.0015364543 -0.0015780844 0.012950557 -0.0067631099 -515.75489 0 Loop time of 0.429515 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754530462 -515.754893112 -515.754893112 Force two-norm initial, final = 0.185572 1.48176e-05 Force max component initial, final = 0.130697 1.02561e-05 Final line search alpha, max atom move = 1 1.02561e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36722 | 0.36722 | 0.36722 | 0.0 | 85.50 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 2.51 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 2.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.11 Other | | 0.03847 | | | 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: 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 = 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 : 533308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533308 -515.78906 -515.78906 -233.46546 -151.87076 -234.29958 -314.22605 -515.78906 0 533400 -515.78987 -515.78987 -5.7863736 -13.539351 7.9082409 -11.72801 -515.78987 0 533500 -515.78988 -515.78988 -4.3774361 -4.6569628 -2.4699602 -6.0053851 -515.78988 0 533600 -515.78988 -515.78988 0.030366105 0.59877028 0.44171219 -0.94938415 -515.78988 0 533700 -515.78988 -515.78988 0.007151678 0.0466598 -0.043672341 0.018467575 -515.78988 0 533800 -515.78988 -515.78988 0.001418546 0.0178344 -0.002757664 -0.010821098 -515.78988 0 533814 -515.78988 -515.78988 0.00037437959 0.0033086434 -4.3346182e-05 -0.0021421584 -515.78988 0 Loop time of 0.438271 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 = -515.789061911 -515.789880089 -515.789880089 Force two-norm initial, final = 0.360469 3.8255e-06 Force max component initial, final = 0.248839 2.61982e-06 Final line search alpha, max atom move = 1 2.61982e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36588 | 0.36588 | 0.36588 | 0.0 | 83.48 Neigh | 0.022464 | 0.022464 | 0.022464 | 0.0 | 5.13 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 3.02 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.11 Other | | 0.0361 | | | 8.24 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 = 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 : 533814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533814 -515.83262 -515.83262 -332.98105 -216.65287 -299.99728 -482.293 -515.83262 0 533900 -515.83381 -515.83381 2.1227003 -5.2612225 0.15024538 11.479078 -515.83381 0 534000 -515.83382 -515.83382 -0.00061584046 0.25466079 -0.29239821 0.035889902 -515.83382 0 534100 -515.83382 -515.83382 0.24776286 -0.12583709 0.10286752 0.76625814 -515.83382 0 534200 -515.83382 -515.83382 -0.017092871 0.062309038 -0.035529137 -0.078058515 -515.83382 0 534265 -515.83382 -515.83382 0.0042053429 0.0050454174 0.0045648145 0.0030057969 -515.83382 0 Loop time of 0.401545 on 1 procs for 451 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 = -515.83262239 -515.833818357 -515.833818357 Force two-norm initial, final = 0.507016 6.12758e-06 Force max component initial, final = 0.381867 3.99412e-06 Final line search alpha, max atom move = 1 3.99412e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33808 | 0.33808 | 0.33808 | 0.0 | 84.19 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 4.45 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 2.95 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.11 Other | | 0.03327 | | | 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 = 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 : 534265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534265 -515.87909 -515.87909 -274.98585 -16.725124 -310.83226 -497.40017 -515.87909 0 534300 -515.88004 -515.88004 11.643607 35.944164 -18.044344 17.031 -515.88004 0 534400 -515.88012 -515.88012 -1.4891058 -1.7875627 -1.5134178 -1.1663369 -515.88012 0 534500 -515.88012 -515.88012 0.39741286 0.50309223 0.30410442 0.38504193 -515.88012 0 534600 -515.88012 -515.88012 0.013886018 -0.050644126 0.010990016 0.081312165 -515.88012 0 534700 -515.88012 -515.88012 -0.0058107911 -0.0030508545 -0.0089342846 -0.0054472342 -515.88012 0 534735 -515.88012 -515.88012 0.00028285676 -0.0003132798 0.0013768188 -0.00021496867 -515.88012 0 Loop time of 0.532237 on 1 procs for 470 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 = -515.879092167 -515.880116727 -515.880116727 Force two-norm initial, final = 0.485897 1.13846e-06 Force max component initial, final = 0.393739 1.08976e-06 Final line search alpha, max atom move = 1 1.08976e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43187 | 0.43187 | 0.43187 | 0.0 | 81.14 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 5.67 Comm | 0.026022 | 0.026022 | 0.026022 | 0.0 | 4.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.04351 | | | 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: 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 = 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 : 534735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534735 -515.91735 -515.91735 -143.86908 219.76073 -283.98993 -367.37804 -515.91735 0 534800 -515.91787 -515.91787 10.518391 18.036803 -0.52701569 14.045384 -515.91787 0 534900 -515.91788 -515.91788 0.10319276 -0.58152057 0.2645367 0.62656216 -515.91788 0 535000 -515.91788 -515.91788 -0.011841991 0.043873172 -0.057369529 -0.022029615 -515.91788 0 535100 -515.91788 -515.91788 -0.0047042728 -0.016056269 0.0068854175 -0.0049419673 -515.91788 0 535200 -515.91788 -515.91788 -2.410065e-05 7.9844972e-06 -5.4205874e-05 -2.6080572e-05 -515.91788 0 535300 -515.91788 -515.91788 2.3083582e-09 8.7775049e-09 5.6634509e-09 -7.5158813e-09 -515.91788 0 535342 -515.91788 -515.91788 5.8512659e-08 9.0851118e-08 2.8214997e-08 5.6471863e-08 -515.91788 0 Loop time of 0.614638 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.917348806 -515.917883447 -515.917883447 Force two-norm initial, final = 0.418305 8.90734e-11 Force max component initial, final = 0.290757 7.18852e-11 Final line search alpha, max atom move = 1 7.18852e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52555 | 0.52555 | 0.52555 | 0.0 | 85.51 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 2.55 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 2.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05481 | | | 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 = 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 : 535342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535342 -515.93693 -515.93693 1.8200363 375.17412 -237.58356 -132.13046 -515.93693 0 535400 -515.93703 -515.93703 -1.0683931 3.079333 8.7481131 -15.032625 -515.93703 0 535500 -515.93703 -515.93703 -0.12927526 0.66469224 0.0063137241 -1.0588317 -515.93703 0 535600 -515.93703 -515.93703 -0.17367353 -0.15159712 -0.18960261 -0.17982088 -515.93703 0 535700 -515.93703 -515.93703 0.074283882 -0.035913411 -0.0070222799 0.26578734 -515.93703 0 535800 -515.93703 -515.93703 -0.0063779143 -0.0076278722 -0.005704402 -0.0058014688 -515.93703 0 535812 -515.93703 -515.93703 -2.7400946e-05 -8.8434423e-05 1.6111707e-05 -9.8801212e-06 -515.93703 0 Loop time of 0.506619 on 1 procs for 470 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 = -515.936925181 -515.937028725 -515.937028725 Force two-norm initial, final = 0.368298 2.65967e-07 Force max component initial, final = 0.296893 6.99692e-08 Final line search alpha, max atom move = 1 6.99692e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43985 | 0.43985 | 0.43985 | 0.0 | 86.82 Neigh | 0.0082643 | 0.0082643 | 0.0082643 | 0.0 | 1.63 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04423 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 535812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535812 -515.9306 -515.9306 142.00089 449.38064 -163.48465 140.10669 -515.9306 0 535900 -515.93071 -515.93071 2.334382 -1.0970904 2.1470732 5.9531632 -515.93071 0 536000 -515.93071 -515.93071 -0.15198535 -1.0299327 -0.71948068 1.2934574 -515.93071 0 536100 -515.93071 -515.93071 0.13803452 0.18297255 0.2145747 0.016556302 -515.93071 0 536200 -515.93071 -515.93071 -0.014371045 -0.012679676 -0.007559245 -0.022874214 -515.93071 0 536300 -515.93071 -515.93071 -1.6046073e-05 0.0001284785 -0.00029241164 0.00011579492 -515.93071 0 536319 -515.93071 -515.93071 7.6926479e-05 7.8066337e-05 6.2494709e-05 9.0218391e-05 -515.93071 0 Loop time of 0.494099 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 = -515.930595738 -515.930714701 -515.930714701 Force two-norm initial, final = 0.396433 1.70693e-07 Force max component initial, final = 0.355614 7.13978e-08 Final line search alpha, max atom move = 1 7.13978e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43029 | 0.43029 | 0.43029 | 0.0 | 87.09 Neigh | 0.0042622 | 0.0042622 | 0.0042622 | 0.0 | 0.86 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 2.80 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04504 | | | 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: 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 : 536319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536319 -515.89582 -515.89582 234.35277 440.93647 -81.340195 343.46203 -515.89582 0 536400 -515.89649 -515.89649 -5.8175794 -4.8123038 -8.4273576 -4.213077 -515.89649 0 536500 -515.89649 -515.89649 0.08611628 -0.038212864 -0.61416927 0.91073097 -515.89649 0 536600 -515.89649 -515.89649 -0.28243288 -0.84514143 0.4295478 -0.43170502 -515.89649 0 536700 -515.89649 -515.89649 0.006846358 -0.0055936897 0.019525387 0.0066073768 -515.89649 0 536777 -515.89649 -515.89649 3.5609028e-05 7.0427569e-05 1.4495489e-06 3.4949965e-05 -515.89649 0 Loop time of 0.490482 on 1 procs for 458 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 = -515.895824065 -515.896489516 -515.896489516 Force two-norm initial, final = 0.462179 7.17519e-08 Force max component initial, final = 0.348962 5.57389e-08 Final line search alpha, max atom move = 1 5.57389e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 84.17 Neigh | 0.017891 | 0.017891 | 0.017891 | 0.0 | 3.65 Comm | 0.014487 | 0.014487 | 0.014487 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.04463 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 536777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536777 -515.83406 -515.83406 271.58288 345.59308 -34.458774 503.61433 -515.83406 0 536800 -515.83554 -515.83554 -30.493082 -14.925884 -3.8916351 -72.661727 -515.83554 0 536900 -515.83567 -515.83567 -1.9549302 7.522221 -5.5411201 -7.8458915 -515.83567 0 537000 -515.83567 -515.83567 -2.361798 -3.3748922 -5.2241358 1.5136339 -515.83567 0 537100 -515.83567 -515.83567 -0.88029997 -2.7919336 1.3795083 -1.2284746 -515.83567 0 537200 -515.83567 -515.83567 0.35189092 -0.36822345 0.85803989 0.56585632 -515.83567 0 537300 -515.83567 -515.83567 0.49907121 0.79851386 0.273642 0.42505777 -515.83567 0 537400 -515.83567 -515.83567 0.059889366 0.019569955 0.056091003 0.10400714 -515.83567 0 537500 -515.83567 -515.83567 -0.013727466 -0.10430577 0.089906127 -0.026782759 -515.83567 0 537600 -515.83567 -515.83567 -1.6896281e-05 -1.4869791e-05 -1.5692148e-05 -2.0126905e-05 -515.83567 0 537700 -515.83567 -515.83567 -9.1019093e-09 -1.0346582e-08 -9.6514591e-09 -7.3076868e-09 -515.83567 0 537710 -515.83567 -515.83567 3.9001524e-08 7.8385362e-08 -5.899881e-08 9.761802e-08 -515.83567 0 Loop time of 1.02966 on 1 procs for 933 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 = -515.834063008 -515.835671438 -515.835671438 Force two-norm initial, final = 0.51926 1.10583e-10 Force max component initial, final = 0.398637 7.72731e-11 Final line search alpha, max atom move = 1 7.72731e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85686 | 0.85686 | 0.85686 | 0.0 | 83.22 Neigh | 0.046695 | 0.046695 | 0.046695 | 0.0 | 4.53 Comm | 0.030681 | 0.030681 | 0.030681 | 0.0 | 2.98 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.10 Other | | 0.09422 | | | 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: 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 = 96 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 : 537710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537710 -515.74811 -515.74811 274.5388 178.65953 -28.952978 673.90985 -515.74811 0 537800 -515.75079 -515.75079 3.6903847 2.7369564 8.9177138 -0.58351613 -515.75079 0 537900 -515.75081 -515.75081 2.2050326 5.2990091 -0.95610408 2.2721927 -515.75081 0 538000 -515.75081 -515.75081 0.49091813 0.11369129 1.3332292 0.025833914 -515.75081 0 538100 -515.75081 -515.75081 0.14446163 0.080280448 -0.0089700312 0.36207447 -515.75081 0 538200 -515.75081 -515.75081 0.19729903 0.17974115 0.33885813 0.073297805 -515.75081 0 538280 -515.75081 -515.75081 -0.058701296 -0.01403124 -0.069589101 -0.092483546 -515.75081 0 Loop time of 0.654525 on 1 procs for 570 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 = -515.74810789 -515.750813819 -515.750813819 Force two-norm initial, final = 0.604155 9.3078e-05 Force max component initial, final = 0.533556 7.32206e-05 Final line search alpha, max atom move = 1 7.32206e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52183 | 0.52183 | 0.52183 | 0.0 | 79.73 Neigh | 0.051008 | 0.051008 | 0.051008 | 0.0 | 7.79 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05584 | | | 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: 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 = 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 : 538280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538280 -515.64255 -515.64255 334.89259 102.23964 24.903707 877.53441 -515.64255 0 538300 -515.64622 -515.64622 35.066667 -7.8308058 49.671832 63.358974 -515.64622 0 538400 -515.64681 -515.64681 -2.935093 -8.6414127 -1.8688437 1.7049775 -515.64681 0 538500 -515.64681 -515.64681 -1.3626096 0.60169726 -0.99679171 -3.6927343 -515.64681 0 538600 -515.64681 -515.64681 0.10735841 0.029059599 0.060504854 0.23251078 -515.64681 0 538681 -515.64681 -515.64681 -0.0027695428 0.05464945 -0.040193811 -0.022764267 -515.64681 0 Loop time of 0.47993 on 1 procs for 401 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 = -515.642551404 -515.646807459 -515.646807459 Force two-norm initial, final = 0.761678 5.86496e-05 Force max component initial, final = 0.694939 4.32941e-05 Final line search alpha, max atom move = 1 4.32941e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40548 | 0.40548 | 0.40548 | 0.0 | 84.49 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 4.40 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 2.77 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.03954 | | | 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: 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 = 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 : 538681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538681 -515.52674 -515.52674 397.79681 74.665387 76.376143 1042.3489 -515.52674 0 538700 -515.53164 -515.53164 -22.825124 -9.8533432 -22.360606 -36.261424 -515.53164 0 538800 -515.53241 -515.53241 -2.3258211 -3.2448972 -2.9458533 -0.78671282 -515.53241 0 538900 -515.53241 -515.53241 -0.37609416 -1.1327331 -0.5432987 0.54774936 -515.53241 0 539000 -515.53241 -515.53241 0.099238305 0.114141 0.10406767 0.079506252 -515.53241 0 539014 -515.53241 -515.53241 0.074647503 0.068180756 0.063949582 0.091812169 -515.53241 0 Loop time of 0.37589 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.526740742 -515.532412863 -515.532412863 Force two-norm initial, final = 0.897252 0.000125939 Force max component initial, final = 0.82572 7.27287e-05 Final line search alpha, max atom move = 1 7.27287e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30081 | 0.30081 | 0.30081 | 0.0 | 80.03 Neigh | 0.030148 | 0.030148 | 0.030148 | 0.0 | 8.02 Comm | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.10 Other | | 0.03257 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 539014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539014 -515.40803 -515.40803 336.49392 -93.938925 27.069803 1076.3509 -515.40803 0 539100 -515.41383 -515.41383 1.9408487 -5.6599622 7.7383989 3.7441094 -515.41383 0 539200 -515.41386 -515.41386 2.5158724 -2.4028408 7.2305356 2.7199223 -515.41386 0 539300 -515.41386 -515.41386 1.1971446 2.4707146 1.7523316 -0.63161252 -515.41386 0 539400 -515.41386 -515.41386 -0.17902717 -0.12098602 -0.17800535 -0.23809013 -515.41386 0 539500 -515.41386 -515.41386 -0.053711344 -0.082781497 -0.1472862 0.068933662 -515.41386 0 539572 -515.41386 -515.41386 -0.0072940139 -0.023209376 -0.0074273352 0.008754669 -515.41386 0 Loop time of 0.610668 on 1 procs for 558 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 = -515.408032526 -515.413864433 -515.413864433 Force two-norm initial, final = 0.922456 2.0584e-05 Force max component initial, final = 0.852987 1.84019e-05 Final line search alpha, max atom move = 1 1.84019e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5107 | 0.5107 | 0.5107 | 0.0 | 83.63 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 5.10 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.0504 | | | 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: 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 = 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 : 539572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539572 -515.2879 -515.2879 264.41041 -245.73924 -18.674978 1057.6455 -515.2879 0 539600 -515.29301 -515.29301 -156.98555 28.198062 -237.54399 -261.61073 -515.29301 0 539700 -515.29344 -515.29344 3.7201116 17.423927 17.48425 -23.747842 -515.29344 0 539800 -515.29346 -515.29346 0.23256264 -0.35938318 -2.158738 3.2158091 -515.29346 0 539900 -515.29346 -515.29346 -0.18670276 -0.85633181 0.27829864 0.017924885 -515.29346 0 540000 -515.29346 -515.29346 -0.031652566 -0.044760919 -0.060026516 0.0098297358 -515.29346 0 540050 -515.29346 -515.29346 -0.00014276946 -0.011629147 0.0088013209 0.0023995174 -515.29346 0 Loop time of 0.515801 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 = -515.287903238 -515.293456428 -515.293456428 Force two-norm initial, final = 0.92165 1.2763e-05 Force max component initial, final = 0.838464 9.22375e-06 Final line search alpha, max atom move = 1 9.22375e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41247 | 0.41247 | 0.41247 | 0.0 | 79.97 Neigh | 0.044101 | 0.044101 | 0.044101 | 0.0 | 8.55 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 3.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04252 | | | 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 = 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 : 540050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540050 -515.269 -515.269 144.99157 32.837903 25.697276 376.43954 -515.269 0 540100 -515.26938 -515.26938 -8.6341529 21.197116 -34.256199 -12.843376 -515.26938 0 540200 -515.2694 -515.2694 3.7353808 3.2869706 1.522635 6.3965369 -515.2694 0 540300 -515.2694 -515.2694 -0.29314328 -0.51348571 1.0509031 -1.4168472 -515.2694 0 540400 -515.2694 -515.2694 -0.14324682 0.11074062 0.21346163 -0.75394272 -515.2694 0 540494 -515.2694 -515.2694 0.0080322689 0.0093042103 0.0081739269 0.0066186695 -515.2694 0 Loop time of 0.451839 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268995161 -515.26939651 -515.26939651 Force two-norm initial, final = 0.308483 1.38861e-05 Force max component initial, final = 0.298527 7.37965e-06 Final line search alpha, max atom move = 1 7.37965e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3768 | 0.3768 | 0.3768 | 0.0 | 83.39 Neigh | 0.020895 | 0.020895 | 0.020895 | 0.0 | 4.62 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 3.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.10 Other | | 0.03993 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 540494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540494 -515.14635 -515.14635 309.11872 -197.0595 39.110205 1085.3055 -515.14635 0 540500 -515.15002 -515.15002 11.754887 28.309798 69.33159 -62.376728 -515.15002 0 540600 -515.15213 -515.15213 1.6358549 12.123285 -20.363721 13.148 -515.15213 0 540700 -515.15216 -515.15216 0.17464515 -0.17805145 0.15782186 0.54416505 -515.15216 0 540800 -515.15216 -515.15216 -0.46584547 -0.83598036 -0.35539482 -0.20616123 -515.15216 0 540900 -515.15216 -515.15216 -0.16493077 -0.097779304 0.36367876 -0.76069177 -515.15216 0 540918 -515.15216 -515.15216 -0.020343806 0.0044550971 0.034849343 -0.10033586 -515.15216 0 Loop time of 0.46135 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 = -515.146345763 -515.152163744 -515.152163744 Force two-norm initial, final = 0.933598 9.28328e-05 Force max component initial, final = 0.860797 7.95728e-05 Final line search alpha, max atom move = 1 7.95728e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34891 | 0.34891 | 0.34891 | 0.0 | 75.63 Neigh | 0.059957 | 0.059957 | 0.059957 | 0.0 | 13.00 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 3.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.03642 | | | 7.90 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540918 -515.04023 -515.04023 351.94011 -94.390968 85.284287 1064.927 -515.04023 0 541000 -515.04567 -515.04567 96.101783 177.32178 23.471551 87.512014 -515.04567 0 541100 -515.04577 -515.04577 1.8342521 1.9823046 3.6613525 -0.14090087 -515.04577 0 541200 -515.04577 -515.04577 0.86564222 0.71804447 1.2034757 0.67540655 -515.04577 0 541300 -515.04577 -515.04577 0.18867509 0.87102149 0.25315188 -0.55814809 -515.04577 0 541400 -515.04577 -515.04577 0.041921174 -0.098150117 -0.099505784 0.32341942 -515.04577 0 541500 -515.04577 -515.04577 0.008881337 0.054697032 -0.04740678 0.019353758 -515.04577 0 541600 -515.04577 -515.04577 0.0001271433 0.00018139331 0.00020018224 -1.4563915e-07 -515.04577 0 541700 -515.04577 -515.04577 2.2112267e-08 1.5478286e-08 -4.7577077e-09 5.5616221e-08 -515.04577 0 541704 -515.04577 -515.04577 -2.9106017e-08 -2.1452808e-07 1.1030267e-07 1.6907358e-08 -515.04577 0 Loop time of 0.755406 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040234472 -515.045768987 -515.045768987 Force two-norm initial, final = 0.903801 2.02845e-10 Force max component initial, final = 0.844975 1.70312e-10 Final line search alpha, max atom move = 1 1.70312e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62902 | 0.62902 | 0.62902 | 0.0 | 83.27 Neigh | 0.037843 | 0.037843 | 0.037843 | 0.0 | 5.01 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 3.11 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06415 | | | 8.49 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: 19510 ave 19510 max 19510 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 = 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 : 541704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541704 -514.95096 -514.95096 419.03247 81.289873 132.37759 1043.43 -514.95096 0 541800 -514.95611 -514.95611 -19.74088 -29.922113 16.39482 -45.695346 -514.95611 0 541900 -514.95622 -514.95622 1.2976832 1.9808213 1.5989149 0.31331346 -514.95622 0 542000 -514.95622 -514.95622 3.3341039 0.97087845 3.3536415 5.6777917 -514.95622 0 542100 -514.95622 -514.95622 0.8295359 2.1553572 -0.024908199 0.35815872 -514.95622 0 542200 -514.95623 -514.95623 0.034553529 0.059732928 0.15617313 -0.11224547 -514.95623 0 542300 -514.95623 -514.95623 0.0023136397 0.0027259404 0.0020021905 0.0022127881 -514.95623 0 542400 -514.95623 -514.95623 -0.00050469762 -0.00037289393 -0.00068101014 -0.00046018877 -514.95623 0 542439 -514.95623 -514.95623 -1.0916664e-06 -5.4363408e-06 6.9043748e-05 -6.6882406e-05 -514.95623 0 Loop time of 0.670982 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950963055 -514.956225038 -514.956225038 Force two-norm initial, final = 0.883132 8.22595e-08 Force max component initial, final = 0.828297 5.4836e-08 Final line search alpha, max atom move = 1 5.4836e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53889 | 0.53889 | 0.53889 | 0.0 | 80.31 Neigh | 0.056453 | 0.056453 | 0.056453 | 0.0 | 8.41 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.21 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.11 Other | | 0.05326 | | | 7.94 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: 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 = 133 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 : 542439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542439 -514.88437 -514.88437 493.65988 298.75368 164.64012 1017.5858 -514.88437 0 542500 -514.88919 -514.88919 1.9774156 -6.7981696 0.076086706 12.65433 -514.88919 0 542600 -514.88932 -514.88932 -9.1089937 -7.4892745 -13.782519 -6.0551876 -514.88932 0 542700 -514.88933 -514.88933 4.7665514 0.16212295 2.3311992 11.806332 -514.88933 0 542800 -514.88933 -514.88933 0.097898775 -1.007956 0.87647464 0.42517765 -514.88933 0 542900 -514.88933 -514.88933 0.017103492 -0.047180007 0.028854299 0.069636184 -514.88933 0 543000 -514.88933 -514.88933 -0.00026342905 0.016171412 0.01100965 -0.027971349 -514.88933 0 543100 -514.88933 -514.88933 0.061880313 0.060030173 0.021968317 0.10364245 -514.88933 0 543200 -514.88933 -514.88933 -0.0021857656 -0.0077172532 0.0015022622 -0.00034230583 -514.88933 0 543300 -514.88933 -514.88933 -1.2196349e-05 -1.0034491e-05 3.4701847e-05 -6.1256401e-05 -514.88933 0 543351 -514.88933 -514.88933 -6.0977181e-07 -2.6638471e-07 -1.0162966e-06 -5.4663415e-07 -514.88933 0 Loop time of 0.794549 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884373372 -514.889327949 -514.889327949 Force two-norm initial, final = 0.888807 9.54214e-10 Force max component initial, final = 0.808213 8.07685e-10 Final line search alpha, max atom move = 1 8.07685e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67148 | 0.67148 | 0.67148 | 0.0 | 84.51 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 4.01 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 3.01 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.11 Other | | 0.06632 | | | 8.35 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: 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 = 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 : 543351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543351 -514.84356 -514.84356 462.44155 326.5948 156.27577 904.45407 -514.84356 0 543400 -514.84696 -514.84696 -72.151028 -35.675715 -211.75717 30.979796 -514.84696 0 543500 -514.84726 -514.84726 -4.284996 0.035925067 -4.2020545 -8.6888584 -514.84726 0 543600 -514.84726 -514.84726 -0.40437526 -3.4515266 0.022531107 2.2158697 -514.84726 0 543700 -514.84726 -514.84726 -0.38476556 0.78486174 -1.7714315 -0.1677269 -514.84726 0 543800 -514.84726 -514.84726 0.018551969 0.037335339 0.016715948 0.0016046201 -514.84726 0 543812 -514.84726 -514.84726 -0.00029425437 0.0073098729 -0.0021976906 -0.0059949455 -514.84726 0 Loop time of 0.42987 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.843564716 -514.847264702 -514.847264702 Force two-norm initial, final = 0.799926 1.09212e-05 Force max component initial, final = 0.7188 5.81221e-06 Final line search alpha, max atom move = 1 5.81221e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34831 | 0.34831 | 0.34831 | 0.0 | 81.03 Neigh | 0.032848 | 0.032848 | 0.032848 | 0.0 | 7.64 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 3.15 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.10 Other | | 0.03467 | | | 8.06 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: 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 = 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 : 543812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543812 -514.82162 -514.82162 251.21872 36.462326 85.261637 631.93219 -514.82162 0 543900 -514.82318 -514.82318 2.7551181 2.8064396 -24.299353 29.758268 -514.82318 0 544000 -514.82319 -514.82319 0.62406492 -4.3209956 0.97973406 5.2134563 -514.82319 0 544100 -514.8232 -514.8232 0.98101315 0.37182421 0.66727144 1.9039438 -514.8232 0 544200 -514.8232 -514.8232 0.056531793 -0.21632754 0.092101432 0.29382149 -514.8232 0 544300 -514.8232 -514.8232 -0.059640185 -0.068750352 0.16524947 -0.27541968 -514.8232 0 544308 -514.8232 -514.8232 0.065282966 0.074262282 0.044877298 0.076709319 -514.8232 0 Loop time of 0.438252 on 1 procs for 496 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 = -514.821618589 -514.823195737 -514.823195737 Force two-norm initial, final = 0.522304 0.00010133 Force max component initial, final = 0.5025 6.09962e-05 Final line search alpha, max atom move = 1 6.09962e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35807 | 0.35807 | 0.35807 | 0.0 | 81.70 Neigh | 0.03122 | 0.03122 | 0.03122 | 0.0 | 7.12 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 3.12 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03477 | | | 7.93 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 = 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 : 544308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544308 -514.81059 -514.81059 130.03143 3.6625274 13.118062 373.3137 -514.81059 0 544400 -514.81106 -514.81106 -2.7381186 0.76204818 -4.4614912 -4.5149127 -514.81106 0 544500 -514.81106 -514.81106 1.5359523 0.41824083 2.1428613 2.0467548 -514.81106 0 544600 -514.81107 -514.81107 0.9586889 0.76405698 1.0194618 1.0925479 -514.81107 0 544700 -514.81107 -514.81107 -1.0244335 -0.087400145 -0.54759696 -2.4383033 -514.81107 0 544800 -514.81107 -514.81107 -0.28634737 -0.052190984 -0.23823645 -0.56861469 -514.81107 0 544900 -514.81107 -514.81107 -0.14842359 -0.0062231737 -0.2827782 -0.15626939 -514.81107 0 545000 -514.81107 -514.81107 -0.11497001 -0.08303694 -0.0072313068 -0.25464178 -514.81107 0 545100 -514.81107 -514.81107 -0.048405061 0.0095817286 -0.092177895 -0.062619018 -514.81107 0 545200 -514.81107 -514.81107 0.00086247536 0.0020862986 0.00015430529 0.0003468222 -514.81107 0 545275 -514.81107 -514.81107 4.3040592e-05 0.00018925881 1.9678633e-05 -7.9815664e-05 -514.81107 0 Loop time of 0.830909 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.810585102 -514.81106616 -514.81106616 Force two-norm initial, final = 0.304158 2.08192e-07 Force max component initial, final = 0.29695 1.50573e-07 Final line search alpha, max atom move = 1 1.50573e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71824 | 0.71824 | 0.71824 | 0.0 | 86.44 Neigh | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.11 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 2.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.07014 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 545275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545275 -514.80903 -514.80903 27.267454 12.751549 -7.2319545 76.282769 -514.80903 0 545300 -514.80904 -514.80904 0.75418042 -2.002984 5.586335 -1.3208097 -514.80904 0 545400 -514.80904 -514.80904 -0.35964341 1.0684678 0.2856242 -2.4330222 -514.80904 0 545500 -514.80904 -514.80904 -0.21194931 -0.63141281 0.031555274 -0.035990411 -514.80904 0 545600 -514.80904 -514.80904 -0.19555982 -0.48554446 0.18395813 -0.28509313 -514.80904 0 545690 -514.80904 -514.80904 0.054864599 0.070398341 0.082719319 0.011476138 -514.80904 0 Loop time of 0.361772 on 1 procs for 415 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 = -514.809025033 -514.809044947 -514.809044947 Force two-norm initial, final = 0.0633301 8.71676e-05 Force max component initial, final = 0.060689 6.58125e-05 Final line search alpha, max atom move = 1 6.58125e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31645 | 0.31645 | 0.31645 | 0.0 | 87.47 Neigh | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 1.15 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 2.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.11 Other | | 0.03058 | | | 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: 19518 ave 19518 max 19518 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 : 545690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545690 -514.81625 -514.81625 -75.090725 17.975621 -18.09554 -225.15226 -514.81625 0 545700 -514.81634 -514.81634 -20.322304 -80.569695 7.1144037 12.488379 -514.81634 0 545800 -514.8164 -514.8164 -3.4865878 -2.7770604 -4.7947009 -2.8880021 -514.8164 0 545900 -514.8164 -514.8164 -0.0086202194 -0.15112391 0.19613367 -0.070870412 -514.8164 0 545943 -514.8164 -514.8164 -0.03089093 -0.041426059 -0.11701151 0.065764774 -514.8164 0 Loop time of 0.232238 on 1 procs for 253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816252474 -514.81640171 -514.81640171 Force two-norm initial, final = 0.183793 0.000113623 Force max component initial, final = 0.179133 9.30867e-05 Final line search alpha, max atom move = 1 9.30867e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1931 | 0.1931 | 0.1931 | 0.0 | 83.15 Neigh | 0.012563 | 0.012563 | 0.012563 | 0.0 | 5.41 Comm | 0.0069656 | 0.0069656 | 0.0069656 | 0.0 | 3.00 Output | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.02 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.10 Other | | 0.01933 | | | 8.32 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 545943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545943 -514.83253 -514.83253 -174.28192 18.317486 -51.603912 -489.55934 -514.83253 0 546000 -514.83327 -514.83327 -112.33507 -98.573001 -124.26267 -114.16953 -514.83327 0 546100 -514.83332 -514.83332 0.57278283 0.4153599 -2.8566429 4.1596315 -514.83332 0 546200 -514.83332 -514.83332 0.011676062 -0.14974354 0.044059352 0.14071238 -514.83332 0 546300 -514.83332 -514.83332 -0.00035800012 -0.0090646999 -0.010267978 0.018258677 -514.83332 0 546309 -514.83332 -514.83332 -0.0001984463 -0.0015402469 0.0011866125 -0.0002417045 -514.83332 0 Loop time of 0.331707 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.832533783 -514.833324637 -514.833324637 Force two-norm initial, final = 0.400825 3.79516e-06 Force max component initial, final = 0.389462 1.22501e-06 Final line search alpha, max atom move = 1 1.22501e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27653 | 0.27653 | 0.27653 | 0.0 | 83.37 Neigh | 0.018048 | 0.018048 | 0.018048 | 0.0 | 5.44 Comm | 0.0099308 | 0.0099308 | 0.0099308 | 0.0 | 2.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.10 Other | | 0.02679 | | | 8.08 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 = 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 : 546309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546309 -514.8599 -514.8599 -333.08103 -99.327666 -129.93571 -769.97971 -514.8599 0 546400 -514.86213 -514.86213 66.929035 49.613669 82.011722 69.161713 -514.86213 0 546500 -514.8622 -514.8622 -8.7266541 -10.478332 6.1848087 -21.886439 -514.8622 0 546600 -514.86221 -514.86221 0.59933374 0.36090937 0.20708381 1.230008 -514.86221 0 546700 -514.86221 -514.86221 -0.0091726376 0.083785205 -0.02732476 -0.083978358 -514.86221 0 546705 -514.86221 -514.86221 0.03782935 0.027061358 0.034249009 0.052177684 -514.86221 0 Loop time of 0.392408 on 1 procs for 396 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 = -514.85989868 -514.86221179 -514.86221179 Force two-norm initial, final = 0.642475 8.29197e-05 Force max component initial, final = 0.612414 4.15e-05 Final line search alpha, max atom move = 1 4.15e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29563 | 0.29563 | 0.29563 | 0.0 | 75.34 Neigh | 0.052033 | 0.052033 | 0.052033 | 0.0 | 13.26 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.35 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.09 Other | | 0.03119 | | | 7.95 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546705 -514.9066 -514.9066 -552.59115 -377.37448 -191.73701 -1088.662 -514.9066 0 546800 -514.9116 -514.9116 -12.483349 0.041447656 -32.314721 -5.1767742 -514.9116 0 546900 -514.91175 -514.91175 -4.7106495 -6.2968703 -4.2532042 -3.5818741 -514.91175 0 547000 -514.91175 -514.91175 1.2008015 2.0340783 0.23174363 1.3365825 -514.91175 0 547100 -514.91175 -514.91175 0.019849477 0.075122116 0.12814025 -0.14371393 -514.91175 0 547200 -514.91175 -514.91175 0.013302917 0.014354152 0.019973758 0.0055808414 -514.91175 0 547296 -514.91175 -514.91175 0.00097998353 0.0012580203 0.0012617064 0.00042022386 -514.91175 0 Loop time of 0.578601 on 1 procs for 591 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 = -514.906597781 -514.911751307 -514.911751307 Force two-norm initial, final = 0.954332 1.96156e-06 Force max component initial, final = 0.865516 1.00242e-06 Final line search alpha, max atom move = 1 1.00242e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4693 | 0.4693 | 0.4693 | 0.0 | 81.11 Neigh | 0.043126 | 0.043126 | 0.043126 | 0.0 | 7.45 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 3.13 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.04742 | | | 8.20 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 = 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 : 547296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547296 -514.98011 -514.98011 -574.79786 -284.89927 -195.04295 -1244.4514 -514.98011 0 547300 -514.98255 -514.98255 -1305.963 -1440.2617 -1873.5045 -604.12262 -514.98255 0 547400 -514.9866 -514.9866 2.8858362 -17.444571 49.6247 -23.522621 -514.9866 0 547500 -514.9867 -514.9867 -0.77191167 -0.1707731 -1.9694299 -0.17553205 -514.9867 0 547600 -514.98671 -514.98671 -0.49352135 6.3755411 -1.5831504 -6.2729548 -514.98671 0 547700 -514.98671 -514.98671 0.12140531 0.031917583 0.2635427 0.068755633 -514.98671 0 547740 -514.98671 -514.98671 0.0054233278 0.040220815 -0.0081357563 -0.015815075 -514.98671 0 Loop time of 0.435637 on 1 procs for 444 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 = -514.980111374 -514.986707058 -514.986707058 Force two-norm initial, final = 1.05971 3.99917e-05 Force max component initial, final = 0.988701 3.19332e-05 Final line search alpha, max atom move = 1 3.19332e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33305 | 0.33305 | 0.33305 | 0.0 | 76.45 Neigh | 0.055042 | 0.055042 | 0.055042 | 0.0 | 12.63 Comm | 0.014537 | 0.014537 | 0.014537 | 0.0 | 3.34 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03254 | | | 7.47 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 = 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 : 547740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547740 -515.07627 -515.07627 -516.56305 -78.41418 -157.91238 -1313.3626 -515.07627 0 547800 -515.08308 -515.08308 9.7958414 5.4445014 3.2020434 20.74098 -515.08308 0 547900 -515.08325 -515.08325 -0.60644632 -18.925186 -1.1656382 18.271485 -515.08325 0 548000 -515.08325 -515.08325 3.8588899 6.5830553 -0.50284497 5.4964594 -515.08325 0 548100 -515.08325 -515.08325 -0.31821755 0.3543027 -5.7889294 4.479974 -515.08325 0 548200 -515.08325 -515.08325 -0.0021310224 -0.019564719 0.017447803 -0.0042761511 -515.08325 0 548300 -515.08325 -515.08325 -0.00068350331 -0.0042859059 0.0029990508 -0.00076365473 -515.08325 0 548345 -515.08325 -515.08325 5.5204912e-05 -0.00029908683 -0.00025258877 0.00071729034 -515.08325 0 Loop time of 0.639744 on 1 procs for 605 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 = -515.076273743 -515.083253373 -515.083253373 Force two-norm initial, final = 1.09238 7.35571e-07 Force max component initial, final = 1.04273 5.69502e-07 Final line search alpha, max atom move = 1 5.69502e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51413 | 0.51413 | 0.51413 | 0.0 | 80.36 Neigh | 0.053444 | 0.053444 | 0.053444 | 0.0 | 8.35 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 3.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.11 Other | | 0.05105 | | | 7.98 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 = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548345 -515.18808 -515.18808 -467.46561 67.657375 -106.73935 -1363.3149 -515.18808 0 548400 -515.19502 -515.19502 -21.402913 7.3022525 -56.337855 -15.173137 -515.19502 0 548500 -515.19532 -515.19532 -2.8794527 6.0759818 -0.85324206 -13.861098 -515.19532 0 548600 -515.19532 -515.19532 -0.72295376 -3.0558252 5.4446108 -4.557647 -515.19532 0 548700 -515.19532 -515.19532 -0.29393798 -0.15374299 0.095198789 -0.82326975 -515.19532 0 548800 -515.19532 -515.19532 0.044577922 0.19683977 -0.18677521 0.1236692 -515.19532 0 548900 -515.19532 -515.19532 -0.004104863 -0.0047960386 -0.0033952756 -0.0041232749 -515.19532 0 549000 -515.19532 -515.19532 -1.4317309e-06 0.0020338122 -0.0011373487 -0.00090075876 -515.19532 0 549010 -515.19532 -515.19532 -0.00026277835 -2.0236994e-05 -0.00032360629 -0.00044449177 -515.19532 0 Loop time of 0.700996 on 1 procs for 665 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 = -515.188078956 -515.195324052 -515.195324052 Force two-norm initial, final = 1.13216 5.00709e-07 Force max component initial, final = 1.08174 3.52719e-07 Final line search alpha, max atom move = 1 3.52719e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55986 | 0.55986 | 0.55986 | 0.0 | 79.87 Neigh | 0.060314 | 0.060314 | 0.060314 | 0.0 | 8.60 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 3.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.05807 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 549010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549010 -515.30918 -515.30918 -440.34537 141.03017 -63.372147 -1398.6941 -515.30918 0 549100 -515.31662 -515.31662 -8.0318057 -3.1481902 -15.150328 -5.7968993 -515.31662 0 549200 -515.31666 -515.31666 1.3594656 -3.7314602 2.3914828 5.4183742 -515.31666 0 549300 -515.31666 -515.31666 -0.031265524 0.23651521 -0.40729693 0.076985153 -515.31666 0 549400 -515.31666 -515.31666 -0.0027014127 -0.0027893474 -0.0029930276 -0.0023218632 -515.31666 0 549500 -515.31666 -515.31666 1.4784645e-06 -4.8424226e-05 5.4252056e-05 -1.3924365e-06 -515.31666 0 549535 -515.31666 -515.31666 1.2723023e-06 -1.3017668e-07 3.8395388e-07 3.5631296e-06 -515.31666 0 Loop time of 0.582203 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 = -515.30917978 -515.316664179 -515.316664179 Force two-norm initial, final = 1.16625 5.14288e-09 Force max component initial, final = 1.10924 2.82611e-09 Final line search alpha, max atom move = 1 2.82611e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47565 | 0.47565 | 0.47565 | 0.0 | 81.70 Neigh | 0.037405 | 0.037405 | 0.037405 | 0.0 | 6.42 Comm | 0.018246 | 0.018246 | 0.018246 | 0.0 | 3.13 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.10 Other | | 0.0502 | | | 8.62 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 549535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549535 -515.4334 -515.4334 -444.8445 148.13116 -59.470159 -1423.1945 -515.4334 0 549600 -515.44106 -515.44106 26.807378 18.969361 52.191372 9.2614012 -515.44106 0 549700 -515.44121 -515.44121 -2.5734204 -2.6892911 1.0588455 -6.0898156 -515.44121 0 549800 -515.44121 -515.44121 -0.60048355 1.5492806 -3.2660727 -0.084658584 -515.44121 0 549900 -515.44121 -515.44121 0.019869595 0.12964519 -0.025515607 -0.044520797 -515.44121 0 550000 -515.44121 -515.44121 -0.0020820766 -0.075621086 -0.03040912 0.099783976 -515.44121 0 550030 -515.44121 -515.44121 -0.0051134797 -0.0082461666 0.0011454188 -0.0082396911 -515.44121 0 Loop time of 0.506577 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.433402748 -515.441214643 -515.441214643 Force two-norm initial, final = 1.18883 1.3945e-05 Force max component initial, final = 1.12815 6.53238e-06 Final line search alpha, max atom move = 1 6.53238e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41432 | 0.41432 | 0.41432 | 0.0 | 81.79 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 6.55 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 3.11 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.04269 | | | 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: 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 : 550030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550030 -515.55744 -515.55744 -622.78438 -69.544017 -107.73351 -1691.0756 -515.55744 0 550100 -515.56756 -515.56756 11.014341 0.79621444 5.8074835 26.439325 -515.56756 0 550200 -515.56802 -515.56802 -0.54962182 -5.2530459 10.586052 -6.981872 -515.56802 0 550300 -515.56803 -515.56803 0.47102306 0.59161743 0.65315631 0.16829544 -515.56803 0 550400 -515.56803 -515.56803 -0.11356415 0.22981769 -0.46431807 -0.10619207 -515.56803 0 550500 -515.56803 -515.56803 -0.013856422 0.066340343 -0.047184989 -0.060724621 -515.56803 0 550600 -515.56803 -515.56803 -0.00010095781 -4.8651201e-05 8.6099407e-06 -0.00026283217 -515.56803 0 550649 -515.56803 -515.56803 3.0010576e-05 1.2593392e-05 -8.8938224e-07 7.8327719e-05 -515.56803 0 Loop time of 0.600807 on 1 procs for 619 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 = -515.557442012 -515.56803333 -515.56803333 Force two-norm initial, final = 1.39756 6.57142e-08 Force max component initial, final = 1.33988 6.20678e-08 Final line search alpha, max atom move = 1 6.20678e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48212 | 0.48212 | 0.48212 | 0.0 | 80.24 Neigh | 0.049536 | 0.049536 | 0.049536 | 0.0 | 8.24 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.37 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04816 | | | 8.02 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 124 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 : 550649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550649 -515.68822 -515.68822 -760.30046 -274.87607 -111.47217 -1894.5531 -515.68822 0 550700 -515.69899 -515.69899 -48.099005 -104.40051 31.752862 -71.64937 -515.69899 0 550800 -515.70006 -515.70006 5.6018463 10.144934 4.4558375 2.2047679 -515.70006 0 550900 -515.70006 -515.70006 -3.1088239 -3.0885374 -3.2984655 -2.9394686 -515.70006 0 551000 -515.70006 -515.70006 -1.0996822 -2.4484403 -0.62826734 -0.22233888 -515.70006 0 551100 -515.70006 -515.70006 -0.13404942 -0.76667511 -0.29728901 0.66181586 -515.70006 0 551200 -515.70006 -515.70006 -0.1132536 -0.091057184 -0.21340707 -0.035296544 -515.70006 0 551300 -515.70006 -515.70006 0.11846181 -0.28161226 0.20268678 0.4343109 -515.70006 0 551400 -515.70006 -515.70006 8.1607988e-05 -0.0040941047 0.014326295 -0.0099873667 -515.70006 0 551500 -515.70006 -515.70006 0.00016319037 9.5024161e-05 0.00023328641 0.00016126054 -515.70006 0 551541 -515.70006 -515.70006 -0.00012012848 -0.00016002182 -0.00013673373 -6.3629881e-05 -515.70006 0 Loop time of 0.89665 on 1 procs for 892 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 = -515.68821834 -515.700064349 -515.700064349 Force two-norm initial, final = 1.57067 1.74731e-07 Force max component initial, final = 1.50013 1.26605e-07 Final line search alpha, max atom move = 1 1.26605e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74405 | 0.74405 | 0.74405 | 0.0 | 82.98 Neigh | 0.045774 | 0.045774 | 0.045774 | 0.0 | 5.10 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 3.11 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.07788 | | | 8.69 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 = 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 : 551541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551541 -515.81796 -515.81796 -687.20826 -332.07487 -38.710187 -1690.8397 -515.81796 0 551600 -515.82623 -515.82623 -44.102641 6.6916224 -60.327663 -78.671881 -515.82623 0 551700 -515.82653 -515.82653 -2.1990918 -1.4572081 -2.1757944 -2.964273 -515.82653 0 551800 -515.82653 -515.82653 -4.6803602 -1.7724708 -2.6553112 -9.6132986 -515.82653 0 551900 -515.82653 -515.82653 0.11545972 -0.89976546 1.4527067 -0.2065621 -515.82653 0 552000 -515.82653 -515.82653 0.00057080468 0.0092713618 -0.0020182161 -0.0055407317 -515.82653 0 552092 -515.82653 -515.82653 -7.9766672e-06 0.00010165748 -0.00012159533 -3.992148e-06 -515.82653 0 Loop time of 0.557228 on 1 procs for 551 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817961178 -515.826531569 -515.826531569 Force two-norm initial, final = 1.41223 1.26241e-07 Force max component initial, final = 1.3379 9.61589e-08 Final line search alpha, max atom move = 1 9.61589e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45601 | 0.45601 | 0.45601 | 0.0 | 81.84 Neigh | 0.036313 | 0.036313 | 0.036313 | 0.0 | 6.52 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 3.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.04647 | | | 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: 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 : 552092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552092 -515.92943 -515.92943 -594.78261 -458.28358 20.056209 -1346.1205 -515.92943 0 552100 -515.93285 -515.93285 7.0808087 -199.08198 288.51703 -68.192626 -515.93285 0 552200 -515.93483 -515.93483 29.991124 8.8797435 57.926723 23.166907 -515.93483 0 552300 -515.93485 -515.93485 -1.6005812 -4.2820911 0.40470772 -0.92436023 -515.93485 0 552400 -515.93485 -515.93485 -0.0259196 -0.41184453 0.45828877 -0.12420305 -515.93485 0 552500 -515.93485 -515.93485 -0.0056691961 0.012110725 -0.013205793 -0.01591252 -515.93485 0 552548 -515.93485 -515.93485 -0.0047926475 0.0073397049 -0.014059655 -0.0076579923 -515.93485 0 Loop time of 0.451696 on 1 procs for 456 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 = -515.929429862 -515.934854264 -515.934854264 Force two-norm initial, final = 1.16629 1.46102e-05 Force max component initial, final = 1.06457 1.11134e-05 Final line search alpha, max atom move = 1 1.11134e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36484 | 0.36484 | 0.36484 | 0.0 | 80.77 Neigh | 0.03584 | 0.03584 | 0.03584 | 0.0 | 7.93 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 3.12 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.03628 | | | 8.03 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 = 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 : 552548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552548 -516.01202 -516.01202 -437.15993 -513.97275 139.18825 -936.6953 -516.01202 0 552600 -516.01453 -516.01453 9.2609461 -70.129286 34.13431 63.777814 -516.01453 0 552700 -516.01463 -516.01463 -1.1512648 -0.29828213 -0.9156854 -2.239827 -516.01463 0 552800 -516.01464 -516.01464 0.0040560771 -0.052191061 0.081793983 -0.017434691 -516.01464 0 552900 -516.01464 -516.01464 0.0055831651 0.0038962342 0.022848229 -0.0099949674 -516.01464 0 552937 -516.01464 -516.01464 -6.2358658e-06 -0.00017272137 0.00016782969 -1.3815918e-05 -516.01464 0 Loop time of 0.35275 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012023942 -516.014635395 -516.014635395 Force two-norm initial, final = 0.880324 3.53887e-07 Force max component initial, final = 0.740469 1.36517e-07 Final line search alpha, max atom move = 1 1.36517e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29167 | 0.29167 | 0.29167 | 0.0 | 82.68 Neigh | 0.021392 | 0.021392 | 0.021392 | 0.0 | 6.06 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.08 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.10 Other | | 0.02839 | | | 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: 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 = 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 : 552937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552937 -516.05792 -516.05792 -256.62072 -533.81394 275.73475 -511.78298 -516.05792 0 553000 -516.05871 -516.05871 16.546004 8.0988307 21.46603 20.073153 -516.05871 0 553100 -516.05873 -516.05873 1.8356771 0.27538251 3.9743613 1.2572875 -516.05873 0 553200 -516.05873 -516.05873 0.98902701 1.935295 -0.57144579 1.6032319 -516.05873 0 553300 -516.05873 -516.05873 -0.5235092 -1.1783784 -0.40976043 0.017611226 -516.05873 0 553357 -516.05873 -516.05873 0.031097835 0.023448855 0.035846057 0.033998591 -516.05873 0 Loop time of 0.372018 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.057916863 -516.058729742 -516.058729742 Force two-norm initial, final = 0.635796 4.36246e-05 Force max component initial, final = 0.421869 2.83191e-05 Final line search alpha, max atom move = 1 2.83191e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31282 | 0.31282 | 0.31282 | 0.0 | 84.09 Neigh | 0.017583 | 0.017583 | 0.017583 | 0.0 | 4.73 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 2.96 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.11 Other | | 0.03013 | | | 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: 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 = 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 : 553357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553357 -516.06578 -516.06578 -89.494284 -535.08186 382.57329 -115.97428 -516.06578 0 553400 -516.0659 -516.0659 7.933703 11.51565 3.4247284 8.8607312 -516.0659 0 553500 -516.0659 -516.0659 -0.27962721 -0.18356619 -0.46745529 -0.18786014 -516.0659 0 553600 -516.0659 -516.0659 -0.012882496 -0.24167946 0.38808047 -0.18504849 -516.0659 0 553700 -516.0659 -516.0659 0.039777985 0.018943027 0.080149337 0.02024159 -516.0659 0 553724 -516.0659 -516.0659 -0.0031862342 -0.0031768535 -0.0033709251 -0.0030109241 -516.0659 0 Loop time of 0.333355 on 1 procs for 367 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065779337 -516.065898758 -516.065898758 Force two-norm initial, final = 0.528456 9.44022e-06 Force max component initial, final = 0.422807 2.66289e-06 Final line search alpha, max atom move = 1 2.66289e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2884 | 0.2884 | 0.2884 | 0.0 | 86.51 Neigh | 0.0070388 | 0.0070388 | 0.0070388 | 0.0 | 2.11 Comm | 0.0095227 | 0.0095227 | 0.0095227 | 0.0 | 2.86 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.10 Other | | 0.02799 | | | 8.40 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: 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 : 553724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553724 -516.04054 -516.04054 64.545308 -485.05136 449.68935 228.99793 -516.04054 0 553800 -516.04078 -516.04078 -11.541194 -5.7926839 -21.418622 -7.4122761 -516.04078 0 553900 -516.04078 -516.04078 1.9903253 1.8548442 2.5738385 1.5422933 -516.04078 0 554000 -516.04078 -516.04078 1.2115854 1.9178881 1.205231 0.51163724 -516.04078 0 554100 -516.04078 -516.04078 -0.041499643 -0.077378027 -0.052550389 0.0054294863 -516.04078 0 554200 -516.04078 -516.04078 -0.0011300224 -0.0011664921 -0.0011944574 -0.0010291177 -516.04078 0 554300 -516.04078 -516.04078 -9.8219422e-07 1.1624605e-06 1.2237321e-06 -5.3327753e-06 -516.04078 0 554389 -516.04078 -516.04078 2.1195532e-08 4.8950875e-07 -3.5208521e-08 -3.9071363e-07 -516.04078 0 Loop time of 0.571941 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 = -516.040542139 -516.040784673 -516.040784673 Force two-norm initial, final = 0.556091 5.17878e-10 Force max component initial, final = 0.383254 3.86889e-10 Final line search alpha, max atom move = 1 3.86889e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49655 | 0.49655 | 0.49655 | 0.0 | 86.82 Neigh | 0.0094504 | 0.0094504 | 0.0094504 | 0.0 | 1.65 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.11 Other | | 0.04872 | | | 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: 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 = 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 : 554389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554389 -515.99181 -515.99181 218.19047 -342.50093 481.67988 515.39245 -515.99181 0 554400 -515.99246 -515.99246 -126.42481 -298.74143 -93.921787 13.388796 -515.99246 0 554500 -515.99264 -515.99264 5.5826578 -0.48432656 19.097224 -1.8649243 -515.99264 0 554600 -515.99264 -515.99264 -0.25624504 0.39196859 -0.1089437 -1.05176 -515.99264 0 554700 -515.99264 -515.99264 0.16878682 0.56387944 0.12674655 -0.18426553 -515.99264 0 554800 -515.99264 -515.99264 0.67946699 0.34579503 0.35272143 1.3398845 -515.99264 0 554820 -515.99264 -515.99264 0.024029822 0.01448394 0.064708609 -0.0071030828 -515.99264 0 Loop time of 0.385585 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.991811442 -515.992639678 -515.992639678 Force two-norm initial, final = 0.632475 7.19576e-05 Force max component initial, final = 0.407244 5.11281e-05 Final line search alpha, max atom move = 1 5.11281e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32098 | 0.32098 | 0.32098 | 0.0 | 83.24 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 5.34 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.04 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.10 Other | | 0.03183 | | | 8.26 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 = 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 : 554820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554820 -515.93222 -515.93222 380.00836 -87.021679 485.20574 741.84103 -515.93222 0 554900 -515.9338 -515.9338 -4.9368623 -9.2047527 -3.3511592 -2.2546749 -515.9338 0 555000 -515.93381 -515.93381 -0.39950517 -4.3192944 -2.4090816 5.5298605 -515.93381 0 555100 -515.93381 -515.93381 -0.077381399 0.39407413 -0.071824822 -0.55439351 -515.93381 0 555200 -515.93381 -515.93381 0.077637912 0.31131058 -0.15401023 0.075613388 -515.93381 0 555300 -515.93381 -515.93381 5.660147e-06 -0.00010206386 0.00013166886 -1.262456e-05 -515.93381 0 555400 -515.93381 -515.93381 -1.8803025e-07 -1.7044018e-06 1.3484156e-06 -2.0810452e-07 -515.93381 0 555457 -515.93381 -515.93381 2.7128396e-09 -2.3765452e-09 4.5624428e-10 1.005882e-08 -515.93381 0 Loop time of 0.568287 on 1 procs for 637 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 = -515.932217031 -515.933812726 -515.933812726 Force two-norm initial, final = 0.725917 1.74548e-11 Force max component initial, final = 0.586253 7.94929e-12 Final line search alpha, max atom move = 1 7.94929e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47909 | 0.47909 | 0.47909 | 0.0 | 84.30 Neigh | 0.023579 | 0.023579 | 0.023579 | 0.0 | 4.15 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.10 Other | | 0.0479 | | | 8.43 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 = 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 : 555457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555457 -515.87529 -515.87529 515.823 199.20519 456.81457 891.44926 -515.87529 0 555500 -515.8774 -515.8774 -88.54575 -70.153055 -70.930195 -124.554 -515.8774 0 555600 -515.87753 -515.87753 1.0571192 0.83465869 1.5578379 0.77886084 -515.87753 0 555700 -515.87753 -515.87753 2.3036849 -0.940619 7.4474185 0.40425524 -515.87753 0 555800 -515.87753 -515.87753 -0.01139874 0.016408088 -0.049271378 -0.0013329299 -515.87753 0 555881 -515.87753 -515.87753 0.0002988998 0.00055163965 1.0129682e-06 0.00034404678 -515.87753 0 Loop time of 0.384481 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87528526 -515.877531943 -515.877531943 Force two-norm initial, final = 0.832742 5.88691e-07 Force max component initial, final = 0.704653 4.36183e-07 Final line search alpha, max atom move = 1 4.36183e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31857 | 0.31857 | 0.31857 | 0.0 | 82.86 Neigh | 0.021859 | 0.021859 | 0.021859 | 0.0 | 5.69 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 3.07 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.03175 | | | 8.26 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 = 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 : 555881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555881 -515.83036 -515.83036 494.74166 210.1208 373.31842 900.78577 -515.83036 0 555900 -515.83213 -515.83213 28.947412 0.73475456 68.227648 17.879834 -515.83213 0 556000 -515.83252 -515.83252 -4.4532278 -3.433222 -6.000942 -3.9255195 -515.83252 0 556100 -515.83253 -515.83253 -2.3191036 -5.0045118 1.1146366 -3.0674357 -515.83253 0 556200 -515.83253 -515.83253 -0.13962735 -0.28331857 0.023381973 -0.15894547 -515.83253 0 556300 -515.83253 -515.83253 0.22775762 0.35310274 0.033149259 0.29702088 -515.83253 0 556400 -515.83253 -515.83253 -2.77194e-05 -0.004327729 0.002617342 0.0016272288 -515.83253 0 556500 -515.83253 -515.83253 7.5899919e-05 0.00021256722 7.9875471e-06 7.1449878e-06 -515.83253 0 556600 -515.83253 -515.83253 -2.6234069e-05 -3.4570123e-05 -2.1266833e-05 -2.286525e-05 -515.83253 0 556700 -515.83253 -515.83253 8.9380625e-09 7.9996962e-09 1.4066471e-08 4.7480199e-09 -515.83253 0 556722 -515.83253 -515.83253 5.9301546e-08 7.5938016e-08 4.6847376e-08 5.5119247e-08 -515.83253 0 Loop time of 0.770041 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83036377 -515.832526886 -515.832526886 Force two-norm initial, final = 0.811224 8.34811e-11 Force max component initial, final = 0.712276 6.00638e-11 Final line search alpha, max atom move = 1 6.00638e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65267 | 0.65267 | 0.65267 | 0.0 | 84.76 Neigh | 0.026589 | 0.026589 | 0.026589 | 0.0 | 3.45 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.99 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.11 Other | | 0.0668 | | | 8.68 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: 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 = 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 : 556722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556722 -515.79744 -515.79744 351.45841 -26.664423 270.62772 810.41195 -515.79744 0 556800 -515.79896 -515.79896 -24.100143 21.918611 -63.63686 -30.582179 -515.79896 0 556900 -515.799 -515.799 1.4369397 1.9222447 0.50403046 1.8845439 -515.799 0 557000 -515.799 -515.799 0.2857766 0.15040504 -0.022285318 0.72921007 -515.799 0 557100 -515.799 -515.799 0.0019733923 -0.0035172808 0.0076598777 0.0017775801 -515.799 0 557200 -515.799 -515.799 -0.00067550139 -0.00038286239 -0.0011246562 -0.00051898561 -515.799 0 557300 -515.799 -515.799 -5.0591799e-06 -5.6033567e-06 -5.5579681e-06 -4.0162149e-06 -515.799 0 557314 -515.799 -515.799 -6.2438963e-07 -3.4895936e-06 1.5654723e-07 1.4598775e-06 -515.799 0 Loop time of 0.573308 on 1 procs for 592 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 = -515.797437222 -515.79899528 -515.79899528 Force two-norm initial, final = 0.691693 5.33794e-09 Force max component initial, final = 0.64103 2.76107e-09 Final line search alpha, max atom move = 1 2.76107e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 84.63 Neigh | 0.023769 | 0.023769 | 0.023769 | 0.0 | 4.15 Comm | 0.017774 | 0.017774 | 0.017774 | 0.0 | 3.10 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.04591 | | | 8.01 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: 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 = 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 : 557314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557314 -515.77358 -515.77358 251.74937 -155.40399 183.04886 727.60323 -515.77358 0 557400 -515.77467 -515.77467 -60.563773 -106.41313 -4.0753749 -71.202817 -515.77467 0 557500 -515.77469 -515.77469 -0.46168659 -0.29815773 0.66160704 -1.7485091 -515.77469 0 557600 -515.77469 -515.77469 0.00158733 -0.0044011795 0.0034151357 0.0057480339 -515.77469 0 557625 -515.77469 -515.77469 -0.0049299996 -0.0086850062 -0.0033013736 -0.0028036191 -515.77469 0 Loop time of 0.328528 on 1 procs for 311 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 = -515.773580577 -515.774692654 -515.774692654 Force two-norm initial, final = 0.615226 7.92823e-06 Force max component initial, final = 0.575678 6.87353e-06 Final line search alpha, max atom move = 1 6.87353e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26397 | 0.26397 | 0.26397 | 0.0 | 80.35 Neigh | 0.025936 | 0.025936 | 0.025936 | 0.0 | 7.89 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 3.20 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.10 Other | | 0.02773 | | | 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 = 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 : 557625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557625 -515.75961 -515.75961 258.04894 -34.775875 117.78229 691.1404 -515.75961 0 557700 -515.76044 -515.76044 42.000661 67.35195 16.583113 42.066921 -515.76044 0 557800 -515.76045 -515.76045 0.99011007 -1.0086289 1.0794131 2.899546 -515.76045 0 557900 -515.76045 -515.76045 1.269481 1.9185994 2.154457 -0.26461332 -515.76045 0 558000 -515.76045 -515.76045 -0.027964576 -0.21022999 0.10973908 0.016597182 -515.76045 0 558100 -515.76045 -515.76045 -0.034401088 -0.01166604 -0.075977897 -0.015559326 -515.76045 0 558200 -515.76045 -515.76045 -0.0019096971 -0.0031755936 -0.0047124012 0.0021589036 -515.76045 0 558300 -515.76045 -515.76045 -0.0013422744 -0.0024589368 -0.0016173697 4.9483438e-05 -515.76045 0 558366 -515.76045 -515.76045 -0.0050781623 -0.0069591618 -0.0044570989 -0.0038182261 -515.76045 0 Loop time of 0.699393 on 1 procs for 741 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 = -515.759605903 -515.76045375 -515.76045375 Force two-norm initial, final = 0.561113 7.21623e-06 Force max component initial, final = 0.546939 5.50848e-06 Final line search alpha, max atom move = 1 5.50848e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59781 | 0.59781 | 0.59781 | 0.0 | 85.48 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 2.64 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 3.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.10 Other | | 0.06118 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 558366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558366 -515.75684 -515.75684 248.63611 87.95361 46.848714 611.10602 -515.75684 0 558400 -515.75736 -515.75736 37.487959 37.445366 -8.0724042 83.090915 -515.75736 0 558500 -515.75748 -515.75748 -0.72791913 -0.061501713 -1.5348939 -0.58736176 -515.75748 0 558600 -515.75748 -515.75748 0.36646899 0.37463268 0.31319694 0.41157735 -515.75748 0 558700 -515.75748 -515.75748 0.0013722457 -0.003523244 -0.0014049048 0.009044886 -515.75748 0 558800 -515.75748 -515.75748 -1.0389647e-06 -2.5835401e-06 4.2172792e-06 -4.7506333e-06 -515.75748 0 558806 -515.75748 -515.75748 -6.2728128e-06 -1.5806297e-06 -5.3973061e-06 -1.1840503e-05 -515.75748 0 Loop time of 0.430766 on 1 procs for 440 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 = -515.756843823 -515.757482674 -515.757482674 Force two-norm initial, final = 0.493215 1.04028e-08 Force max component initial, final = 0.483697 9.37149e-09 Final line search alpha, max atom move = 1 9.37149e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35126 | 0.35126 | 0.35126 | 0.0 | 81.54 Neigh | 0.028711 | 0.028711 | 0.028711 | 0.0 | 6.67 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 3.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.03671 | | | 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: 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 = 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 : 558806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558806 -515.7648 -515.7648 211.97101 198.38423 -22.827922 460.35672 -515.7648 0 558900 -515.76511 -515.76511 3.3683971 9.7284398 -1.3341851 1.7109366 -515.76511 0 559000 -515.76511 -515.76511 -0.07029261 0.32339818 -0.14138003 -0.39289599 -515.76511 0 559100 -515.76511 -515.76511 0.0018277077 0.13288973 -0.22912034 0.10171373 -515.76511 0 559200 -515.76511 -515.76511 -0.00025897493 -0.0013235932 -0.00085747708 0.0014041455 -515.76511 0 559300 -515.76511 -515.76511 -1.7537168e-05 -8.1590155e-06 -8.8803287e-06 -3.557216e-05 -515.76511 0 559397 -515.76511 -515.76511 -4.726418e-09 -5.5524413e-09 1.6651273e-09 -1.029194e-08 -515.76511 0 Loop time of 0.562403 on 1 procs for 591 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 = -515.764804146 -515.765112733 -515.765112733 Force two-norm initial, final = 0.399468 2.14097e-11 Force max component initial, final = 0.364459 8.14784e-12 Final line search alpha, max atom move = 1 8.14784e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4689 | 0.4689 | 0.4689 | 0.0 | 83.37 Neigh | 0.026781 | 0.026781 | 0.026781 | 0.0 | 4.76 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.05 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.04883 | | | 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: 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 = 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 : 559397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559397 -515.78086 -515.78086 120.83086 242.91656 -102.98265 222.55866 -515.78086 0 559400 -515.78088 -515.78088 71.328814 61.606467 32.703605 119.67637 -515.78088 0 559500 -515.78098 -515.78098 -2.6306821 -5.3552866 -2.0901966 -0.44656318 -515.78098 0 559600 -515.78098 -515.78098 -0.26303533 -0.79100252 0.11321895 -0.11132242 -515.78098 0 559691 -515.78098 -515.78098 0.028886073 0.02575832 0.03068728 0.03021262 -515.78098 0 Loop time of 0.283097 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 = -515.780858154 -515.780981692 -515.780981692 Force two-norm initial, final = 0.278527 4.04157e-05 Force max component initial, final = 0.192345 2.43025e-05 Final line search alpha, max atom move = 1 2.43025e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24226 | 0.24226 | 0.24226 | 0.0 | 85.57 Neigh | 0.0062294 | 0.0062294 | 0.0062294 | 0.0 | 2.20 Comm | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 2.97 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.11 Other | | 0.02584 | | | 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 = 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 : 559691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559691 -515.80395 -515.80395 -77.587523 30.22974 -189.18427 -73.808043 -515.80395 0 559700 -515.80425 -515.80425 -17.295291 -33.780896 2.7119079 -20.816885 -515.80425 0 559800 -515.80427 -515.80427 -0.34716156 1.0434752 -0.75141901 -1.3335409 -515.80427 0 559900 -515.80427 -515.80427 1.0005778 0.45198327 1.4136282 1.136122 -515.80427 0 560000 -515.80427 -515.80427 0.22115253 0.20188027 -0.1849243 0.64650163 -515.80427 0 560093 -515.80427 -515.80427 0.058463325 0.026078609 0.13698543 0.012325939 -515.80427 0 Loop time of 0.362708 on 1 procs for 402 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 = -515.803954801 -515.804271898 -515.804271898 Force two-norm initial, final = 0.189163 0.000116055 Force max component initial, final = 0.14981 0.000108474 Final line search alpha, max atom move = 1 0.000108474 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3128 | 0.3128 | 0.3128 | 0.0 | 86.24 Neigh | 0.0058722 | 0.0058722 | 0.0058722 | 0.0 | 1.62 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 2.98 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.0328 | | | 9.04 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: 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 = 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 : 560093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560093 -515.83623 -515.83623 -282.64528 -231.91994 -280.53544 -335.48047 -515.83623 0 560100 -515.83689 -515.83689 -18.590131 -53.124482 -27.347088 24.701177 -515.83689 0 560200 -515.83709 -515.83709 2.5949396 5.3443566 0.081854451 2.3586077 -515.83709 0 560300 -515.83709 -515.83709 0.027115187 0.0045854316 0.041446255 0.035313873 -515.83709 0 560400 -515.83709 -515.83709 0.058813151 -0.2120681 0.050938192 0.33756936 -515.83709 0 560473 -515.83709 -515.83709 -0.014440707 0.003721047 -0.032813363 -0.014229804 -515.83709 0 Loop time of 0.393961 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836231458 -515.837093171 -515.837093171 Force two-norm initial, final = 0.416623 3.00611e-05 Force max component initial, final = 0.265641 2.5978e-05 Final line search alpha, max atom move = 1 2.5978e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32666 | 0.32666 | 0.32666 | 0.0 | 82.92 Neigh | 0.018383 | 0.018383 | 0.018383 | 0.0 | 4.67 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.15 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.11 Other | | 0.03602 | | | 9.14 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 = 39 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 : 560473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560473 -515.87773 -515.87773 -353.5404 -238.5062 -342.11179 -480.0032 -515.87773 0 560500 -515.87879 -515.87879 -13.904168 26.325824 -45.115795 -22.922533 -515.87879 0 560600 -515.87889 -515.87889 3.2589166 9.747687 0.98900786 -0.95994514 -515.87889 0 560700 -515.8789 -515.8789 -0.26219199 -0.59335903 -0.10092869 -0.092288264 -515.8789 0 560800 -515.8789 -515.8789 -0.027864208 -0.15349763 -0.07384573 0.14375073 -515.8789 0 560900 -515.8789 -515.8789 0.11155277 0.26787055 -0.20106885 0.26785661 -515.8789 0 561000 -515.8789 -515.8789 0.0010409582 -0.0024502777 0.003780574 0.0017925783 -515.8789 0 561097 -515.8789 -515.8789 -3.9384121e-05 -4.9787425e-05 -4.7523385e-05 -2.0841554e-05 -515.8789 0 Loop time of 0.582793 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 = -515.877734483 -515.878895623 -515.878895623 Force two-norm initial, final = 0.527148 5.71484e-08 Force max component initial, final = 0.380002 3.94076e-08 Final line search alpha, max atom move = 1 3.94076e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49362 | 0.49362 | 0.49362 | 0.0 | 84.70 Neigh | 0.019838 | 0.019838 | 0.019838 | 0.0 | 3.40 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 3.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05102 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 561097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561097 -515.92054 -515.92054 -266.49499 12.505184 -350.05149 -461.93867 -515.92054 0 561100 -515.92066 -515.92066 262.80775 -100.56994 542.2333 346.7599 -515.92066 0 561200 -515.92144 -515.92144 1.2573099 2.9188272 1.4623684 -0.60926584 -515.92144 0 561300 -515.92144 -515.92144 -2.1508271 -1.6269728 -2.4832734 -2.3422351 -515.92144 0 561400 -515.92144 -515.92144 0.1431369 0.078216927 0.2044336 0.14676017 -515.92144 0 561463 -515.92144 -515.92144 -0.00015117906 0.00095790521 -0.0043108308 0.0028993884 -515.92144 0 Loop time of 0.357678 on 1 procs for 366 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 = -515.920544672 -515.921436843 -515.921436843 Force two-norm initial, final = 0.477683 1.45326e-05 Force max component initial, final = 0.365611 3.41161e-06 Final line search alpha, max atom move = 1 3.41161e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29354 | 0.29354 | 0.29354 | 0.0 | 82.07 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 6.01 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.12 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.10 Other | | 0.03103 | | | 8.68 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: 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 = 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 : 561463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561463 -515.95279 -515.95279 -139.52348 239.65453 -337.77651 -320.44845 -515.95279 0 561500 -515.95316 -515.95316 -10.793994 19.325057 -6.9952139 -44.711824 -515.95316 0 561600 -515.95318 -515.95318 -0.47574068 0.12691363 -0.83458992 -0.71954576 -515.95318 0 561700 -515.95318 -515.95318 -0.25766074 0.46390852 -0.60299048 -0.63390027 -515.95318 0 561800 -515.95318 -515.95318 -0.065160558 0.07069536 -0.11047069 -0.15570635 -515.95318 0 561860 -515.95318 -515.95318 -0.0044026602 -0.003059008 -0.0043815321 -0.0057674406 -515.95318 0 Loop time of 0.388567 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952785822 -515.953184616 -515.953184616 Force two-norm initial, final = 0.423069 1.28232e-05 Force max component initial, final = 0.26729 4.56396e-06 Final line search alpha, max atom move = 1 4.56396e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31486 | 0.31486 | 0.31486 | 0.0 | 81.03 Neigh | 0.028141 | 0.028141 | 0.028141 | 0.0 | 7.24 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 3.19 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.10 Other | | 0.03276 | | | 8.43 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: 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 = 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 : 561860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561860 -515.96413 -515.96413 4.5707313 382.9885 -295.42251 -73.853797 -515.96413 0 561900 -515.9642 -515.9642 -3.2471307 -9.2735508 8.4433891 -8.9112303 -515.9642 0 562000 -515.9642 -515.9642 0.011129647 0.007867026 -0.019799534 0.045321449 -515.9642 0 562100 -515.9642 -515.9642 0.016667459 0.032383282 0.005041617 0.012577479 -515.9642 0 562191 -515.9642 -515.9642 -0.0012770887 -0.0011502905 -0.0022250379 -0.00045593766 -515.9642 0 Loop time of 0.3105 on 1 procs for 331 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 = -515.964134552 -515.964200278 -515.964200278 Force two-norm initial, final = 0.38764 2.4264e-06 Force max component initial, final = 0.30304 1.76084e-06 Final line search alpha, max atom move = 1 1.76084e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26578 | 0.26578 | 0.26578 | 0.0 | 85.60 Neigh | 0.0067053 | 0.0067053 | 0.0067053 | 0.0 | 2.16 Comm | 0.0093596 | 0.0093596 | 0.0093596 | 0.0 | 3.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.10 Other | | 0.02829 | | | 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: 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 = 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 : 562191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562191 -515.94782 -515.94782 149.22766 451.65971 -219.51225 215.53552 -515.94782 0 562200 -515.94799 -515.94799 74.893808 124.36688 97.805116 2.509424 -515.94799 0 562300 -515.94803 -515.94803 1.8119596 2.9804954 0.081375445 2.3740079 -515.94803 0 562400 -515.94803 -515.94803 -0.32280271 -0.67405655 0.07893929 -0.37329087 -515.94803 0 562500 -515.94803 -515.94803 -0.08794625 -0.26038281 0.081951306 -0.08540725 -515.94803 0 562600 -515.94803 -515.94803 -0.033282098 -0.030972157 -0.043235718 -0.025638419 -515.94803 0 562617 -515.94803 -515.94803 0.00026662834 -0.0018017653 -0.00060581831 0.0032074686 -515.94803 0 Loop time of 0.357841 on 1 procs for 426 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 = -515.947817726 -515.948028263 -515.948028263 Force two-norm initial, final = 0.436419 4.86889e-06 Force max component initial, final = 0.357377 2.538e-06 Final line search alpha, max atom move = 1 2.538e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31007 | 0.31007 | 0.31007 | 0.0 | 86.65 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 1.67 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 2.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.11 Other | | 0.03083 | | | 8.62 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 = 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 : 562617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562617 -515.90185 -515.90185 260.81044 454.20588 -123.76288 451.98831 -515.90185 0 562700 -515.90279 -515.90279 4.461651 14.195519 -17.083827 16.273261 -515.90279 0 562800 -515.9028 -515.9028 -1.7090425 -1.9327745 -0.95192032 -2.2424327 -515.9028 0 562900 -515.9028 -515.9028 -0.43227351 -0.072312324 -0.60841808 -0.61609012 -515.9028 0 563000 -515.9028 -515.9028 0.53441617 0.43617616 1.791948 -0.62487563 -515.9028 0 563100 -515.9028 -515.9028 0.004401821 0.010338188 0.0055856355 -0.0027183605 -515.9028 0 563116 -515.9028 -515.9028 0.027255073 0.015289249 0.0074879516 0.058988017 -515.9028 0 Loop time of 0.452461 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901852582 -515.902801466 -515.902801466 Force two-norm initial, final = 0.535093 4.88834e-05 Force max component initial, final = 0.359423 4.66805e-05 Final line search alpha, max atom move = 1 4.66805e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37691 | 0.37691 | 0.37691 | 0.0 | 83.30 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 4.87 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 3.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.03893 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 563116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563116 -515.82903 -515.82903 332.60197 397.57011 -40.305392 640.54121 -515.82903 0 563200 -515.83123 -515.83123 -16.351889 -28.795388 -11.092904 -9.1673751 -515.83123 0 563300 -515.83125 -515.83125 1.8904251 -0.23474034 2.8867758 3.0192399 -515.83125 0 563400 -515.83125 -515.83125 -1.9655291 -1.1980321 -2.9940257 -1.7045294 -515.83125 0 563500 -515.83125 -515.83125 -0.062418202 -0.05963698 -0.064228954 -0.063388671 -515.83125 0 563600 -515.83125 -515.83125 -8.1317124e-05 -0.00025518069 0.00058533913 -0.00057410981 -515.83125 0 563700 -515.83125 -515.83125 2.7716452e-05 -0.00020657862 -2.0704079e-05 0.00031043205 -515.83125 0 563714 -515.83125 -515.83125 5.4331763e-06 1.5705385e-06 7.4961448e-06 7.2328457e-06 -515.83125 0 Loop time of 0.537191 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.829031034 -515.831249911 -515.831249911 Force two-norm initial, final = 0.635412 1.34742e-08 Force max component initial, final = 0.506968 5.93487e-09 Final line search alpha, max atom move = 1 5.93487e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44216 | 0.44216 | 0.44216 | 0.0 | 82.31 Neigh | 0.032173 | 0.032173 | 0.032173 | 0.0 | 5.99 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.16 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.10 Other | | 0.04521 | | | 8.42 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 = 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 : 563714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563714 -515.73461 -515.73461 366.53272 271.45342 7.3825565 820.76219 -515.73461 0 563800 -515.73814 -515.73814 8.1044422 69.128836 -18.574288 -26.241221 -515.73814 0 563900 -515.73819 -515.73819 -1.9730201 -0.45385595 -4.176675 -1.2885293 -515.73819 0 564000 -515.7382 -515.7382 1.6573075 2.3189877 1.5788998 1.0740349 -515.7382 0 564100 -515.7382 -515.7382 -0.097485607 -0.071718496 -0.2504238 0.029685471 -515.7382 0 564162 -515.7382 -515.7382 0.00070229278 0.017035289 -0.041498561 0.02657015 -515.7382 0 Loop time of 0.487908 on 1 procs for 448 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 = -515.734608273 -515.738197206 -515.738197206 Force two-norm initial, final = 0.738199 4.15406e-05 Force max component initial, final = 0.649786 3.28642e-05 Final line search alpha, max atom move = 1 3.28642e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36833 | 0.36833 | 0.36833 | 0.0 | 75.49 Neigh | 0.057457 | 0.057457 | 0.057457 | 0.0 | 11.78 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 3.62 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04391 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 138 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 : 564162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564162 -515.62383 -515.62383 384.85919 135.14274 42.81539 976.61945 -515.62383 0 564200 -515.6286 -515.6286 8.6305173 -9.8433459 29.33679 6.398108 -515.6286 0 564300 -515.62886 -515.62886 3.4302381 8.0915232 -1.9072414 4.1064326 -515.62886 0 564400 -515.62886 -515.62886 -1.0107683 1.5251346 -2.7021146 -1.8553251 -515.62886 0 564500 -515.62886 -515.62886 0.073498022 0.055949509 0.08538256 0.079161999 -515.62886 0 564600 -515.62886 -515.62886 0.00052334136 -0.0017035686 0.00076351584 0.0025100768 -515.62886 0 564664 -515.62886 -515.62886 -5.4769702e-07 -1.7922871e-06 5.0258858e-07 -3.5339254e-07 -515.62886 0 Loop time of 0.524288 on 1 procs for 502 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 = -515.623834383 -515.628864528 -515.628864528 Force two-norm initial, final = 0.845394 4.8415e-09 Force max component initial, final = 0.773413 1.41996e-09 Final line search alpha, max atom move = 1 1.41996e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42013 | 0.42013 | 0.42013 | 0.0 | 80.13 Neigh | 0.036078 | 0.036078 | 0.036078 | 0.0 | 6.88 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 3.81 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04748 | | | 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: 19518 ave 19518 max 19518 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 : 564664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564664 -515.50475 -515.50475 418.89205 56.959785 98.899552 1100.8168 -515.50475 0 564700 -515.51057 -515.51057 132.36449 126.33652 169.74696 101.00999 -515.51057 0 564800 -515.51101 -515.51101 -0.30412004 5.6165142 -3.9998589 -2.5290154 -515.51101 0 564900 -515.51101 -515.51101 3.9916196 5.3719092 3.6383619 2.9645876 -515.51101 0 565000 -515.51101 -515.51101 0.72397896 0.83956541 1.021561 0.31081045 -515.51101 0 565100 -515.51101 -515.51101 -0.0029265371 0.0067640364 0.0025199651 -0.018063613 -515.51101 0 565200 -515.51101 -515.51101 -7.1083663e-07 -1.5957049e-06 1.6667055e-06 -2.2035105e-06 -515.51101 0 565300 -515.51101 -515.51101 -1.770123e-08 -7.0652521e-10 -2.6971984e-08 -2.542518e-08 -515.51101 0 565348 -515.51101 -515.51101 -1.0669117e-07 -2.7816315e-07 8.7389966e-08 -1.2930033e-07 -515.51101 0 Loop time of 0.658675 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504747232 -515.511012628 -515.511012628 Force two-norm initial, final = 0.945656 2.56853e-10 Force max component initial, final = 0.872085 2.20479e-10 Final line search alpha, max atom move = 1 2.20479e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54839 | 0.54839 | 0.54839 | 0.0 | 83.26 Neigh | 0.031489 | 0.031489 | 0.031489 | 0.0 | 4.78 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.11 Other | | 0.0577 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 565348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565348 -515.38329 -515.38329 332.60366 -159.56258 53.684044 1103.6895 -515.38329 0 565400 -515.38922 -515.38922 30.795611 17.105172 29.762697 45.518964 -515.38922 0 565500 -515.38949 -515.38949 -2.9927094 -4.7530613 2.0361779 -6.2612449 -515.38949 0 565600 -515.38949 -515.38949 -2.8857714 -3.1055988 -2.2077589 -3.3439565 -515.38949 0 565700 -515.38949 -515.38949 -1.1470452 -6.8533185 -4.4354772 7.8476602 -515.38949 0 565800 -515.38949 -515.38949 -0.040372161 -0.51088996 -0.054548071 0.44432155 -515.38949 0 565900 -515.38949 -515.38949 -0.024271673 -0.14751133 -0.072654067 0.14735038 -515.38949 0 566000 -515.38949 -515.38949 -0.094501262 -0.36640839 -0.23713874 0.32004335 -515.38949 0 566100 -515.38949 -515.38949 -0.00073720626 -0.025967025 0.029675804 -0.005920398 -515.38949 0 566200 -515.38949 -515.38949 -1.6500959e-05 3.9157434e-05 -3.5194202e-05 -5.3466109e-05 -515.38949 0 566300 -515.38949 -515.38949 1.8612354e-06 2.0123108e-06 1.3943174e-06 2.1770779e-06 -515.38949 0 566327 -515.38949 -515.38949 -6.1380512e-08 4.6602338e-08 -7.952663e-08 -1.5121724e-07 -515.38949 0 Loop time of 0.977661 on 1 procs for 979 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 = -515.383286909 -515.389492196 -515.389492196 Force two-norm initial, final = 0.951221 1.67631e-10 Force max component initial, final = 0.874726 1.19835e-10 Final line search alpha, max atom move = 1 1.19835e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81856 | 0.81856 | 0.81856 | 0.0 | 83.73 Neigh | 0.041108 | 0.041108 | 0.041108 | 0.0 | 4.20 Comm | 0.029892 | 0.029892 | 0.029892 | 0.0 | 3.06 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.10 Other | | 0.08692 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 566327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566327 -515.26133 -515.26133 296.70721 -234.9479 27.808981 1097.2605 -515.26133 0 566400 -515.26731 -515.26731 -50.885361 -51.189338 -42.767824 -58.69892 -515.26731 0 566500 -515.26737 -515.26737 4.496611 12.829837 3.8740154 -3.2140194 -515.26737 0 566600 -515.26737 -515.26737 0.96273447 2.3547132 -2.2274002 2.7608904 -515.26737 0 566700 -515.26737 -515.26737 -0.077818745 -0.13458714 -0.13170196 0.032832871 -515.26737 0 566800 -515.26737 -515.26737 -0.0086474657 -0.0063852434 0.010862943 -0.030420097 -515.26737 0 566822 -515.26737 -515.26737 -0.037114508 -0.024595786 -0.026425127 -0.060322611 -515.26737 0 Loop time of 0.495607 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261330628 -515.267371119 -515.267371119 Force two-norm initial, final = 0.952272 5.62036e-05 Force max component initial, final = 0.869959 4.78211e-05 Final line search alpha, max atom move = 1 4.78211e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40284 | 0.40284 | 0.40284 | 0.0 | 81.28 Neigh | 0.034355 | 0.034355 | 0.034355 | 0.0 | 6.93 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04204 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 566822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566822 -515.24756 -515.24756 113.35171 26.612084 13.202207 300.24085 -515.24756 0 566900 -515.24781 -515.24781 3.1257992 4.6082369 2.3078538 2.4613069 -515.24781 0 567000 -515.24781 -515.24781 -2.6030909 -2.89952 -0.85977668 -4.0499759 -515.24781 0 567100 -515.24781 -515.24781 -0.0030930286 -0.97329316 1.0471423 -0.083128249 -515.24781 0 567200 -515.24781 -515.24781 0.0038281553 -0.030000445 0.012047181 0.02943773 -515.24781 0 567236 -515.24781 -515.24781 -0.0063828593 -0.0062545265 -0.0087310352 -0.0041630161 -515.24781 0 Loop time of 0.421881 on 1 procs for 414 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 = -515.247560415 -515.247811251 -515.247811251 Force two-norm initial, final = 0.245361 9.57295e-06 Force max component initial, final = 0.238134 6.92572e-06 Final line search alpha, max atom move = 1 6.92572e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35199 | 0.35199 | 0.35199 | 0.0 | 83.43 Neigh | 0.019144 | 0.019144 | 0.019144 | 0.0 | 4.54 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.03735 | | | 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: 19510 ave 19510 max 19510 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 : 567236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567236 -515.12486 -515.12486 348.79028 -176.28577 99.478426 1123.1782 -515.12486 0 567300 -515.1309 -515.1309 181.33285 133.52986 144.51475 265.95393 -515.1309 0 567400 -515.13111 -515.13111 -1.7536924 -3.0905013 -0.028933819 -2.1416421 -515.13111 0 567500 -515.13112 -515.13112 -1.2471502 -3.9223305 0.44041456 -0.25953474 -515.13112 0 567600 -515.13112 -515.13112 0.34342373 -4.6208019 1.2543916 4.3966815 -515.13112 0 567700 -515.13112 -515.13112 0.095888489 0.10192649 0.0809773 0.10476168 -515.13112 0 567724 -515.13112 -515.13112 0.03323481 0.049776275 -0.007643707 0.057571862 -515.13112 0 Loop time of 0.535126 on 1 procs for 488 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 = -515.124855782 -515.131122315 -515.131122315 Force two-norm initial, final = 0.964177 7.45096e-05 Force max component initial, final = 0.89094 4.56647e-05 Final line search alpha, max atom move = 1 4.56647e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 76.91 Neigh | 0.061816 | 0.061816 | 0.061816 | 0.0 | 11.55 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 3.34 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.09 Other | | 0.04328 | | | 8.09 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567724 -515.02085 -515.02085 376.51194 -73.046051 109.98928 1092.5926 -515.02085 0 567800 -515.02646 -515.02646 -2.9984943 3.0475659 32.13295 -44.175999 -515.02646 0 567900 -515.02666 -515.02666 4.3158065 3.6948649 5.2025129 4.0500416 -515.02666 0 568000 -515.02666 -515.02666 1.7868169 5.604231 2.1899672 -2.4337473 -515.02666 0 568100 -515.02666 -515.02666 -0.010123751 -0.0051491788 -0.012188991 -0.013033084 -515.02666 0 568145 -515.02666 -515.02666 0.0020098339 0.0020189495 0.0020221472 0.0019884052 -515.02666 0 Loop time of 0.48384 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.02084579 -515.02666351 -515.02666351 Force two-norm initial, final = 0.925806 3.72871e-06 Force max component initial, final = 0.867067 1.60544e-06 Final line search alpha, max atom move = 1 1.60544e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37624 | 0.37624 | 0.37624 | 0.0 | 77.76 Neigh | 0.05021 | 0.05021 | 0.05021 | 0.0 | 10.38 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.31 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.04083 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 568145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568145 -514.93454 -514.93454 441.19665 104.98563 145.50622 1073.0981 -514.93454 0 568200 -514.93982 -514.93982 -38.325443 -114.15964 -82.470938 81.654249 -514.93982 0 568300 -514.94004 -514.94004 3.3086519 5.8853228 1.8988643 2.1417685 -514.94004 0 568400 -514.94004 -514.94004 -2.6150557 -0.67927433 -3.8653926 -3.3005 -514.94004 0 568500 -514.94004 -514.94004 -0.20594506 -0.19376142 -0.22087369 -0.20320007 -514.94004 0 568600 -514.94004 -514.94004 0.0043603343 0.011015627 0.0049552684 -0.0028898931 -514.94004 0 568655 -514.94004 -514.94004 -0.0033380442 -0.0031043921 -0.0032587057 -0.0036510349 -514.94004 0 Loop time of 0.522426 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934539166 -514.940039189 -514.940039189 Force two-norm initial, final = 0.908548 5.8657e-06 Force max component initial, final = 0.852012 2.89891e-06 Final line search alpha, max atom move = 1 2.89891e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 81.51 Neigh | 0.034166 | 0.034166 | 0.034166 | 0.0 | 6.54 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 3.18 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.04517 | | | 8.65 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 = 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 : 568655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568655 -514.87147 -514.87147 502.76099 314.70574 148.96459 1044.6127 -514.87147 0 568700 -514.87616 -514.87616 75.890252 140.89278 -65.002512 151.78048 -514.87616 0 568800 -514.8765 -514.8765 0.77360168 -1.8623236 6.93105 -2.7479214 -514.8765 0 568900 -514.87651 -514.87651 -0.17052419 -0.32223896 -1.0137596 0.82442604 -514.87651 0 569000 -514.87651 -514.87651 0.0058976475 0.02983886 0.10105602 -0.11320194 -514.87651 0 569100 -514.87651 -514.87651 9.5971054e-06 0.00055600856 -0.00019340147 -0.00033381577 -514.87651 0 569108 -514.87651 -514.87651 3.0266025e-05 0.00014416623 0.00031373354 -0.00036710169 -514.87651 0 Loop time of 0.465817 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871467706 -514.876510034 -514.876510034 Force two-norm initial, final = 0.909728 4.22314e-07 Force max component initial, final = 0.829859 2.91654e-07 Final line search alpha, max atom move = 1 2.91654e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37959 | 0.37959 | 0.37959 | 0.0 | 81.49 Neigh | 0.030705 | 0.030705 | 0.030705 | 0.0 | 6.59 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 3.17 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.04018 | | | 8.63 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: 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 = 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 : 569108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569108 -514.8335 -514.8335 437.23314 307.88211 92.3183 911.499 -514.8335 0 569200 -514.8369 -514.8369 -36.451261 -0.00456888 -53.367233 -55.981981 -514.8369 0 569300 -514.83699 -514.83699 6.47994 -2.2471411 9.1565112 12.53045 -514.83699 0 569400 -514.83699 -514.83699 -3.2754969 -2.8510878 -1.2425575 -5.7328455 -514.83699 0 569500 -514.837 -514.837 -0.95506619 -0.86293275 -1.123739 -0.87852677 -514.837 0 569600 -514.837 -514.837 0.043506819 0.025975736 0.025199072 0.079345648 -514.837 0 569673 -514.837 -514.837 0.018976721 -0.010820388 0.040437727 0.027312825 -514.837 0 Loop time of 0.650994 on 1 procs for 565 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 = -514.833502493 -514.836995654 -514.836995654 Force two-norm initial, final = 0.792261 4.11252e-05 Force max component initial, final = 0.724556 3.21623e-05 Final line search alpha, max atom move = 1 3.21623e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50724 | 0.50724 | 0.50724 | 0.0 | 77.92 Neigh | 0.06631 | 0.06631 | 0.06631 | 0.0 | 10.19 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.05511 | | | 8.47 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 = 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 : 569673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569673 -514.81244 -514.81244 223.31731 15.890926 20.844944 633.21605 -514.81244 0 569700 -514.81367 -514.81367 -19.917275 -2.588006 -34.254782 -22.909036 -514.81367 0 569800 -514.81387 -514.81387 -0.77266175 2.9865713 1.9762191 -7.2807757 -514.81387 0 569900 -514.81388 -514.81388 0.89772431 1.1166635 1.3758006 0.2007088 -514.81388 0 570000 -514.81388 -514.81388 0.51866154 -0.94903502 1.0195647 1.4854549 -514.81388 0 570100 -514.81388 -514.81388 -0.16140679 -0.28183008 -0.51626428 0.31387399 -514.81388 0 570200 -514.81388 -514.81388 -0.044827936 -0.15725587 0.084960087 -0.06218802 -514.81388 0 570300 -514.81388 -514.81388 0.28254551 0.4001123 0.10392041 0.34360382 -514.81388 0 570347 -514.81388 -514.81388 -0.047521071 -0.14874266 0.04770445 -0.041524999 -514.81388 0 Loop time of 0.695987 on 1 procs for 674 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 = -514.812442707 -514.813883103 -514.813883103 Force two-norm initial, final = 0.517046 0.000134783 Force max component initial, final = 0.503608 0.000118335 Final line search alpha, max atom move = 1 0.000118335 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 83.13 Neigh | 0.030154 | 0.030154 | 0.030154 | 0.0 | 4.33 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 3.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.11 Other | | 0.06538 | | | 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: 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 : 570347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570347 -514.80148 -514.80148 128.57144 0.89954939 1.7306977 383.08409 -514.80148 0 570400 -514.8019 -514.8019 -16.941243 -28.668361 -8.6749147 -13.480454 -514.8019 0 570500 -514.80194 -514.80194 0.12947316 -0.90771468 1.7258438 -0.42970967 -514.80194 0 570600 -514.80195 -514.80195 -0.008241013 -0.023949054 -0.0059891151 0.0052151296 -514.80195 0 570700 -514.80195 -514.80195 -4.1566916e-05 0.002374876 0.00097861366 -0.0034781904 -514.80195 0 570736 -514.80195 -514.80195 0.0002508231 0.0097660844 -0.012486031 0.0034724159 -514.80195 0 Loop time of 0.387582 on 1 procs for 389 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 = -514.801477794 -514.801945065 -514.801945065 Force two-norm initial, final = 0.311394 1.29755e-05 Force max component initial, final = 0.304763 9.93506e-06 Final line search alpha, max atom move = 1 9.93506e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3189 | 0.3189 | 0.3189 | 0.0 | 82.28 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 5.99 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 2.97 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.0335 | | | 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: 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 : 570736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570736 -514.79976 -514.79976 26.070206 10.550972 -7.2062409 74.865886 -514.79976 0 570800 -514.79977 -514.79977 1.2037637 0.81229147 2.080674 0.71832569 -514.79977 0 570900 -514.79977 -514.79977 -0.19235602 -0.21001378 -0.2297099 -0.1373444 -514.79977 0 570970 -514.79977 -514.79977 0.0083701084 -0.039571552 0.030352042 0.034329835 -514.79977 0 Loop time of 0.239489 on 1 procs for 234 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799756488 -514.799774537 -514.799774537 Force two-norm initial, final = 0.0618509 4.85048e-05 Force max component initial, final = 0.0595693 3.14872e-05 Final line search alpha, max atom move = 1 3.14872e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2043 | 0.2043 | 0.2043 | 0.0 | 85.31 Neigh | 0.006474 | 0.006474 | 0.006474 | 0.0 | 2.70 Comm | 0.0069892 | 0.0069892 | 0.0069892 | 0.0 | 2.92 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.11 Other | | 0.02142 | | | 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: 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 : 570970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570970 -514.80655 -514.80655 -78.887249 14.141342 -17.6121 -233.19099 -514.80655 0 571000 -514.80668 -514.80668 -2.7275855 -3.6102434 -2.4227242 -2.149789 -514.80668 0 571100 -514.8067 -514.8067 2.9727556 4.2581521 0.84399906 3.8161155 -514.8067 0 571200 -514.8067 -514.8067 0.23965479 -0.17950336 0.58364131 0.31482641 -514.8067 0 571300 -514.8067 -514.8067 0.048456486 -0.026369714 0.27206013 -0.10032095 -514.8067 0 571400 -514.8067 -514.8067 9.0907602e-05 -0.00022349606 -6.613325e-05 0.00056235212 -514.8067 0 571413 -514.8067 -514.8067 0.0020818309 0.0010385127 0.001510355 0.0036966249 -514.8067 0 Loop time of 0.419553 on 1 procs for 443 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 = -514.806546729 -514.806703247 -514.806703247 Force two-norm initial, final = 0.189972 3.38734e-06 Force max component initial, final = 0.185551 2.94148e-06 Final line search alpha, max atom move = 1 2.94148e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35613 | 0.35613 | 0.35613 | 0.0 | 84.88 Neigh | 0.013837 | 0.013837 | 0.013837 | 0.0 | 3.30 Comm | 0.012369 | 0.012369 | 0.012369 | 0.0 | 2.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.03666 | | | 8.74 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: 19518 ave 19518 max 19518 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 = 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 : 571413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571413 -514.82212 -514.82212 -165.63982 20.953831 -29.008793 -488.86449 -514.82212 0 571500 -514.82288 -514.82288 -3.7529433 9.444199 11.240863 -31.943891 -514.82288 0 571600 -514.8229 -514.8229 8.1384916 1.383174 10.159981 12.87232 -514.8229 0 571700 -514.8229 -514.8229 -0.41148034 -0.94088384 0.45650762 -0.75006478 -514.8229 0 571800 -514.8229 -514.8229 0.0021555508 -0.01034848 -0.0099588411 0.026773973 -514.8229 0 571850 -514.8229 -514.8229 2.807746e-05 -0.015962117 -0.016369899 0.032416248 -514.8229 0 Loop time of 0.45379 on 1 procs for 437 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 = -514.822119207 -514.822900411 -514.822900411 Force two-norm initial, final = 0.398611 4.486e-05 Force max component initial, final = 0.388956 2.57925e-05 Final line search alpha, max atom move = 1 2.57925e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36393 | 0.36393 | 0.36393 | 0.0 | 80.20 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 8.33 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 3.19 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.03705 | | | 8.17 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 = 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 : 571850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571850 -514.84807 -514.84807 -298.74465 -84.293624 -61.828624 -750.11171 -514.84807 0 571900 -514.85001 -514.85001 -10.054717 -4.4445265 -5.100998 -20.618626 -514.85001 0 572000 -514.85026 -514.85026 -2.6233931 -5.2721756 1.9863044 -4.5843081 -514.85026 0 572100 -514.85026 -514.85026 3.7852308 0.91471602 4.8679785 5.5729978 -514.85026 0 572200 -514.85027 -514.85027 -0.76778836 -0.76370472 -4.7076485 3.1679881 -514.85027 0 572300 -514.85027 -514.85027 0.17346248 0.24181457 0.10665946 0.17191341 -514.85027 0 572400 -514.85027 -514.85027 -0.037205994 -0.087784669 0.0059245106 -0.029757824 -514.85027 0 572500 -514.85027 -514.85027 -0.024362944 0.0052178 -0.034057281 -0.044249353 -514.85027 0 572555 -514.85027 -514.85027 0.00012754465 0.0014245223 0.0022559479 -0.0032978363 -514.85027 0 Loop time of 0.765152 on 1 procs for 705 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.84806544 -514.850266806 -514.850266806 Force two-norm initial, final = 0.617917 1.25861e-05 Force max component initial, final = 0.596687 3.01882e-06 Final line search alpha, max atom move = 1 3.01882e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62616 | 0.62616 | 0.62616 | 0.0 | 81.83 Neigh | 0.04567 | 0.04567 | 0.04567 | 0.0 | 5.97 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 3.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.06784 | | | 8.87 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 = 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 : 572555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572555 -514.89225 -514.89225 -528.56503 -371.41215 -138.06945 -1076.2135 -514.89225 0 572600 -514.8966 -514.8966 -33.891569 -122.95574 -1.2898885 22.570927 -514.8966 0 572700 -514.89741 -514.89741 4.75976 20.751749 47.696327 -54.168796 -514.89741 0 572800 -514.89742 -514.89742 3.0742075 1.3724684 4.2751819 3.5749722 -514.89742 0 572900 -514.89742 -514.89742 0.04071386 0.010152323 -0.043879891 0.15586915 -514.89742 0 572992 -514.89742 -514.89742 0.053710807 0.041922671 0.091358418 0.027851331 -514.89742 0 Loop time of 0.513698 on 1 procs for 437 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.892254295 -514.897421598 -514.897421598 Force two-norm initial, final = 0.936762 8.3426e-05 Force max component initial, final = 0.855744 7.25925e-05 Final line search alpha, max atom move = 1 7.25925e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39744 | 0.39744 | 0.39744 | 0.0 | 77.37 Neigh | 0.054459 | 0.054459 | 0.054459 | 0.0 | 10.60 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.04426 | | | 8.62 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 = 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 : 572992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572992 -514.96323 -514.96323 -576.99654 -293.8538 -186.28876 -1250.8471 -514.96323 0 573000 -514.96674 -514.96674 373.72049 -104.02072 896.81614 328.36604 -514.96674 0 573100 -514.96997 -514.96997 -44.293221 -66.224649 -27.92976 -38.725254 -514.96997 0 573200 -514.97007 -514.97007 2.3329654 4.3461962 -0.9859048 3.6386049 -514.97007 0 573300 -514.97008 -514.97008 1.3185326 3.6199892 -2.3410183 2.676627 -514.97008 0 573400 -514.97008 -514.97008 -0.093072171 -0.86991758 0.23026632 0.36043474 -514.97008 0 573500 -514.97008 -514.97008 -0.17158582 0.0235813 -0.30929718 -0.22904159 -514.97008 0 573600 -514.97008 -514.97008 0.18666951 0.25470791 0.25465151 0.050649106 -514.97008 0 573700 -514.97008 -514.97008 -0.0092207246 0.015807413 -0.012173894 -0.031295692 -514.97008 0 573800 -514.97008 -514.97008 -0.0049251671 -0.074121678 0.033648212 0.025697964 -514.97008 0 573900 -514.97008 -514.97008 0.0012348338 0.0013927596 0.00095568202 0.0013560598 -514.97008 0 573959 -514.97008 -514.97008 8.7837649e-05 0.00013196876 -0.00012244871 0.0002539929 -514.97008 0 Loop time of 0.99631 on 1 procs for 967 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 = -514.963234419 -514.97007748 -514.97007748 Force two-norm initial, final = 1.06498 6.65096e-07 Force max component initial, final = 0.993923 2.01815e-07 Final line search alpha, max atom move = 1 2.01815e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82473 | 0.82473 | 0.82473 | 0.0 | 82.78 Neigh | 0.055383 | 0.055383 | 0.055383 | 0.0 | 5.56 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 3.00 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.08512 | | | 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: 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 = 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 : 573959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573959 -515.05776 -515.05776 -531.56363 -91.872315 -172.96142 -1329.8572 -515.05776 0 574000 -515.06433 -515.06433 -6.4130664 -56.065755 45.780116 -8.9535607 -515.06433 0 574100 -515.06503 -515.06503 -21.428042 -11.235026 -31.435388 -21.613711 -515.06503 0 574200 -515.06504 -515.06504 -0.41662935 -0.57437593 -0.82256818 0.14705607 -515.06504 0 574300 -515.06504 -515.06504 0.79176764 0.15774838 0.66206207 1.5554925 -515.06504 0 574393 -515.06504 -515.06504 -0.0003411022 -0.0015116281 0.00074376027 -0.00025543877 -515.06504 0 Loop time of 0.40715 on 1 procs for 434 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 = -515.057760042 -515.065040395 -515.065040395 Force two-norm initial, final = 1.10778 3.54293e-06 Force max component initial, final = 1.05595 1.19942e-06 Final line search alpha, max atom move = 1 1.19942e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3241 | 0.3241 | 0.3241 | 0.0 | 79.60 Neigh | 0.03842 | 0.03842 | 0.03842 | 0.0 | 9.44 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 3.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.03126 | | | 7.68 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: 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 = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574393 -515.16892 -515.16892 -490.76647 53.050006 -136.67669 -1388.6727 -515.16892 0 574400 -515.17329 -515.17329 -89.211676 -111.83682 -121.60677 -34.191441 -515.17329 0 574500 -515.17649 -515.17649 19.977171 45.02157 6.4887285 8.4212148 -515.17649 0 574600 -515.17653 -515.17653 0.8841883 2.1728691 -2.3254906 2.8051864 -515.17653 0 574700 -515.17654 -515.17654 1.3217 5.0336853 0.3828376 -1.4514228 -515.17654 0 574800 -515.17654 -515.17654 0.088009486 0.04744428 -0.031007685 0.24759186 -515.17654 0 574896 -515.17654 -515.17654 -0.004374955 0.00016922414 -0.010160324 -0.0031337651 -515.17654 0 Loop time of 0.477938 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168919007 -515.176535508 -515.176535508 Force two-norm initial, final = 1.1545 8.4548e-06 Force max component initial, final = 1.10196 8.05877e-06 Final line search alpha, max atom move = 1 8.05877e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3846 | 0.3846 | 0.3846 | 0.0 | 80.47 Neigh | 0.039877 | 0.039877 | 0.039877 | 0.0 | 8.34 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.15 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.10 Other | | 0.03783 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 574896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574896 -515.29085 -515.29085 -485.46168 122.92544 -134.74652 -1444.564 -515.29085 0 574900 -515.29497 -515.29497 -1315.2792 -1693.0769 -588.58396 -1664.1767 -515.29497 0 575000 -515.29882 -515.29882 18.027995 67.467985 23.698598 -37.082597 -515.29882 0 575100 -515.29892 -515.29892 -2.9289921 -10.971895 -7.4326697 9.6175882 -515.29892 0 575200 -515.29892 -515.29892 0.31844924 -1.9550666 -1.1758366 4.0862509 -515.29892 0 575300 -515.29893 -515.29893 -0.13799903 -0.41457268 0.45481166 -0.45423608 -515.29893 0 575400 -515.29893 -515.29893 0.064104357 0.045536836 0.078702046 0.068074188 -515.29893 0 575500 -515.29893 -515.29893 0.033592296 0.027341793 0.04008211 0.033352986 -515.29893 0 575552 -515.29893 -515.29893 0.0061229308 0.028016384 -0.0036429782 -0.0060046134 -515.29893 0 Loop time of 0.627867 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 = -515.290848481 -515.298925414 -515.298925414 Force two-norm initial, final = 1.2065 3.79598e-05 Force max component initial, final = 1.14568 2.22039e-05 Final line search alpha, max atom move = 1 2.22039e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50208 | 0.50208 | 0.50208 | 0.0 | 79.97 Neigh | 0.056019 | 0.056019 | 0.056019 | 0.0 | 8.92 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 3.15 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.04927 | | | 7.85 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 142 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 : 575552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575552 -515.41803 -515.41803 -487.57485 138.09841 -124.64559 -1476.1774 -515.41803 0 575600 -515.42601 -515.42601 -84.258453 -73.300732 -180.52143 1.0468048 -515.42601 0 575700 -515.42645 -515.42645 0.030291715 1.4078447 1.3912378 -2.7082074 -515.42645 0 575800 -515.42645 -515.42645 -2.1747383 -0.81645037 -2.3387453 -3.3690193 -515.42645 0 575900 -515.42645 -515.42645 -0.46358437 -1.3799398 -0.55642765 0.54561434 -515.42645 0 576000 -515.42645 -515.42645 -0.22854957 -0.29535497 -0.18393583 -0.2063579 -515.42645 0 576100 -515.42645 -515.42645 -3.4062927e-05 -0.00020866507 0.00021889124 -0.00011241495 -515.42645 0 576110 -515.42645 -515.42645 -0.00028764434 9.5511332e-05 -0.00073080722 -0.00022763712 -515.42645 0 Loop time of 0.502271 on 1 procs for 558 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 = -515.418025811 -515.426452845 -515.426452845 Force two-norm initial, final = 1.23483 7.8643e-07 Force max component initial, final = 1.17015 5.79079e-07 Final line search alpha, max atom move = 1 5.79079e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42258 | 0.42258 | 0.42258 | 0.0 | 84.13 Neigh | 0.023161 | 0.023161 | 0.023161 | 0.0 | 4.61 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 2.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.10 Other | | 0.04098 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 59 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 : 576110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576110 -515.54594 -515.54594 -613.44218 -11.132255 -105.02227 -1724.172 -515.54594 0 576200 -515.55672 -515.55672 -8.0569423 -4.4285371 -0.0052131672 -19.737077 -515.55672 0 576300 -515.55685 -515.55685 -0.3097717 -0.76926834 0.071033868 -0.23108064 -515.55685 0 576400 -515.55686 -515.55686 -0.35913152 -0.13198777 -0.27541938 -0.66998741 -515.55686 0 576500 -515.55686 -515.55686 0.0041059272 -0.010428132 0.017314459 0.0054314541 -515.55686 0 576558 -515.55686 -515.55686 -0.0001752551 -0.0047707281 0.0046997534 -0.00045479055 -515.55686 0 Loop time of 0.414613 on 1 procs for 448 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545937096 -515.556856139 -515.556856139 Force two-norm initial, final = 1.42319 5.37603e-06 Force max component initial, final = 1.36606 3.7767e-06 Final line search alpha, max atom move = 1 3.7767e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 80.45 Neigh | 0.035294 | 0.035294 | 0.035294 | 0.0 | 8.51 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 3.13 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.10 Other | | 0.03233 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 576558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576558 -515.68012 -515.68012 -768.56571 -265.95236 -102.23523 -1937.5095 -515.68012 0 576600 -515.69145 -515.69145 -12.13202 -79.060599 8.7510983 33.913442 -515.69145 0 576700 -515.69248 -515.69248 -1.210323 -5.4649413 -0.95055077 2.784523 -515.69248 0 576800 -515.69248 -515.69248 -0.16447809 -0.15084839 -0.83810043 0.49551454 -515.69248 0 576900 -515.69248 -515.69248 0.095908767 0.93310642 0.90885445 -1.5542346 -515.69248 0 576998 -515.69248 -515.69248 0.055086386 0.10809538 0.041917433 0.015246347 -515.69248 0 Loop time of 0.418672 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 = -515.680122787 -515.692483852 -515.692483852 Force two-norm initial, final = 1.60441 9.93305e-05 Force max component initial, final = 1.5341 8.55192e-05 Final line search alpha, max atom move = 1 8.55192e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33237 | 0.33237 | 0.33237 | 0.0 | 79.39 Neigh | 0.039217 | 0.039217 | 0.039217 | 0.0 | 9.37 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.22 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.10 Other | | 0.03312 | | | 7.91 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: 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 = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576998 -515.81545 -515.81545 -754.98554 -422.50441 -69.957616 -1772.4946 -515.81545 0 577000 -515.81597 -515.81597 -164.23109 -277.44283 -338.43428 123.18385 -515.81597 0 577100 -515.82493 -515.82493 1.0986031 4.7873835 2.9830676 -4.4746418 -515.82493 0 577200 -515.82496 -515.82496 5.8267763 6.1225011 0.58716084 10.770667 -515.82496 0 577300 -515.82496 -515.82496 1.3829377 -1.9888284 3.2849612 2.8526803 -515.82496 0 577400 -515.82496 -515.82496 0.17953263 0.31877767 0.46464175 -0.24482151 -515.82496 0 577500 -515.82496 -515.82496 -0.0040211488 -0.26226471 -0.11909588 0.36929715 -515.82496 0 577600 -515.82496 -515.82496 -0.026196431 0.043487413 0.11175616 -0.23383287 -515.82496 0 577652 -515.82496 -515.82496 0.083200326 0.062553153 0.058864828 0.128183 -515.82496 0 Loop time of 0.615638 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815453628 -515.824961365 -515.824961365 Force two-norm initial, final = 1.49425 0.000145051 Force max component initial, final = 1.40246 0.00010143 Final line search alpha, max atom move = 1 0.00010143 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50842 | 0.50842 | 0.50842 | 0.0 | 82.58 Neigh | 0.036152 | 0.036152 | 0.036152 | 0.0 | 5.87 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 3.08 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.11 Other | | 0.05132 | | | 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: 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 = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577652 -515.93594 -515.93594 -628.81546 -502.10312 29.07339 -1413.4167 -515.93594 0 577700 -515.94154 -515.94154 -17.022295 33.869467 -30.590247 -54.346106 -515.94154 0 577800 -515.94193 -515.94193 10.747323 34.361924 4.1850776 -6.3050333 -515.94193 0 577900 -515.94194 -515.94194 0.53847823 -1.549754 -1.5603654 4.7255541 -515.94194 0 578000 -515.94194 -515.94194 0.24374482 1.1136942 -0.50862718 0.12616744 -515.94194 0 578100 -515.94194 -515.94194 -0.22250417 -0.24135884 -0.36850225 -0.0576514 -515.94194 0 578200 -515.94194 -515.94194 0.45369956 0.50173823 0.55582103 0.30353943 -515.94194 0 578300 -515.94194 -515.94194 -0.13804555 -0.019416435 -0.032755219 -0.361965 -515.94194 0 578400 -515.94194 -515.94194 0.0031468024 0.1152156 -0.28483975 0.17906456 -515.94194 0 578411 -515.94194 -515.94194 0.0044966705 0.00038984804 0.0054121726 0.0076879909 -515.94194 0 Loop time of 0.724709 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93593745 -515.941942838 -515.941942838 Force two-norm initial, final = 1.23083 2.18654e-05 Force max component initial, final = 1.1177 6.07975e-06 Final line search alpha, max atom move = 1 6.07975e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60103 | 0.60103 | 0.60103 | 0.0 | 82.93 Neigh | 0.040943 | 0.040943 | 0.040943 | 0.0 | 5.65 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 3.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.10 Other | | 0.06001 | | | 8.28 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: 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 = 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 : 578411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578411 -516.02789 -516.02789 -437.75094 -511.48404 185.35668 -987.12547 -516.02789 0 578500 -516.03078 -516.03078 -12.90889 -13.773737 3.0164873 -27.96942 -516.03078 0 578600 -516.0308 -516.0308 -1.3446803 -1.8806728 0.23741541 -2.3907836 -516.0308 0 578700 -516.0308 -516.0308 -3.7655635 -4.4378252 -3.3453537 -3.5135116 -516.0308 0 578768 -516.0308 -516.0308 -0.003762802 -0.0052070889 -0.016765964 0.010684647 -516.0308 0 Loop time of 0.341567 on 1 procs for 357 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 = -516.027891656 -516.030799064 -516.030799064 Force two-norm initial, final = 0.921889 2.52879e-05 Force max component initial, final = 0.780259 1.32466e-05 Final line search alpha, max atom move = 1 1.32466e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27113 | 0.27113 | 0.27113 | 0.0 | 79.38 Neigh | 0.032302 | 0.032302 | 0.032302 | 0.0 | 9.46 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.09 Other | | 0.02682 | | | 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: 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 = 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 : 578768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578768 -516.08228 -516.08228 -251.26209 -525.27194 330.10609 -558.62044 -516.08228 0 578800 -516.08319 -516.08319 22.505468 99.601469 -56.91795 24.832884 -516.08319 0 578900 -516.08325 -516.08325 0.091909128 5.7283849 -2.83395 -2.6187075 -516.08325 0 579000 -516.08325 -516.08325 0.28939722 0.30735309 0.33107964 0.22975893 -516.08325 0 579100 -516.08325 -516.08325 0.0046588682 0.005648437 -0.0074344666 0.015762634 -516.08325 0 579155 -516.08325 -516.08325 0.027891956 0.031123854 0.037338645 0.015213367 -516.08325 0 Loop time of 0.417553 on 1 procs for 387 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 = -516.082283132 -516.083254407 -516.083254407 Force two-norm initial, final = 0.67366 4.02944e-05 Force max component initial, final = 0.441432 2.9495e-05 Final line search alpha, max atom move = 1 2.9495e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34645 | 0.34645 | 0.34645 | 0.0 | 82.97 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 5.05 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.11 Other | | 0.0368 | | | 8.81 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 = 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 : 579155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579155 -516.09745 -516.09745 -87.372427 -533.96914 434.53471 -162.68284 -516.09745 0 579200 -516.09761 -516.09761 1.6090558 -3.2766577 5.62385 2.479975 -516.09761 0 579300 -516.09761 -516.09761 -0.20693978 -0.069044387 -0.73744868 0.18567371 -516.09761 0 579400 -516.09761 -516.09761 -0.7487134 -0.077782139 -0.32251718 -1.8458409 -516.09761 0 579500 -516.09761 -516.09761 -0.19233062 -0.50939324 -0.13136501 0.063766392 -516.09761 0 579600 -516.09761 -516.09761 -5.576685e-05 -6.8870651e-05 -6.6067934e-05 -3.2361964e-05 -516.09761 0 579676 -516.09761 -516.09761 4.3567185e-06 4.2230783e-06 4.354283e-06 4.4927941e-06 -516.09761 0 Loop time of 0.578649 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 = -516.097445338 -516.097612314 -516.097612314 Force two-norm initial, final = 0.560307 6.42884e-09 Force max component initial, final = 0.42189 3.54976e-09 Final line search alpha, max atom move = 1 3.54976e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 85.40 Neigh | 0.012446 | 0.012446 | 0.012446 | 0.0 | 2.15 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05424 | | | 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 = 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 : 579676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579676 -516.07806 -516.07806 61.543284 -494.27679 496.13207 182.77457 -516.07806 0 579700 -516.07824 -516.07824 -4.4046544 0.82992684 -6.1629448 -7.8809453 -516.07824 0 579800 -516.07825 -516.07825 0.93712463 1.5221178 1.0255256 0.26373047 -516.07825 0 579900 -516.07825 -516.07825 0.29608954 0.20362978 0.3272285 0.35741033 -516.07825 0 580000 -516.07825 -516.07825 -0.00074123182 -1.1467791e-05 -0.0056785148 0.0034662871 -516.07825 0 580100 -516.07825 -516.07825 -1.053114e-06 -8.8751737e-07 -1.342769e-06 -9.2905552e-07 -516.07825 0 580200 -516.07825 -516.07825 9.1076961e-09 3.020288e-08 -2.1666124e-08 1.8786331e-08 -516.07825 0 580207 -516.07825 -516.07825 -1.0142009e-09 -1.0608456e-09 -9.8916151e-10 -9.9259543e-10 -516.07825 0 Loop time of 0.473937 on 1 procs for 531 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 = -516.078059276 -516.078253178 -516.078253178 Force two-norm initial, final = 0.573692 3.65447e-12 Force max component initial, final = 0.391976 8.68354e-13 Final line search alpha, max atom move = 1 8.68354e-13 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41235 | 0.41235 | 0.41235 | 0.0 | 87.00 Neigh | 0.0057552 | 0.0057552 | 0.0057552 | 0.0 | 1.21 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 2.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.11 Other | | 0.04175 | | | 8.81 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 : 580207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580207 -516.03355 -516.03355 210.27554 -361.27829 521.56463 470.54027 -516.03355 0 580300 -516.03426 -516.03426 2.645104 2.4481598 2.3443702 3.1427821 -516.03426 0 580400 -516.03426 -516.03426 0.2324528 -0.69135883 0.48977532 0.8989419 -516.03426 0 580500 -516.03426 -516.03426 -1.2021764 -0.33683931 -2.0419638 -1.2277262 -516.03426 0 580600 -516.03426 -516.03426 -0.071168994 -0.097723991 -0.040400159 -0.075382831 -516.03426 0 580686 -516.03426 -516.03426 -3.3377214e-06 -0.0001183372 0.00012270982 -1.4385781e-05 -516.03426 0 Loop time of 0.439405 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 = -516.033553713 -516.034257479 -516.034257479 Force two-norm initial, final = 0.634796 1.7022e-07 Force max component initial, final = 0.412084 9.6945e-08 Final line search alpha, max atom move = 1 9.6945e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37139 | 0.37139 | 0.37139 | 0.0 | 84.52 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.90 Comm | 0.013035 | 0.013035 | 0.013035 | 0.0 | 2.97 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.03725 | | | 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: 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 = 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 : 580686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580686 -515.97651 -515.97651 370.63438 -107.53131 518.92671 700.50775 -515.97651 0 580700 -515.97765 -515.97765 -138.24966 -286.8212 -5.4271877 -122.50061 -515.97765 0 580800 -515.97792 -515.97792 -8.2534136 -10.338274 -16.613399 2.1914324 -515.97792 0 580900 -515.97793 -515.97793 -4.6532132 -4.0619045 -3.0208524 -6.8768828 -515.97793 0 581000 -515.97793 -515.97793 0.83028168 0.29711811 0.38846964 1.8052573 -515.97793 0 581100 -515.97793 -515.97793 0.19843578 0.065536992 0.42764934 0.10212101 -515.97793 0 581198 -515.97793 -515.97793 -0.0002426099 -0.00088693577 -0.00048421821 0.00064332427 -515.97793 0 Loop time of 0.481795 on 1 procs for 512 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.976507514 -515.977928763 -515.977928763 Force two-norm initial, final = 0.714265 2.63858e-06 Force max component initial, final = 0.553533 7.01081e-07 Final line search alpha, max atom move = 1 7.01081e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3962 | 0.3962 | 0.3962 | 0.0 | 82.23 Neigh | 0.029997 | 0.029997 | 0.029997 | 0.0 | 6.23 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04009 | | | 8.32 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: 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 = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581198 -515.92078 -515.92078 518.99389 207.99313 488.16415 860.82439 -515.92078 0 581200 -515.92092 -515.92092 -12.013258 136.10444 28.014511 -200.15873 -515.92092 0 581300 -515.92286 -515.92286 -31.43536 -35.481197 -32.575703 -26.24918 -515.92286 0 581400 -515.92287 -515.92287 1.9929169 2.1861241 -0.33545927 4.128086 -515.92287 0 581500 -515.92287 -515.92287 0.72179671 -0.15623144 0.68184928 1.6397723 -515.92287 0 581600 -515.92287 -515.92287 0.019138568 0.093863407 0.068128306 -0.10457601 -515.92287 0 581700 -515.92287 -515.92287 -0.0067667326 -0.0046177855 -0.00708953 -0.0085928822 -515.92287 0 581795 -515.92287 -515.92287 9.6166407e-05 0.0011616205 0.00023344509 -0.0011065664 -515.92287 0 Loop time of 0.626309 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920780934 -515.922872787 -515.922872787 Force two-norm initial, final = 0.823719 1.35606e-06 Force max component initial, final = 0.680368 9.18381e-07 Final line search alpha, max atom move = 1 9.18381e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51904 | 0.51904 | 0.51904 | 0.0 | 82.87 Neigh | 0.031221 | 0.031221 | 0.031221 | 0.0 | 4.98 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.07 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.05602 | | | 8.94 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 = 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 : 581795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581795 -515.8769 -515.8769 520.03379 268.6798 406.43042 884.99115 -515.8769 0 581800 -515.87812 -515.87812 -272.51068 -305.77431 -281.40864 -230.34909 -515.87812 0 581900 -515.87898 -515.87898 5.0478201 25.418224 -18.964849 8.690085 -515.87898 0 582000 -515.87899 -515.87899 0.88189698 1.5365212 1.3051269 -0.19595716 -515.87899 0 582100 -515.87899 -515.87899 -0.029297526 -0.011667601 0.028257089 -0.10448207 -515.87899 0 582152 -515.87899 -515.87899 -0.00048007853 0.0053353838 0.00050312495 -0.0072787444 -515.87899 0 Loop time of 0.351688 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876896922 -515.878993509 -515.878993509 Force two-norm initial, final = 0.820909 8.06515e-06 Force max component initial, final = 0.699701 5.75516e-06 Final line search alpha, max atom move = 1 5.75516e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27801 | 0.27801 | 0.27801 | 0.0 | 79.05 Neigh | 0.033451 | 0.033451 | 0.033451 | 0.0 | 9.51 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 3.27 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.10 Other | | 0.02832 | | | 8.05 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 = 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 : 582152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582152 -515.84463 -515.84463 328.53725 -68.15841 284.69374 769.07642 -515.84463 0 582200 -515.84591 -515.84591 -15.418238 -45.100386 -5.9807835 4.8264563 -515.84591 0 582300 -515.84601 -515.84601 -4.160676 -5.6361076 0.43188896 -7.2778093 -515.84601 0 582400 -515.84601 -515.84601 -2.6233761 -3.4900711 -3.4515282 -0.92852897 -515.84601 0 582500 -515.84601 -515.84601 -0.093532543 -0.52600835 0.2989908 -0.053580078 -515.84601 0 582600 -515.84601 -515.84601 -0.073435935 -0.056495743 -0.078819505 -0.084992555 -515.84601 0 582700 -515.84601 -515.84601 0.00039090061 -0.00020860451 0.00074497933 0.00063632701 -515.84601 0 582800 -515.84601 -515.84601 0.00094633204 0.0011506537 0.00099685924 0.00069148316 -515.84601 0 582869 -515.84601 -515.84601 6.6924663e-05 0.00042010114 -0.00025748181 3.8154657e-05 -515.84601 0 Loop time of 0.646748 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844628748 -515.84601363 -515.84601363 Force two-norm initial, final = 0.665589 3.92528e-07 Force max component initial, final = 0.608263 3.32355e-07 Final line search alpha, max atom move = 1 3.32355e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53949 | 0.53949 | 0.53949 | 0.0 | 83.42 Neigh | 0.034009 | 0.034009 | 0.034009 | 0.0 | 5.26 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.02 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.11 Other | | 0.0529 | | | 8.18 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: 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 = 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 : 582869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582869 -515.81998 -515.81998 240.66323 -170.14387 192.06195 700.07162 -515.81998 0 582900 -515.82086 -515.82086 -160.30986 -35.753465 -246.7062 -198.46991 -515.82086 0 583000 -515.82099 -515.82099 1.1760812 13.42234 2.5702432 -12.46434 -515.82099 0 583100 -515.82099 -515.82099 0.15724594 -0.074425824 0.10446238 0.44170127 -515.82099 0 583200 -515.82099 -515.82099 0.024595976 -0.008580301 0.13718688 -0.054818648 -515.82099 0 583300 -515.82099 -515.82099 -0.00092497174 -0.011534439 0.0028962715 0.0058632527 -515.82099 0 583358 -515.82099 -515.82099 0.0021960875 0.0075552047 -0.0088341317 0.0078671897 -515.82099 0 Loop time of 0.435522 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81997948 -515.820992887 -515.820992887 Force two-norm initial, final = 0.598501 1.11576e-05 Force max component initial, final = 0.553815 6.98992e-06 Final line search alpha, max atom move = 1 6.98992e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35962 | 0.35962 | 0.35962 | 0.0 | 82.57 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 6.22 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 3.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03493 | | | 8.02 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: 19510 ave 19510 max 19510 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 : 583358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583358 -515.80463 -515.80463 250.01455 -43.574329 117.31318 676.30479 -515.80463 0 583400 -515.80535 -515.80535 -43.631451 -52.329235 -56.26855 -22.296569 -515.80535 0 583500 -515.80547 -515.80547 -1.2536972 -1.7276638 -3.8015724 1.7681447 -515.80547 0 583600 -515.80547 -515.80547 0.17719393 -0.53658725 -0.64610702 1.7142761 -515.80547 0 583700 -515.80547 -515.80547 0.88863842 0.4619962 1.0420937 1.1618253 -515.80547 0 583782 -515.80547 -515.80547 -0.014813152 -0.0097731474 -0.006027139 -0.02863917 -515.80547 0 Loop time of 0.374026 on 1 procs for 424 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 = -515.804634758 -515.805472141 -515.805472141 Force two-norm initial, final = 0.549687 5.5882e-05 Force max component initial, final = 0.535118 2.26584e-05 Final line search alpha, max atom move = 1 2.26584e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3022 | 0.3022 | 0.3022 | 0.0 | 80.80 Neigh | 0.029875 | 0.029875 | 0.029875 | 0.0 | 7.99 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 3.15 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.02972 | | | 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: 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 = 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 : 583782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583782 -515.80024 -515.80024 255.25731 88.585509 44.967405 632.21903 -515.80024 0 583800 -515.80069 -515.80069 23.875497 22.660051 -31.497269 80.463709 -515.80069 0 583900 -515.80087 -515.80087 -5.0846297 5.3262061 -13.432284 -7.1478115 -515.80087 0 584000 -515.80088 -515.80088 -0.96797458 -2.1726676 0.25225349 -0.98350965 -515.80088 0 584100 -515.80088 -515.80088 -0.38264128 -0.76944093 -0.54800394 0.16952105 -515.80088 0 584200 -515.80088 -515.80088 -0.0093008823 -0.024522102 0.053859038 -0.057239584 -515.80088 0 584239 -515.80088 -515.80088 4.3770429e-05 0.00067243176 0.00053718848 -0.001078309 -515.80088 0 Loop time of 0.406031 on 1 procs for 457 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 = -515.800244099 -515.80087559 -515.80087559 Force two-norm initial, final = 0.509724 3.7773e-06 Force max component initial, final = 0.500333 8.70035e-07 Final line search alpha, max atom move = 1 8.70035e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33123 | 0.33123 | 0.33123 | 0.0 | 81.58 Neigh | 0.02872 | 0.02872 | 0.02872 | 0.0 | 7.07 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.10 Other | | 0.03281 | | | 8.08 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: 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 : 584239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584239 -515.80655 -515.80655 240.053 210.66993 -25.284176 534.77325 -515.80655 0 584300 -515.80697 -515.80697 33.164837 -14.041379 23.425268 90.110621 -515.80697 0 584400 -515.807 -515.807 -0.76154128 0.70077057 0.42947394 -3.4148683 -515.807 0 584500 -515.807 -515.807 -0.15064514 -0.41284824 0.099177934 -0.13826511 -515.807 0 584600 -515.807 -515.807 1.8206399 1.4149457 2.0015117 2.0454623 -515.807 0 584700 -515.807 -515.807 0.25044043 0.20736409 0.55128316 -0.0073259532 -515.807 0 584800 -515.807 -515.807 -0.015327739 -0.020982088 -0.013652633 -0.011348495 -515.807 0 584876 -515.807 -515.807 0.00021371504 0.00032508473 0.001812494 -0.0014964336 -515.807 0 Loop time of 0.544719 on 1 procs for 637 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 = -515.806545531 -515.806997827 -515.806997827 Force two-norm initial, final = 0.457818 7.00866e-06 Force max component initial, final = 0.423297 1.71233e-06 Final line search alpha, max atom move = 1 1.71233e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4604 | 0.4604 | 0.4604 | 0.0 | 84.52 Neigh | 0.021923 | 0.021923 | 0.021923 | 0.0 | 4.02 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.00 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.04538 | | | 8.33 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 = 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 : 584876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584876 -515.82146 -515.82146 170.46631 280.00144 -100.78181 332.17929 -515.82146 0 584900 -515.82161 -515.82161 -5.5560666 -2.995311 -3.9882673 -9.6846216 -515.82161 0 585000 -515.82165 -515.82165 4.3916497 6.8538809 2.2792192 4.041849 -515.82165 0 585100 -515.82165 -515.82165 -0.13346586 -0.65513709 -0.20254284 0.45728235 -515.82165 0 585200 -515.82165 -515.82165 -0.0071424653 -0.045841427 -0.018310173 0.042724203 -515.82165 0 585262 -515.82165 -515.82165 -0.00088682387 -0.00086911927 -0.0010765163 -0.000714836 -515.82165 0 Loop time of 0.394709 on 1 procs for 386 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 = -515.821463383 -515.821653376 -515.821653376 Force two-norm initial, final = 0.356983 6.77678e-06 Force max component initial, final = 0.262989 1.90962e-06 Final line search alpha, max atom move = 1 1.90962e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31416 | 0.31416 | 0.31416 | 0.0 | 79.59 Neigh | 0.033838 | 0.033838 | 0.033838 | 0.0 | 8.57 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 3.10 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.10 Other | | 0.03402 | | | 8.62 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 = 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 : 585262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585262 -515.84303 -515.84303 -56.731348 50.54164 -204.59596 -16.139721 -515.84303 0 585300 -515.8433 -515.8433 -2.0267308 -6.2693535 -2.3170671 2.5062283 -515.8433 0 585400 -515.8433 -515.8433 0.61905063 0.43164102 0.91390957 0.5116013 -515.8433 0 585500 -515.8433 -515.8433 -0.10247341 0.099250949 -0.44611789 0.039446722 -515.8433 0 585600 -515.8433 -515.8433 -0.0061527668 -0.044200426 0.057372277 -0.031630151 -515.8433 0 585640 -515.8433 -515.8433 0.0062598202 0.00075377308 0.011547188 0.0064784996 -515.8433 0 Loop time of 0.399578 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843027654 -515.843297738 -515.843297738 Force two-norm initial, final = 0.191011 1.24531e-05 Force max component initial, final = 0.161999 9.14323e-06 Final line search alpha, max atom move = 1 9.14323e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34416 | 0.34416 | 0.34416 | 0.0 | 86.13 Neigh | 0.0036716 | 0.0036716 | 0.0036716 | 0.0 | 0.92 Comm | 0.012087 | 0.012087 | 0.012087 | 0.0 | 3.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.03911 | | | 9.79 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 = 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 : 585640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585640 -515.8738 -515.8738 -324.17588 -301.56148 -314.85204 -356.11411 -515.8738 0 585700 -515.8747 -515.8747 -8.3538852 -15.093994 1.4688121 -11.436473 -515.8747 0 585800 -515.87472 -515.87472 -0.81549828 -1.5009436 -1.0279524 0.082401222 -515.87472 0 585900 -515.87472 -515.87472 -0.019450543 0.041807038 -0.035900443 -0.064258225 -515.87472 0 586000 -515.87472 -515.87472 -0.00054543853 0.0029802413 0.0029844655 -0.0076010224 -515.87472 0 586100 -515.87472 -515.87472 -0.00010198542 -8.8537029e-05 -0.0001053384 -0.00011208082 -515.87472 0 586200 -515.87472 -515.87472 -1.6979858e-07 -1.2824603e-07 5.3699467e-09 -3.8651966e-07 -515.87472 0 586224 -515.87472 -515.87472 -4.2695912e-09 5.316407e-09 -6.1491437e-09 -1.1976037e-08 -515.87472 0 Loop time of 0.563156 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 = -515.873802634 -515.874717384 -515.874717384 Force two-norm initial, final = 0.468408 2.48619e-11 Force max component initial, final = 0.281957 9.48091e-12 Final line search alpha, max atom move = 1 9.48091e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47245 | 0.47245 | 0.47245 | 0.0 | 83.89 Neigh | 0.020726 | 0.020726 | 0.020726 | 0.0 | 3.68 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.12 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.11 Other | | 0.05164 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 586224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586224 -515.91381 -515.91381 -366.36958 -243.09664 -370.80227 -485.20983 -515.91381 0 586300 -515.91494 -515.91494 -17.782282 -15.573768 -30.001137 -7.7719397 -515.91494 0 586400 -515.91495 -515.91495 -1.0889165 -1.8029566 -0.80816778 -0.6556252 -515.91495 0 586500 -515.91495 -515.91495 -0.45545367 0.36327453 -1.1969002 -0.53273535 -515.91495 0 586600 -515.91495 -515.91495 0.00051262264 0.0032353061 -0.0032456166 0.0015481785 -515.91495 0 586700 -515.91495 -515.91495 0.0012857068 0.0015700072 -0.00027047632 0.0025575895 -515.91495 0 586800 -515.91495 -515.91495 1.536881e-05 2.1870702e-05 -9.107427e-06 3.3343154e-05 -515.91495 0 586812 -515.91495 -515.91495 3.20923e-06 2.8814035e-06 1.9545922e-06 4.7916943e-06 -515.91495 0 Loop time of 0.545673 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 = -515.913809552 -515.914952588 -515.914952588 Force two-norm initial, final = 0.542515 4.98678e-09 Force max component initial, final = 0.384083 3.79256e-09 Final line search alpha, max atom move = 1 3.79256e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45566 | 0.45566 | 0.45566 | 0.0 | 83.50 Neigh | 0.025557 | 0.025557 | 0.025557 | 0.0 | 4.68 Comm | 0.016755 | 0.016755 | 0.016755 | 0.0 | 3.07 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.04702 | | | 8.62 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 = 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 : 586812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586812 -515.95363 -515.95363 -266.64967 32.340687 -386.65174 -445.63795 -515.95363 0 586900 -515.95441 -515.95441 10.494647 32.773168 20.31744 -21.606666 -515.95441 0 587000 -515.95442 -515.95442 -0.050155111 -0.20479903 -0.12848074 0.18281444 -515.95442 0 587100 -515.95442 -515.95442 0.054337601 -0.019034236 0.074883287 0.10716375 -515.95442 0 587200 -515.95442 -515.95442 -5.9673611e-05 -0.00012677166 -0.00054036074 0.00048811157 -515.95442 0 587300 -515.95442 -515.95442 1.1654073e-07 -4.1576822e-06 -2.8278212e-06 7.3351255e-06 -515.95442 0 587386 -515.95442 -515.95442 -6.443494e-08 -4.7715897e-07 4.6914001e-07 -1.8528585e-07 -515.95442 0 Loop time of 0.57007 on 1 procs for 574 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953629762 -515.954416154 -515.954416154 Force two-norm initial, final = 0.484101 5.51524e-10 Force max component initial, final = 0.352669 3.77523e-10 Final line search alpha, max atom move = 1 3.77523e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47504 | 0.47504 | 0.47504 | 0.0 | 83.33 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 4.45 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.11 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.05119 | | | 8.98 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 = 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 : 587386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587386 -515.98097 -515.98097 -136.66893 254.82797 -380.77491 -284.05985 -515.98097 0 587400 -515.98124 -515.98124 87.86357 130.70069 111.62139 21.268631 -515.98124 0 587500 -515.98128 -515.98128 -0.46379771 0.31347084 2.4980425 -4.2029064 -515.98128 0 587600 -515.98128 -515.98128 -0.37844693 -0.88098948 -0.89753976 0.64318844 -515.98128 0 587648 -515.98128 -515.98128 0.033972316 0.029589667 -0.070812378 0.14313966 -515.98128 0 Loop time of 0.314022 on 1 procs for 262 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 = -515.980965395 -515.981277745 -515.981277745 Force two-norm initial, final = 0.433042 0.000131385 Force max component initial, final = 0.301287 0.00011326 Final line search alpha, max atom move = 1 0.00011326 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25014 | 0.25014 | 0.25014 | 0.0 | 79.66 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 3.94 Comm | 0.0089781 | 0.0089781 | 0.0089781 | 0.0 | 2.86 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.09 Other | | 0.04218 | | | 13.43 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: 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 = 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 : 587648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587648 -515.98574 -515.98574 7.9432338 389.90388 -340.26575 -25.808421 -515.98574 0 587700 -515.9858 -515.9858 0.21164428 -1.7369191 1.5369334 0.83491847 -515.9858 0 587800 -515.9858 -515.9858 0.088059115 -0.078187793 0.11256571 0.22979942 -515.9858 0 587900 -515.9858 -515.9858 0.00011455738 -0.009324079 0.0024880566 0.0071796946 -515.9858 0 588000 -515.9858 -515.9858 5.921298e-06 4.8150324e-05 -6.947687e-05 3.909044e-05 -515.9858 0 588030 -515.9858 -515.9858 0.00025007121 0.00034952773 0.0001584263 0.00024225959 -515.9858 0 Loop time of 0.354137 on 1 procs for 382 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 = -515.985739496 -515.985795059 -515.985795059 Force two-norm initial, final = 0.410004 3.64603e-07 Force max component initial, final = 0.308487 2.7649e-07 Final line search alpha, max atom move = 1 2.7649e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31245 | 0.31245 | 0.31245 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097828 | 0.0097828 | 0.0097828 | 0.0 | 2.76 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.03142 | | | 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: 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 : 588030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588030 -515.9615 -515.9615 154.398 451.82917 -265.41263 276.77746 -515.9615 0 588100 -515.9618 -515.9618 10.766883 19.781668 -0.43104923 12.950031 -515.9618 0 588200 -515.9618 -515.9618 -2.4678472 -5.5618823 2.0493268 -3.8909863 -515.9618 0 588300 -515.9618 -515.9618 -0.048312059 -0.47679527 0.18075922 0.15109987 -515.9618 0 588400 -515.9618 -515.9618 0.0057729228 0.044320918 -0.016646045 -0.010356104 -515.9618 0 588466 -515.9618 -515.9618 0.0048055381 0.0095886775 0.0026260493 0.0022018876 -515.9618 0 Loop time of 0.403094 on 1 procs for 436 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 = -515.961498083 -515.961803614 -515.961803614 Force two-norm initial, final = 0.474618 1.98564e-05 Force max component initial, final = 0.357483 7.58577e-06 Final line search alpha, max atom move = 1 7.58577e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3362 | 0.3362 | 0.3362 | 0.0 | 83.40 Neigh | 0.019758 | 0.019758 | 0.019758 | 0.0 | 4.90 Comm | 0.012397 | 0.012397 | 0.012397 | 0.0 | 3.08 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03426 | | | 8.50 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 = 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 : 588466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588466 -515.90661 -515.90661 281.85011 461.07812 -162.16697 546.63918 -515.90661 0 588500 -515.90775 -515.90775 58.721188 77.24654 29.836401 69.080624 -515.90775 0 588600 -515.90783 -515.90783 -8.1329892 -11.691454 -5.5067584 -7.2007556 -515.90783 0 588700 -515.90783 -515.90783 -0.44049017 -0.10838917 0.39192962 -1.605011 -515.90783 0 588800 -515.90783 -515.90783 -0.35636507 0.88746723 -1.0687936 -0.88776886 -515.90783 0 588900 -515.90783 -515.90783 -7.6613972e-05 -0.00090759597 -0.0030586444 0.0037363985 -515.90783 0 589000 -515.90783 -515.90783 1.1168565e-05 -5.7021157e-05 0.00024432186 -0.000153795 -515.90783 0 589100 -515.90783 -515.90783 4.061043e-06 2.3758521e-05 -3.9342631e-06 -7.6411285e-06 -515.90783 0 589108 -515.90783 -515.90783 2.9930738e-06 4.0771794e-06 3.4367291e-06 1.4653129e-06 -515.90783 0 Loop time of 0.590925 on 1 procs for 642 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 = -515.906613919 -515.907826869 -515.907826869 Force two-norm initial, final = 0.601336 4.78388e-09 Force max component initial, final = 0.432532 3.22624e-09 Final line search alpha, max atom move = 1 3.22624e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50549 | 0.50549 | 0.50549 | 0.0 | 85.54 Neigh | 0.014739 | 0.014739 | 0.014739 | 0.0 | 2.49 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 3.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.11 Other | | 0.05217 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 589108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589108 -515.82479 -515.82479 377.38488 430.2826 -56.185465 758.05752 -515.82479 0 589200 -515.82754 -515.82754 -8.9002497 -8.6089155 -5.4242627 -12.667571 -515.82754 0 589300 -515.82755 -515.82755 3.7397531 3.6835655 2.5565712 4.9791226 -515.82755 0 589400 -515.82755 -515.82755 0.43481982 0.8062423 0.44195594 0.056261204 -515.82755 0 589500 -515.82755 -515.82755 0.10404557 0.035944237 0.17765134 0.098541118 -515.82755 0 589526 -515.82755 -515.82755 -0.0018605084 0.081470842 -0.030963109 -0.056089258 -515.82755 0 Loop time of 0.388051 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824793892 -515.827552123 -515.827552123 Force two-norm initial, final = 0.731089 8.24314e-05 Force max component initial, final = 0.59993 6.44897e-05 Final line search alpha, max atom move = 1 6.44897e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31595 | 0.31595 | 0.31595 | 0.0 | 81.42 Neigh | 0.026297 | 0.026297 | 0.026297 | 0.0 | 6.78 Comm | 0.012431 | 0.012431 | 0.012431 | 0.0 | 3.20 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.11 Other | | 0.03289 | | | 8.47 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 = 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 : 589526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589526 -515.72339 -515.72339 443.76126 356.0735 32.65035 942.55994 -515.72339 0 589600 -515.72776 -515.72776 17.00996 29.362003 20.687393 0.98048338 -515.72776 0 589700 -515.7278 -515.7278 0.093945128 0.40309206 -0.12568118 0.0044245114 -515.7278 0 589800 -515.7278 -515.7278 0.393722 0.58856087 0.075329231 0.51727589 -515.7278 0 589868 -515.7278 -515.7278 0.022643427 0.086963393 0.013560927 -0.032594038 -515.7278 0 Loop time of 0.309185 on 1 procs for 342 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 = -515.723385135 -515.727802039 -515.727802039 Force two-norm initial, final = 0.853552 8.80632e-05 Force max component initial, final = 0.746176 6.88672e-05 Final line search alpha, max atom move = 1 6.88672e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24822 | 0.24822 | 0.24822 | 0.0 | 80.28 Neigh | 0.025121 | 0.025121 | 0.025121 | 0.0 | 8.12 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 3.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.12 Other | | 0.02533 | | | 8.19 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 = 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 : 589868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589868 -515.60906 -515.60906 429.61286 177.8975 55.49975 1055.4413 -515.60906 0 589900 -515.6143 -515.6143 51.073678 113.36041 -7.387888 47.248514 -515.6143 0 590000 -515.61475 -515.61475 -0.88435131 2.4220007 -3.5984393 -1.4766153 -515.61475 0 590100 -515.61475 -515.61475 -1.3956025 -1.145994 0.26934933 -3.3101628 -515.61475 0 590200 -515.61475 -515.61475 0.67238546 0.41169875 1.1010954 0.50436224 -515.61475 0 590300 -515.61475 -515.61475 0.017202252 0.052242974 0.022038307 -0.022674525 -515.61475 0 590345 -515.61475 -515.61475 -0.0014995383 0.0022086196 -0.0084070653 0.0016998308 -515.61475 0 Loop time of 0.427379 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 = -515.609059982 -515.614752272 -515.614752272 Force two-norm initial, final = 0.914347 8.68178e-06 Force max component initial, final = 0.835842 6.66028e-06 Final line search alpha, max atom move = 1 6.66028e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35129 | 0.35129 | 0.35129 | 0.0 | 82.20 Neigh | 0.026737 | 0.026737 | 0.026737 | 0.0 | 6.26 Comm | 0.013442 | 0.013442 | 0.013442 | 0.0 | 3.15 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.11 Other | | 0.03534 | | | 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: 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 = 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 : 590345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590345 -515.48747 -515.48747 404.47375 6.180706 81.956152 1125.2844 -515.48747 0 590400 -515.49379 -515.49379 41.88619 31.290381 38.156858 56.211333 -515.49379 0 590500 -515.49399 -515.49399 0.56634762 3.7824914 1.285756 -3.3692046 -515.49399 0 590600 -515.494 -515.494 1.4110498 4.7410187 3.5496417 -4.0575111 -515.494 0 590700 -515.494 -515.494 1.726514 1.4225637 2.5850471 1.1719311 -515.494 0 590800 -515.494 -515.494 -0.034832001 -0.022369492 -0.065588773 -0.016537737 -515.494 0 590806 -515.494 -515.494 -0.028864713 -0.035778841 -0.027022609 -0.02379269 -515.494 0 Loop time of 0.506155 on 1 procs for 461 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 = -515.487474609 -515.493996032 -515.493996032 Force two-norm initial, final = 0.963496 4.8468e-05 Force max component initial, final = 0.891509 2.83611e-05 Final line search alpha, max atom move = 1 2.83611e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40011 | 0.40011 | 0.40011 | 0.0 | 79.05 Neigh | 0.045568 | 0.045568 | 0.045568 | 0.0 | 9.00 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 3.18 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.11 Other | | 0.04376 | | | 8.65 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 590806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590806 -515.36279 -515.36279 332.00546 -201.96589 70.930984 1127.0513 -515.36279 0 590900 -515.3693 -515.3693 55.32299 81.774118 9.702726 74.492126 -515.3693 0 591000 -515.36934 -515.36934 1.1509818 1.9120686 1.4357877 0.1050891 -515.36934 0 591100 -515.36934 -515.36934 0.35906025 0.64799806 0.054225518 0.37495716 -515.36934 0 591200 -515.36934 -515.36934 -0.053796675 -0.12497881 -0.30261794 0.26620673 -515.36934 0 591300 -515.36934 -515.36934 -0.0089743522 0.022731207 -0.031668669 -0.017985595 -515.36934 0 Loop time of 0.46199 on 1 procs for 494 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 = -515.362789018 -515.369344666 -515.369344666 Force two-norm initial, final = 0.976136 3.54703e-05 Force max component initial, final = 0.893281 2.51076e-05 Final line search alpha, max atom move = 1 2.51076e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3797 | 0.3797 | 0.3797 | 0.0 | 82.19 Neigh | 0.028166 | 0.028166 | 0.028166 | 0.0 | 6.10 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.14 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.11 Other | | 0.03903 | | | 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: 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 = 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 : 591300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591300 -515.23917 -515.23917 340.66397 -219.70937 99.664579 1142.0367 -515.23917 0 591400 -515.24576 -515.24576 0.58681727 6.4458025 -18.248781 13.56343 -515.24576 0 591500 -515.24579 -515.24579 -0.96295219 -0.45274117 -0.76659206 -1.6695233 -515.24579 0 591600 -515.24579 -515.24579 -0.34293458 -0.28599233 -0.47891017 -0.26390123 -515.24579 0 591700 -515.24579 -515.24579 0.096357992 -1.3790209 0.42224949 1.2458454 -515.24579 0 591800 -515.24579 -515.24579 0.00022770734 -0.0037887497 0.0020984771 0.0023733946 -515.24579 0 591900 -515.24579 -515.24579 9.0655704e-06 -1.0568782e-05 9.7901249e-05 -6.0135756e-05 -515.24579 0 591970 -515.24579 -515.24579 1.5462039e-06 2.1686588e-05 -1.1301257e-05 -5.7467185e-06 -515.24579 0 Loop time of 0.611745 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239170206 -515.245791282 -515.245791282 Force two-norm initial, final = 0.989403 3.99947e-08 Force max component initial, final = 0.905519 1.72057e-08 Final line search alpha, max atom move = 1 1.72057e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 82.60 Neigh | 0.036298 | 0.036298 | 0.036298 | 0.0 | 5.93 Comm | 0.019041 | 0.019041 | 0.019041 | 0.0 | 3.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.05033 | | | 8.23 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: 19510 ave 19510 max 19510 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 = 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 : 591970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591970 -515.2317 -515.2317 63.380122 14.594547 -24.628828 200.17465 -515.2317 0 592000 -515.2318 -515.2318 0.40741912 2.6717074 -0.90676532 -0.54268471 -515.2318 0 592100 -515.23181 -515.23181 0.10691023 0.24603471 0.35762996 -0.28293398 -515.23181 0 592200 -515.23181 -515.23181 0.09802961 -0.3040919 0.38758822 0.21059251 -515.23181 0 592300 -515.23181 -515.23181 0.030015087 -0.0019046967 0.072172507 0.019777449 -515.23181 0 592400 -515.23181 -515.23181 0.0054587614 0.0064405522 0.0037222499 0.0062134821 -515.23181 0 592472 -515.23181 -515.23181 1.8059399e-05 -7.7773161e-05 -3.9438895e-05 0.00017139025 -515.23181 0 Loop time of 0.463325 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231701337 -515.231809016 -515.231809016 Force two-norm initial, final = 0.164062 1.78545e-07 Force max component initial, final = 0.158786 1.35951e-07 Final line search alpha, max atom move = 1 1.35951e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39609 | 0.39609 | 0.39609 | 0.0 | 85.49 Neigh | 0.012423 | 0.012423 | 0.012423 | 0.0 | 2.68 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 2.96 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.11 Other | | 0.04047 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 592472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592472 -515.10894 -515.10894 397.64614 -155.12999 181.55213 1166.5163 -515.10894 0 592500 -515.11477 -515.11477 101.48622 125.28266 26.697343 152.47866 -515.11477 0 592600 -515.11571 -515.11571 -25.031358 2.1998759 -48.265946 -29.028003 -515.11571 0 592700 -515.11573 -515.11573 0.60024747 2.8616709 1.9061592 -2.9670877 -515.11573 0 592800 -515.11574 -515.11574 -0.25643387 -0.12791015 -0.52079477 -0.12059671 -515.11574 0 592900 -515.11574 -515.11574 -0.004364599 -0.0052802927 -0.0028718503 -0.004941654 -515.11574 0 593000 -515.11574 -515.11574 -1.2360168e-06 -3.2878923e-05 5.7791402e-08 2.9113081e-05 -515.11574 0 593016 -515.11574 -515.11574 -1.1950109e-05 -2.6908178e-05 5.2573926e-06 -1.4199542e-05 -515.11574 0 Loop time of 0.572655 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.108938102 -515.115735795 -515.115735795 Force two-norm initial, final = 1.00406 2.46403e-08 Force max component initial, final = 0.925387 2.136e-08 Final line search alpha, max atom move = 1 2.136e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45143 | 0.45143 | 0.45143 | 0.0 | 78.83 Neigh | 0.053542 | 0.053542 | 0.053542 | 0.0 | 9.35 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 3.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.11 Other | | 0.04795 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 593016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593016 -515.0074 -515.0074 414.5393 -49.244577 162.03653 1130.8259 -515.0074 0 593100 -515.01339 -515.01339 -9.6376563 -16.512789 -5.8458972 -6.5542832 -515.01339 0 593200 -515.01356 -515.01356 -0.047348621 -0.022607309 2.5957823 -2.7152209 -515.01356 0 593300 -515.01356 -515.01356 0.14874338 0.57513125 0.19053156 -0.31943268 -515.01356 0 593400 -515.01356 -515.01356 -0.12950957 0.48092883 -0.57903496 -0.29042257 -515.01356 0 593490 -515.01356 -515.01356 -0.00072698397 -0.0024231953 -0.0013427704 0.0015850138 -515.01356 0 Loop time of 0.494521 on 1 procs for 474 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007399369 -515.013562575 -515.013562575 Force two-norm initial, final = 0.959592 1.10621e-05 Force max component initial, final = 0.897525 2.65197e-06 Final line search alpha, max atom move = 1 2.65197e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39213 | 0.39213 | 0.39213 | 0.0 | 79.29 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 9.00 Comm | 0.016506 | 0.016506 | 0.016506 | 0.0 | 3.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04077 | | | 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: 19510 ave 19510 max 19510 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 : 593490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593490 -514.92428 -514.92428 451.5184 121.57393 136.19279 1096.7885 -514.92428 0 593500 -514.92811 -514.92811 -17.298482 -302.45748 158.77533 91.786701 -514.92811 0 593600 -514.92985 -514.92985 -4.0425062 -12.568637 -2.7218414 3.1629598 -514.92985 0 593700 -514.92986 -514.92986 2.1542679 1.4631617 5.6863268 -0.6866849 -514.92986 0 593800 -514.92986 -514.92986 -0.88862281 -1.6354751 0.14640396 -1.1767973 -514.92986 0 593900 -514.92986 -514.92986 -0.0012683562 0.0025755296 0.0018636606 -0.008244259 -514.92986 0 594000 -514.92986 -514.92986 -2.1326266e-06 -2.0790489e-06 -2.1552721e-06 -2.1635587e-06 -514.92986 0 594100 -514.92986 -514.92986 2.8493771e-09 8.3642635e-08 -5.6454195e-09 -6.9449084e-08 -514.92986 0 594162 -514.92986 -514.92986 6.7227188e-09 3.8550408e-09 1.9865224e-09 1.4326593e-08 -514.92986 0 Loop time of 0.677938 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924280083 -514.929858008 -514.929858008 Force two-norm initial, final = 0.926348 1.23076e-11 Force max component initial, final = 0.870965 1.13771e-11 Final line search alpha, max atom move = 1 1.13771e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55471 | 0.55471 | 0.55471 | 0.0 | 81.82 Neigh | 0.042456 | 0.042456 | 0.042456 | 0.0 | 6.26 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 3.15 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.05851 | | | 8.63 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 = 81 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 : 594162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594162 -514.86394 -514.86394 487.91531 316.35764 91.664397 1055.7239 -514.86394 0 594200 -514.86845 -514.86845 7.490382 -12.350749 22.02252 12.799375 -514.86845 0 594300 -514.86882 -514.86882 -4.2566544 -3.4682068 -6.8027335 -2.4990229 -514.86882 0 594400 -514.86882 -514.86882 1.2055339 1.3834109 0.5118701 1.7213206 -514.86882 0 594500 -514.86882 -514.86882 0.58072814 0.44832822 1.013996 0.27986019 -514.86882 0 594600 -514.86882 -514.86882 -0.035246162 0.1043872 -0.16444474 -0.045680947 -514.86882 0 594700 -514.86882 -514.86882 -0.00010018724 -0.0037996754 0.0024001251 0.0010989886 -514.86882 0 594800 -514.86882 -514.86882 0.0011729875 0.0017304209 0.0007559465 0.0010325953 -514.86882 0 594827 -514.86882 -514.86882 0.00034122173 0.00032092064 0.00032257013 0.00038017442 -514.86882 0 Loop time of 0.579132 on 1 procs for 665 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 = -514.863937135 -514.868823516 -514.868823516 Force two-norm initial, final = 0.912011 5.90636e-07 Force max component initial, final = 0.838825 3.02083e-07 Final line search alpha, max atom move = 1 3.02083e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48286 | 0.48286 | 0.48286 | 0.0 | 83.38 Neigh | 0.030259 | 0.030259 | 0.030259 | 0.0 | 5.22 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 3.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.10 Other | | 0.04746 | | | 8.20 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 = 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 : 594827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594827 -514.82724 -514.82724 409.29986 287.00557 25.314888 915.57911 -514.82724 0 594900 -514.83046 -514.83046 40.016173 -15.152391 73.723468 61.477443 -514.83046 0 595000 -514.83053 -514.83053 3.8596702 5.086822 3.6689103 2.8232784 -514.83053 0 595100 -514.83053 -514.83053 0.78354492 0.90554077 0.53758982 0.90750417 -514.83053 0 595200 -514.83053 -514.83053 -0.0093482678 0.11323708 -0.061687339 -0.079594544 -514.83053 0 595270 -514.83053 -514.83053 -0.016217947 -0.023372505 -0.009755696 -0.01552564 -514.83053 0 Loop time of 0.396145 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.827239935 -514.830529106 -514.830529106 Force two-norm initial, final = 0.785555 2.36622e-05 Force max component initial, final = 0.727896 1.85889e-05 Final line search alpha, max atom move = 1 1.85889e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32389 | 0.32389 | 0.32389 | 0.0 | 81.76 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 7.02 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.11 Other | | 0.03163 | | | 7.98 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 = 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 : 595270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595270 -514.80635 -514.80635 224.80205 10.849075 8.2134683 655.3436 -514.80635 0 595300 -514.80757 -514.80757 -21.409577 -54.03477 1.3992271 -11.593188 -514.80757 0 595400 -514.80779 -514.80779 -5.4247468 -4.3084742 -3.1884814 -8.7772848 -514.80779 0 595500 -514.80779 -514.80779 -2.2876628 -1.0979188 -1.5292262 -4.2358433 -514.80779 0 595600 -514.80779 -514.80779 -0.7065239 -0.70743785 -0.33058383 -1.08155 -514.80779 0 595700 -514.80779 -514.80779 0.033358869 0.058909288 0.052497145 -0.011329827 -514.80779 0 595715 -514.80779 -514.80779 -0.00049071416 0.023618997 0.022418238 -0.047509378 -514.80779 0 Loop time of 0.430283 on 1 procs for 445 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 = -514.806352364 -514.807789716 -514.807789716 Force two-norm initial, final = 0.533823 6.01244e-05 Force max component initial, final = 0.521255 3.77867e-05 Final line search alpha, max atom move = 1 3.77867e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34982 | 0.34982 | 0.34982 | 0.0 | 81.30 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 7.24 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 3.13 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.11 Other | | 0.03529 | | | 8.20 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: 19518 ave 19518 max 19518 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 : 595715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595715 -514.79553 -514.79553 134.69702 1.9894049 2.2644964 399.83717 -514.79553 0 595800 -514.796 -514.796 13.459552 21.713795 12.930452 5.7344075 -514.796 0 595900 -514.796 -514.796 -0.68717235 -1.4446807 1.4185316 -2.035368 -514.796 0 596000 -514.796 -514.796 -0.46306133 0.47570562 0.22448599 -2.0893756 -514.796 0 596100 -514.796 -514.796 0.18472668 0.19120871 0.072346752 0.29062458 -514.796 0 596200 -514.796 -514.796 -0.002319254 -0.0058401979 -0.0061444194 0.0050268553 -514.796 0 596226 -514.796 -514.796 0.010781592 0.0182799 0.013727607 0.00033726946 -514.796 0 Loop time of 0.437957 on 1 procs for 511 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 = -514.795528772 -514.796003249 -514.796003249 Force two-norm initial, final = 0.324578 1.82495e-05 Force max component initial, final = 0.318118 1.45464e-05 Final line search alpha, max atom move = 1 1.45464e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36676 | 0.36676 | 0.36676 | 0.0 | 83.74 Neigh | 0.022191 | 0.022191 | 0.022191 | 0.0 | 5.07 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.01 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.11 Other | | 0.0353 | | | 8.06 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: 19510 ave 19510 max 19510 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 = 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 : 596226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596226 -514.79375 -514.79375 27.456469 9.2940413 -6.7536497 79.829015 -514.79375 0 596300 -514.79377 -514.79377 -1.9472203 -3.2339846 -11.903744 9.2960676 -514.79377 0 596400 -514.79377 -514.79377 0.6189374 0.62323915 1.0031688 0.2304043 -514.79377 0 596500 -514.79377 -514.79377 -0.14905497 -0.58667093 -0.012172932 0.15167894 -514.79377 0 596600 -514.79377 -514.79377 -0.022642118 -0.023027928 -0.023699682 -0.021198744 -514.79377 0 596641 -514.79377 -514.79377 0.046420163 0.037993199 0.024820211 0.076447078 -514.79377 0 Loop time of 0.361069 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 = -514.793750496 -514.79376898 -514.79376898 Force two-norm initial, final = 0.0654848 7.12028e-05 Force max component initial, final = 0.0635236 6.08321e-05 Final line search alpha, max atom move = 1 6.08321e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31327 | 0.31327 | 0.31327 | 0.0 | 86.76 Neigh | 0.0063655 | 0.0063655 | 0.0063655 | 0.0 | 1.76 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 2.89 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.11 Other | | 0.03053 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 596641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596641 -514.80027 -514.80027 -79.867002 11.798532 -17.643608 -233.75593 -514.80027 0 596700 -514.80042 -514.80042 45.469106 8.9592554 58.320373 69.127691 -514.80042 0 596800 -514.80043 -514.80043 -0.82645034 -1.4321259 -1.4116281 0.36440295 -514.80043 0 596900 -514.80043 -514.80043 -0.77039031 -0.91965134 -0.2043408 -1.1871788 -514.80043 0 597000 -514.80043 -514.80043 0.19295133 0.42996183 0.35990395 -0.21101178 -514.80043 0 597100 -514.80043 -514.80043 0.02965897 -0.023829378 0.14947191 -0.036665624 -514.80043 0 597200 -514.80043 -514.80043 0.0063134439 0.0056233004 0.0057780906 0.0075389406 -514.80043 0 597255 -514.80043 -514.80043 0.0021908361 0.0021096259 0.0023656867 0.0020971956 -514.80043 0 Loop time of 0.550122 on 1 procs for 614 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 = -514.800274739 -514.800431659 -514.800431659 Force two-norm initial, final = 0.190396 3.1677e-06 Force max component initial, final = 0.186016 1.88237e-06 Final line search alpha, max atom move = 1 1.88237e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47522 | 0.47522 | 0.47522 | 0.0 | 86.38 Neigh | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.16 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 2.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04665 | | | 8.48 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 = 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 : 597255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597255 -514.81544 -514.81544 -167.59684 18.396559 -28.801423 -492.38566 -514.81544 0 597300 -514.81617 -514.81617 -1.5561661 38.516078 -10.389015 -32.795561 -514.81617 0 597400 -514.81624 -514.81624 0.36504437 -1.0109736 1.0326422 1.0734645 -514.81624 0 597500 -514.81624 -514.81624 2.0260992 1.5271026 3.5473205 1.0038745 -514.81624 0 597600 -514.81624 -514.81624 0.17229614 0.12787175 0.15320525 0.23581142 -514.81624 0 597700 -514.81624 -514.81624 -0.13598705 -0.10254797 -0.40314919 0.097736022 -514.81624 0 597758 -514.81624 -514.81624 0.00032596034 0.003420115 0.00040357841 -0.0028458124 -514.81624 0 Loop time of 0.469239 on 1 procs for 503 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.815442308 -514.816241105 -514.816241105 Force two-norm initial, final = 0.401358 3.89082e-06 Force max component initial, final = 0.39179 2.72069e-06 Final line search alpha, max atom move = 1 2.72069e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39365 | 0.39365 | 0.39365 | 0.0 | 83.89 Neigh | 0.021335 | 0.021335 | 0.021335 | 0.0 | 4.55 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.03958 | | | 8.43 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: 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 = 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 : 597758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597758 -514.84088 -514.84088 -289.46697 -81.57202 -38.499594 -748.32931 -514.84088 0 597800 -514.84276 -514.84276 22.11106 12.33921 11.001103 42.992866 -514.84276 0 597900 -514.84308 -514.84308 11.69389 21.344496 4.4320036 9.3051706 -514.84308 0 598000 -514.84309 -514.84309 -3.5565238 2.3478563 -8.1275852 -4.8898425 -514.84309 0 598100 -514.84309 -514.84309 -0.23547339 1.6193206 -0.18461681 -2.141124 -514.84309 0 598200 -514.84309 -514.84309 -0.22523099 0.017981888 -0.76783121 0.074156366 -514.84309 0 598300 -514.84309 -514.84309 0.0010790752 0.0046612176 -0.0036470701 0.0022230781 -514.84309 0 598400 -514.84309 -514.84309 0.0059624942 0.013295898 0.0012776891 0.0033138953 -514.84309 0 598483 -514.84309 -514.84309 1.6428729e-05 -0.0015540691 0.00067907347 0.00092428177 -514.84309 0 Loop time of 0.683697 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 = -514.840881136 -514.843089728 -514.843089728 Force two-norm initial, final = 0.614764 1.54576e-06 Force max component initial, final = 0.595316 1.23579e-06 Final line search alpha, max atom move = 1 1.23579e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54609 | 0.54609 | 0.54609 | 0.0 | 79.87 Neigh | 0.060045 | 0.060045 | 0.060045 | 0.0 | 8.78 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.20 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.05487 | | | 8.03 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: 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 = 140 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 : 598483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598483 -514.884 -514.884 -495.11193 -359.21294 -69.445125 -1056.6777 -514.884 0 598500 -514.8873 -514.8873 42.425582 60.835341 63.591042 2.8503633 -514.8873 0 598600 -514.88886 -514.88886 -103.47662 -40.614204 -240.56499 -29.250653 -514.88886 0 598700 -514.88902 -514.88902 1.3013891 3.6501809 0.89445449 -0.6404681 -514.88902 0 598800 -514.88902 -514.88902 0.7401176 0.79446929 5.08656 -3.6606765 -514.88902 0 598900 -514.88902 -514.88902 -0.19707728 0.084778755 -0.5394153 -0.1365953 -514.88902 0 598970 -514.88902 -514.88902 0.014853216 0.012902005 0.010895314 0.02076233 -514.88902 0 Loop time of 0.479608 on 1 procs for 487 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 = -514.884001631 -514.889021276 -514.889021276 Force two-norm initial, final = 0.913228 2.17123e-05 Force max component initial, final = 0.840277 1.65099e-05 Final line search alpha, max atom move = 1 1.65099e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36865 | 0.36865 | 0.36865 | 0.0 | 76.86 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 11.50 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 3.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.03709 | | | 7.73 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 = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598970 -514.95288 -514.95288 -556.6172 -290.67768 -140.89342 -1238.2805 -514.95288 0 599000 -514.9585 -514.9585 -39.94527 -29.318783 -83.257672 -7.2593556 -514.9585 0 599100 -514.95967 -514.95967 3.1669686 5.1759328 1.2431397 3.0818332 -514.95967 0 599200 -514.95968 -514.95968 5.4194603 4.4057441 8.1171099 3.735527 -514.95968 0 599300 -514.95968 -514.95968 -0.10364316 0.11459002 -0.29022118 -0.13529831 -514.95968 0 599400 -514.95968 -514.95968 -0.0039733265 -0.03951993 0.0031845313 0.024415419 -514.95968 0 599500 -514.95968 -514.95968 -0.0017287578 -0.0029433012 0.00089343825 -0.0031364103 -514.95968 0 599505 -514.95968 -514.95968 3.963145e-06 0.00030317577 -3.0156718e-05 -0.00026112962 -514.95968 0 Loop time of 0.486317 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95287862 -514.959680432 -514.959680432 Force two-norm initial, final = 1.04965 3.8858e-07 Force max component initial, final = 0.984035 2.40758e-07 Final line search alpha, max atom move = 1 2.40758e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39558 | 0.39558 | 0.39558 | 0.0 | 81.34 Neigh | 0.036818 | 0.036818 | 0.036818 | 0.0 | 7.57 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 3.11 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.03817 | | | 7.85 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: 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 = 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 : 599505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599505 -515.04526 -515.04526 -537.78696 -101.03371 -176.4745 -1335.8527 -515.04526 0 599600 -515.05272 -515.05272 -4.5398179 -2.2894505 4.4701491 -15.800152 -515.05272 0 599700 -515.05273 -515.05273 2.7093969 2.0350425 6.3879665 -0.29481842 -515.05273 0 599800 -515.05274 -515.05274 2.3661788 0.43327713 5.7968689 0.8683902 -515.05274 0 599900 -515.05274 -515.05274 0.10254844 0.19391597 0.19443279 -0.080703441 -515.05274 0 600000 -515.05274 -515.05274 1.5099607 0.54378918 2.1499165 1.8361764 -515.05274 0 600100 -515.05274 -515.05274 -0.0053021506 -0.0068157601 -0.004601241 -0.0044894506 -515.05274 0 600130 -515.05274 -515.05274 -0.0033867146 -0.0027910137 -0.0049318514 -0.0024372786 -515.05274 0 Loop time of 0.549223 on 1 procs for 625 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 = -515.045256658 -515.052736836 -515.052736836 Force two-norm initial, final = 1.11339 4.94846e-06 Force max component initial, final = 1.06082 3.91419e-06 Final line search alpha, max atom move = 1 3.91419e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45641 | 0.45641 | 0.45641 | 0.0 | 83.10 Neigh | 0.031758 | 0.031758 | 0.031758 | 0.0 | 5.78 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.04391 | | | 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: 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 = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600130 -515.15541 -515.15541 -531.15073 33.853931 -205.86397 -1421.4421 -515.15541 0 600200 -515.16319 -515.16319 -46.19139 -35.910293 -70.05036 -32.613518 -515.16319 0 600300 -515.16354 -515.16354 5.827283 13.00221 -0.99841036 5.478049 -515.16354 0 600400 -515.16355 -515.16355 -0.62977025 -1.3045606 -1.0781431 0.493393 -515.16355 0 600500 -515.16355 -515.16355 0.012433812 -0.0073231796 0.02469112 0.019933496 -515.16355 0 600600 -515.16355 -515.16355 -0.00087642802 -0.0041004512 9.270679e-05 0.0013784603 -515.16355 0 600700 -515.16355 -515.16355 -4.1520007e-08 -3.3509378e-07 1.5481614e-07 5.571762e-08 -515.16355 0 600714 -515.16355 -515.16355 -9.1221072e-07 -1.2012977e-06 -1.077999e-06 -4.5733554e-07 -515.16355 0 Loop time of 0.524883 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.15540876 -515.163545993 -515.163545993 Force two-norm initial, final = 1.18734 1.50122e-09 Force max component initial, final = 1.12805 9.52618e-10 Final line search alpha, max atom move = 1 9.52618e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4238 | 0.4238 | 0.4238 | 0.0 | 80.74 Neigh | 0.04304 | 0.04304 | 0.04304 | 0.0 | 8.20 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 3.13 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04097 | | | 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: 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 = 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 : 600714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600714 -515.27843 -515.27843 -530.55421 107.02502 -212.00101 -1486.6866 -515.27843 0 600800 -515.2869 -515.2869 70.271254 81.186593 5.5553802 124.07179 -515.2869 0 600900 -515.28706 -515.28706 2.379437 5.1441695 -0.81361583 2.8077572 -515.28706 0 601000 -515.28706 -515.28706 1.8311638 1.2696879 3.6833672 0.54043615 -515.28706 0 601100 -515.28707 -515.28707 0.25054406 -0.41289053 0.25875706 0.90576566 -515.28707 0 601200 -515.28707 -515.28707 0.578885 0.154285 0.25153055 1.3308395 -515.28707 0 601300 -515.28707 -515.28707 0.13510782 -0.13597244 0.09147119 0.44982471 -515.28707 0 601400 -515.28707 -515.28707 0.064316577 0.0021094626 0.15170437 0.039135901 -515.28707 0 601413 -515.28707 -515.28707 -0.043363233 -0.0048124036 -0.063039312 -0.062237984 -515.28707 0 Loop time of 0.637879 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.278431678 -515.287065407 -515.287065407 Force two-norm initial, final = 1.24704 9.36953e-05 Force max component initial, final = 1.17912 4.99774e-05 Final line search alpha, max atom move = 1 4.99774e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52256 | 0.52256 | 0.52256 | 0.0 | 81.92 Neigh | 0.0452 | 0.0452 | 0.0452 | 0.0 | 7.09 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 3.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.11 Other | | 0.04969 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 601413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601413 -515.40826 -515.40826 -514.59552 131.00875 -161.76355 -1513.0318 -515.40826 0 601500 -515.41704 -515.41704 1.4695494 21.702214 -23.723341 6.4297757 -515.41704 0 601600 -515.41711 -515.41711 -0.94449683 -5.035038 2.8444234 -0.64287594 -515.41711 0 601700 -515.41711 -515.41711 0.80163614 0.88988766 1.4441405 0.070880281 -515.41711 0 601800 -515.41711 -515.41711 1.0874141 0.054405124 1.701522 1.5063153 -515.41711 0 601900 -515.41711 -515.41711 -0.010835543 0.019303983 0.013224514 -0.065035127 -515.41711 0 602000 -515.41711 -515.41711 0.012489964 0.017213972 0.0022981262 0.017957794 -515.41711 0 602100 -515.41711 -515.41711 0.028261754 0.02892187 0.036137929 0.019725463 -515.41711 0 602112 -515.41711 -515.41711 0.050516963 0.015927511 0.084248962 0.051374417 -515.41711 0 Loop time of 0.626354 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408264662 -515.417113498 -515.417113498 Force two-norm initial, final = 1.26729 8.17041e-05 Force max component initial, final = 1.19935 6.67562e-05 Final line search alpha, max atom move = 1 6.67562e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51593 | 0.51593 | 0.51593 | 0.0 | 82.37 Neigh | 0.040922 | 0.040922 | 0.040922 | 0.0 | 6.53 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 3.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.11 Other | | 0.04944 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 602112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602112 -515.53935 -515.53935 -599.41042 32.897311 -85.779216 -1745.3494 -515.53935 0 602200 -515.54993 -515.54993 -6.1262874 -134.03914 66.147312 49.512966 -515.54993 0 602300 -515.5504 -515.5504 0.50718288 -3.89287 5.2658312 0.14858752 -515.5504 0 602400 -515.55041 -515.55041 -0.44647701 2.6874244 0.15502017 -4.1818756 -515.55041 0 602500 -515.55041 -515.55041 0.62122812 -1.3913325 5.1278867 -1.8728698 -515.55041 0 602600 -515.55041 -515.55041 -0.2775556 -0.75698721 0.57115252 -0.6468321 -515.55041 0 602700 -515.55041 -515.55041 0.076488275 0.28250094 -0.095542398 0.042506288 -515.55041 0 602800 -515.55041 -515.55041 0.038933446 0.090170761 0.098866026 -0.07223645 -515.55041 0 602900 -515.55041 -515.55041 0.018962552 -0.0048929634 0.050752121 0.011028499 -515.55041 0 602930 -515.55041 -515.55041 0.0011476819 -0.010349029 0.0068347722 0.0069573027 -515.55041 0 Loop time of 0.729781 on 1 procs for 818 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539353574 -515.550410246 -515.550410246 Force two-norm initial, final = 1.43957 1.1729e-05 Force max component initial, final = 1.38278 8.19235e-06 Final line search alpha, max atom move = 1 8.19235e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60808 | 0.60808 | 0.60808 | 0.0 | 83.32 Neigh | 0.040593 | 0.040593 | 0.040593 | 0.0 | 5.56 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 3.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.11 Other | | 0.05817 | | | 7.97 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: 19510 ave 19510 max 19510 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 = 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 : 602930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602930 -515.67549 -515.67549 -765.5462 -251.54062 -84.863454 -1960.2345 -515.67549 0 603000 -515.68771 -515.68771 -67.867333 -31.566434 -153.34952 -18.686045 -515.68771 0 603100 -515.68812 -515.68812 -1.8870085 -1.5165968 -10.401326 6.2568976 -515.68812 0 603200 -515.68813 -515.68813 -0.056656304 0.43097117 -1.4951288 0.89418875 -515.68813 0 603300 -515.68813 -515.68813 1.6556645 0.61152651 1.6711904 2.6842767 -515.68813 0 603400 -515.68813 -515.68813 0.25281333 -0.15400372 0.6658196 0.24662412 -515.68813 0 603500 -515.68813 -515.68813 0.18474677 0.37234779 0.033248511 0.14864402 -515.68813 0 603600 -515.68813 -515.68813 0.23356329 0.26610627 0.1554079 0.2791757 -515.68813 0 603700 -515.68813 -515.68813 -0.0024847118 0.016949239 -0.025238367 0.00083499225 -515.68813 0 603800 -515.68813 -515.68813 0.00071348726 0.001895802 3.3163234e-05 0.00021149658 -515.68813 0 603900 -515.68813 -515.68813 -8.7303648e-08 6.4654005e-11 -4.4491792e-07 1.8294232e-07 -515.68813 0 604000 -515.68813 -515.68813 1.7227698e-08 1.1006394e-07 3.1134741e-08 -8.9515582e-08 -515.68813 0 604028 -515.68813 -515.68813 -9.9669646e-08 -1.0269884e-07 -7.5607348e-08 -1.2070275e-07 -515.68813 0 Loop time of 0.965773 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675486927 -515.688126026 -515.688126026 Force two-norm initial, final = 1.62087 1.42965e-10 Force max component initial, final = 1.55206 9.55799e-11 Final line search alpha, max atom move = 1 9.55799e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80953 | 0.80953 | 0.80953 | 0.0 | 83.82 Neigh | 0.047096 | 0.047096 | 0.047096 | 0.0 | 4.88 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 2.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.12 Other | | 0.07894 | | | 8.17 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: 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 = 119 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 : 604028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604028 -515.81466 -515.81466 -810.73778 -502.76968 -96.927085 -1832.5166 -515.81466 0 604100 -515.82454 -515.82454 144.54866 151.24998 104.32925 178.06677 -515.82454 0 604200 -515.82489 -515.82489 -19.675467 -6.3177007 -28.035866 -24.672835 -515.82489 0 604300 -515.82489 -515.82489 -0.11958017 -0.097167442 -0.10849183 -0.15308124 -515.82489 0 604400 -515.82489 -515.82489 -8.3051115e-05 0.015044685 0.019784816 -0.035078654 -515.82489 0 604404 -515.82489 -515.82489 0.0001940323 0.012764796 -0.010180608 -0.002002092 -515.82489 0 Loop time of 0.350572 on 1 procs for 376 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 = -515.814664286 -515.824890647 -515.824890647 Force two-norm initial, final = 1.55901 1.64403e-05 Force max component initial, final = 1.44992 1.00934e-05 Final line search alpha, max atom move = 1 1.00934e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27389 | 0.27389 | 0.27389 | 0.0 | 78.13 Neigh | 0.037681 | 0.037681 | 0.037681 | 0.0 | 10.75 Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 3.28 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.10 Other | | 0.02708 | | | 7.73 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 = 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 : 604404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604404 -515.94149 -515.94149 -643.91008 -523.18667 44.712102 -1453.2557 -515.94149 0 604500 -515.9478 -515.9478 1.0101144 1.056221 -4.3949617 6.369084 -515.9478 0 604600 -515.94784 -515.94784 -0.95241984 -12.753722 -2.6873804 12.583843 -515.94784 0 604700 -515.94784 -515.94784 -0.12565645 -0.76123599 -0.17226564 0.55653227 -515.94784 0 604800 -515.94784 -515.94784 -0.59439709 -1.1784775 -0.7717497 0.16703595 -515.94784 0 604900 -515.94784 -515.94784 0.041337422 0.054283067 0.015521679 0.054207519 -515.94784 0 604928 -515.94784 -515.94784 0.00039044132 0.0017236029 0.00076871095 -0.0013209899 -515.94784 0 Loop time of 0.478339 on 1 procs for 524 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.94148766 -515.947841346 -515.947841346 Force two-norm initial, final = 1.26813 2.94743e-06 Force max component initial, final = 1.14913 1.36238e-06 Final line search alpha, max atom move = 1 1.36238e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39086 | 0.39086 | 0.39086 | 0.0 | 81.71 Neigh | 0.034314 | 0.034314 | 0.034314 | 0.0 | 7.17 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 3.10 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.10 Other | | 0.03773 | | | 7.89 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 = 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 : 604928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604928 -516.03962 -516.03962 -433.97415 -505.86753 221.31108 -1017.366 -516.03962 0 605000 -516.04268 -516.04268 -15.04276 -1.3461432 -14.26 -29.522137 -516.04268 0 605100 -516.04271 -516.04271 1.3928283 3.7745754 1.3767955 -0.97288591 -516.04271 0 605200 -516.04272 -516.04272 1.2048204 1.364737 0.81577224 1.4339518 -516.04272 0 605300 -516.04272 -516.04272 -0.035945624 0.28516546 0.16936214 -0.56236447 -516.04272 0 605400 -516.04272 -516.04272 0.019115534 -0.11135657 0.075295771 0.093407404 -516.04272 0 605500 -516.04272 -516.04272 0.0023082075 0.002865293 0.0044627489 -0.00040341942 -516.04272 0 605532 -516.04272 -516.04272 -0.023959133 -0.024344746 -0.018001947 -0.029530707 -516.04272 0 Loop time of 0.52466 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.039623877 -516.042715995 -516.042715995 Force two-norm initial, final = 0.947363 3.35279e-05 Force max component initial, final = 0.804108 2.33419e-05 Final line search alpha, max atom move = 1 2.33419e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43802 | 0.43802 | 0.43802 | 0.0 | 83.49 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 5.43 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 3.03 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.04167 | | | 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: 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 = 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 : 605532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605532 -516.09957 -516.09957 -246.21049 -518.89125 368.40684 -588.14708 -516.09957 0 605600 -516.10063 -516.10063 7.4579069 11.381025 6.0316273 4.9610685 -516.10063 0 605700 -516.10065 -516.10065 -0.23833839 -0.31615051 0.099362218 -0.49822689 -516.10065 0 605800 -516.10065 -516.10065 -0.11042648 -0.035476407 -0.13073393 -0.1650691 -516.10065 0 605900 -516.10065 -516.10065 -0.04494156 -0.054705174 -0.037626234 -0.042493272 -516.10065 0 605977 -516.10065 -516.10065 0.00050784184 -9.0564484e-06 -0.00043967779 0.0019722598 -516.10065 0 Loop time of 0.406849 on 1 procs for 445 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.099567524 -516.100647025 -516.100647025 Force two-norm initial, final = 0.699868 1.81264e-06 Force max component initial, final = 0.464736 1.55849e-06 Final line search alpha, max atom move = 1 1.55849e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33573 | 0.33573 | 0.33573 | 0.0 | 82.52 Neigh | 0.025108 | 0.025108 | 0.025108 | 0.0 | 6.17 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03291 | | | 8.09 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 = 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 : 605977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605977 -516.11951 -516.11951 -85.388321 -533.37675 470.03204 -192.82025 -516.11951 0 606000 -516.1197 -516.1197 -10.233512 -4.5988761 -13.05823 -13.043431 -516.1197 0 606100 -516.11971 -516.11971 -0.50806681 -1.3863922 -1.7726567 1.6348485 -516.11971 0 606200 -516.11971 -516.11971 -0.37315251 0.47647005 -0.87525769 -0.72066987 -516.11971 0 606300 -516.11971 -516.11971 0.48007946 0.1044779 0.72284924 0.61291125 -516.11971 0 606400 -516.11971 -516.11971 0.020436473 0.044431733 0.010977315 0.0059003705 -516.11971 0 606493 -516.11971 -516.11971 -0.0033965064 0.0018978444 0.00047613312 -0.012563497 -516.11971 0 Loop time of 0.475713 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.119506933 -516.119713123 -516.119713123 Force two-norm initial, final = 0.58392 1.01409e-05 Force max component initial, final = 0.421398 9.92599e-06 Final line search alpha, max atom move = 1 9.92599e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41063 | 0.41063 | 0.41063 | 0.0 | 86.32 Neigh | 0.0085194 | 0.0085194 | 0.0085194 | 0.0 | 1.79 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 2.93 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.11 Other | | 0.04199 | | | 8.83 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 = 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 : 606493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606493 -516.10398 -516.10398 59.915346 -500.37934 527.58888 152.5365 -516.10398 0 606500 -516.10413 -516.10413 -4.2698082 -9.5749551 -6.3311116 3.0966421 -516.10413 0 606600 -516.10415 -516.10415 -0.36203504 0.80814049 -1.1036971 -0.79054856 -516.10415 0 606700 -516.10415 -516.10415 0.31340327 0.2893769 0.63080805 0.020024878 -516.10415 0 606800 -516.10415 -516.10415 -0.0013081798 -0.0010621133 -0.0008821814 -0.0019802448 -516.10415 0 606900 -516.10415 -516.10415 -1.30075e-05 -1.2737082e-05 -1.3699174e-05 -1.2586246e-05 -516.10415 0 606958 -516.10415 -516.10415 -3.5325312e-09 -2.7771083e-09 6.1215215e-09 -1.3942007e-08 -516.10415 0 Loop time of 0.448441 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.103983824 -516.10415415 -516.10415415 Force two-norm initial, final = 0.588203 1.68495e-11 Force max component initial, final = 0.416806 1.10143e-11 Final line search alpha, max atom move = 1 1.10143e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3879 | 0.3879 | 0.3879 | 0.0 | 86.50 Neigh | 0.0065377 | 0.0065377 | 0.0065377 | 0.0 | 1.46 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 2.90 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.04044 | | | 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: 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 : 606958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606958 -516.06232 -516.06232 205.37 -373.30507 548.48129 440.93379 -516.06232 0 607000 -516.06292 -516.06292 -4.0865751 14.016237 -33.278865 7.0029033 -516.06292 0 607100 -516.06295 -516.06295 -0.029981834 0.1933236 -0.3303917 0.047122603 -516.06295 0 607200 -516.06295 -516.06295 -0.4718301 -0.24680261 -0.64631958 -0.52236811 -516.06295 0 607292 -516.06295 -516.06295 0.041632979 0.13245462 0.070509944 -0.078065631 -516.06295 0 Loop time of 0.324663 on 1 procs for 334 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 = -516.062321115 -516.062950675 -516.062950675 Force two-norm initial, final = 0.638712 0.000135987 Force max component initial, final = 0.433325 0.000104681 Final line search alpha, max atom move = 1 0.000104681 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27162 | 0.27162 | 0.27162 | 0.0 | 83.66 Neigh | 0.015509 | 0.015509 | 0.015509 | 0.0 | 4.78 Comm | 0.0096571 | 0.0096571 | 0.0096571 | 0.0 | 2.97 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.11 Other | | 0.02747 | | | 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: 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 = 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 : 607292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607292 -516.00706 -516.00706 364.41953 -120.82674 541.47545 672.6099 -516.00706 0 607300 -516.00792 -516.00792 17.237392 53.721706 -22.525503 20.515972 -516.00792 0 607400 -516.00837 -516.00837 -3.9335164 6.6473483 -14.798072 -3.6498258 -516.00837 0 607500 -516.00837 -516.00837 -1.8553991 -2.5944723 -1.2620185 -1.7097064 -516.00837 0 607600 -516.00837 -516.00837 -2.0895979 -2.3419677 -2.2800455 -1.6467806 -516.00837 0 607700 -516.00837 -516.00837 -0.45874373 0.19898488 -0.78126976 -0.79394631 -516.00837 0 607800 -516.00837 -516.00837 -0.27296629 -0.20441336 -0.36273862 -0.25174689 -516.00837 0 607900 -516.00837 -516.00837 -0.32061285 -0.72031965 -0.22890071 -0.012618191 -516.00837 0 608000 -516.00837 -516.00837 -0.010593881 -0.067043173 0.029052091 0.0062094392 -516.00837 0 608100 -516.00837 -516.00837 -0.00022801144 0.0011972885 0.0018429116 -0.0037242343 -516.00837 0 608192 -516.00837 -516.00837 -7.8123236e-06 1.3490447e-05 2.2036421e-05 -5.8963839e-05 -516.00837 0 Loop time of 0.827533 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.00706238 -516.008374413 -516.008374413 Force two-norm initial, final = 0.707814 7.26323e-08 Force max component initial, final = 0.531456 4.65907e-08 Final line search alpha, max atom move = 1 4.65907e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70381 | 0.70381 | 0.70381 | 0.0 | 85.05 Neigh | 0.025699 | 0.025699 | 0.025699 | 0.0 | 3.11 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.07218 | | | 8.72 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: 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 = 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 : 608192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608192 -515.95225 -515.95225 520.05445 212.13485 508.62527 839.40324 -515.95225 0 608200 -515.95359 -515.95359 341.20293 530.17054 68.096762 425.3415 -515.95359 0 608300 -515.95423 -515.95423 -7.2435787 -1.2858193 -8.3776318 -12.067285 -515.95423 0 608400 -515.95424 -515.95424 -0.20837367 0.22273072 -0.64929059 -0.19856114 -515.95424 0 608500 -515.95424 -515.95424 -0.43249058 -0.69381126 -0.080588331 -0.52307216 -515.95424 0 608600 -515.95424 -515.95424 -0.45265568 0.31860667 -0.55323753 -1.1233362 -515.95424 0 608700 -515.95424 -515.95424 -0.0079845176 0.038487257 -0.023306857 -0.039133954 -515.95424 0 608791 -515.95424 -515.95424 -0.0069313266 0.030551345 -0.022179421 -0.029165904 -515.95424 0 Loop time of 0.524273 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952253181 -515.954240875 -515.954240875 Force two-norm initial, final = 0.817327 4.23491e-05 Force max component initial, final = 0.663391 2.41521e-05 Final line search alpha, max atom move = 1 2.41521e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43317 | 0.43317 | 0.43317 | 0.0 | 82.62 Neigh | 0.03206 | 0.03206 | 0.03206 | 0.0 | 6.12 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 3.08 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.04222 | | | 8.05 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 608791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608791 -515.90916 -515.90916 538.2524 311.70048 428.52695 874.52978 -515.90916 0 608800 -515.91065 -515.91065 -69.549653 -23.955456 -21.028407 -163.6651 -515.91065 0 608900 -515.91121 -515.91121 -0.16799341 -0.6934275 17.048856 -16.859409 -515.91121 0 609000 -515.91122 -515.91122 2.4609115 2.6763413 3.859931 0.84646209 -515.91122 0 609100 -515.91122 -515.91122 -0.86927809 -1.5378688 -0.4349864 -0.63497902 -515.91122 0 609200 -515.91122 -515.91122 -0.017549586 0.041848505 -0.12233659 0.027839329 -515.91122 0 609203 -515.91122 -515.91122 -0.004342121 -0.018973124 -0.028376008 0.03432277 -515.91122 0 Loop time of 0.367575 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 = -515.909162549 -515.911216343 -515.911216343 Force two-norm initial, final = 0.830272 4.09162e-05 Force max component initial, final = 0.691377 2.71367e-05 Final line search alpha, max atom move = 1 2.71367e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30303 | 0.30303 | 0.30303 | 0.0 | 82.44 Neigh | 0.022674 | 0.022674 | 0.022674 | 0.0 | 6.17 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 3.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.11 Other | | 0.02992 | | | 8.14 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 = 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 : 609203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609203 -515.87752 -515.87752 310.84672 -100.4933 293.88085 739.15261 -515.87752 0 609300 -515.87877 -515.87877 -6.0895541 -40.166171 -16.905164 38.802673 -515.87877 0 609400 -515.87878 -515.87878 5.9206231 6.4452315 3.0304212 8.2862165 -515.87878 0 609500 -515.87879 -515.87879 4.2253778 6.2967818 1.5314084 4.8479431 -515.87879 0 609600 -515.87879 -515.87879 1.1141884 0.83825526 1.6022186 0.90209139 -515.87879 0 609675 -515.87879 -515.87879 0.035842323 0.017763312 0.0444502 0.045313458 -515.87879 0 Loop time of 0.421708 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877517228 -515.878788339 -515.878788339 Force two-norm initial, final = 0.648148 5.75963e-05 Force max component initial, final = 0.584555 3.5834e-05 Final line search alpha, max atom move = 1 3.5834e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34696 | 0.34696 | 0.34696 | 0.0 | 82.27 Neigh | 0.027501 | 0.027501 | 0.027501 | 0.0 | 6.52 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 3.07 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03379 | | | 8.01 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 = 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 : 609675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609675 -515.85244 -515.85244 231.9539 -179.69069 196.95654 678.59583 -515.85244 0 609700 -515.85321 -515.85321 -17.779188 98.015274 76.985176 -228.33801 -515.85321 0 609800 -515.85337 -515.85337 4.5012821 11.812385 27.274806 -25.583345 -515.85337 0 609900 -515.85338 -515.85338 -0.98438684 -1.4926383 -0.18484833 -1.2756739 -515.85338 0 610000 -515.85338 -515.85338 -0.10448386 -0.2268206 0.052773732 -0.13940471 -515.85338 0 610100 -515.85338 -515.85338 -0.0067734093 -0.0041514867 -0.0035373909 -0.01263135 -515.85338 0 610112 -515.85338 -515.85338 -0.0011861709 -0.001243084 -0.00093087612 -0.0013845526 -515.85338 0 Loop time of 0.380729 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852440518 -515.853376775 -515.853376775 Force two-norm initial, final = 0.585103 4.72178e-06 Force max component initial, final = 0.536779 1.0951e-06 Final line search alpha, max atom move = 1 1.0951e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31225 | 0.31225 | 0.31225 | 0.0 | 82.01 Neigh | 0.02581 | 0.02581 | 0.02581 | 0.0 | 6.78 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 3.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.09 Other | | 0.03045 | | | 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: 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 = 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 : 610112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610112 -515.8362 -515.8362 244.22324 -47.445335 117.98746 662.12758 -515.8362 0 610200 -515.837 -515.837 -11.446368 -9.7621173 12.210271 -36.787258 -515.837 0 610300 -515.83701 -515.83701 -0.81191974 -1.642548 -2.0262187 1.2330075 -515.83701 0 610400 -515.83701 -515.83701 0.5230969 -0.51634414 1.1529437 0.93269108 -515.83701 0 610500 -515.83701 -515.83701 -1.5212822 -2.2662047 -1.108941 -1.1887009 -515.83701 0 610600 -515.83701 -515.83701 -0.012435794 -0.027877384 0.044593566 -0.054023563 -515.83701 0 610660 -515.83701 -515.83701 -0.00070267363 -0.0008791348 -0.00051175129 -0.0007171348 -515.83701 0 Loop time of 0.456564 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836202335 -515.837009965 -515.837009965 Force two-norm initial, final = 0.53878 1.1472e-06 Force max component initial, final = 0.523846 6.95695e-07 Final line search alpha, max atom move = 1 6.95695e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38786 | 0.38786 | 0.38786 | 0.0 | 84.95 Neigh | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.68 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 2.98 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.03773 | | | 8.26 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 = 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 : 610660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610660 -515.83066 -515.83066 256.15482 89.254155 42.609985 636.60031 -515.83066 0 610700 -515.83121 -515.83121 -46.139001 74.212875 26.690952 -239.32083 -515.83121 0 610800 -515.8313 -515.8313 -2.9522655 -2.9763842 4.2071846 -10.087597 -515.8313 0 610900 -515.8313 -515.8313 0.19000428 1.0734389 0.27767144 -0.78109754 -515.8313 0 611000 -515.8313 -515.8313 0.50215449 1.0673115 -0.82673903 1.265891 -515.8313 0 611100 -515.8313 -515.8313 -0.060260198 0.060318707 -0.0021927957 -0.23890651 -515.8313 0 611200 -515.8313 -515.8313 -0.02423415 0.04715747 -0.0052566475 -0.11460327 -515.8313 0 611300 -515.8313 -515.8313 -0.11712463 -0.13727786 -0.08948939 -0.12460663 -515.8313 0 611400 -515.8313 -515.8313 -0.018612359 -0.023570936 0.0049004757 -0.037166616 -515.8313 0 611500 -515.8313 -515.8313 0.00088084412 -0.0017023489 0.002048055 0.0022968262 -515.8313 0 611598 -515.8313 -515.8313 1.4777998e-06 1.2358465e-06 1.2014944e-06 1.9960585e-06 -515.8313 0 Loop time of 0.77681 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830657912 -515.831304237 -515.831304237 Force two-norm initial, final = 0.513067 6.84899e-09 Force max component initial, final = 0.50375 1.94435e-09 Final line search alpha, max atom move = 1 1.94435e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66169 | 0.66169 | 0.66169 | 0.0 | 85.18 Neigh | 0.026729 | 0.026729 | 0.026729 | 0.0 | 3.44 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.98 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.06436 | | | 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: 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 = 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 : 611598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611598 -515.83573 -515.83573 249.83102 214.07409 -33.405598 568.82457 -515.83573 0 611600 -515.83578 -515.83578 -22.580381 -1.5389199 -18.205895 -47.996329 -515.83578 0 611700 -515.83622 -515.83622 -15.974901 -40.453258 -13.367817 5.8963718 -515.83622 0 611800 -515.83623 -515.83623 -0.5855274 0.0089240036 -0.78450548 -0.98100072 -515.83623 0 611900 -515.83623 -515.83623 -0.20053712 -0.4687935 -0.25856952 0.12575165 -515.83623 0 612000 -515.83623 -515.83623 -0.2425405 -0.14231737 -0.33981233 -0.24549181 -515.83623 0 612100 -515.83623 -515.83623 -0.0014419935 0.0029690619 -0.0012223737 -0.0060726686 -515.83623 0 612109 -515.83623 -515.83623 0.0030196669 0.0033375933 0.014554061 -0.0088326536 -515.83623 0 Loop time of 0.431338 on 1 procs for 511 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 = -515.835729424 -515.836226721 -515.836226721 Force two-norm initial, final = 0.484302 1.51278e-05 Force max component initial, final = 0.450202 1.15226e-05 Final line search alpha, max atom move = 1 1.15226e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36181 | 0.36181 | 0.36181 | 0.0 | 83.88 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 4.79 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 3.03 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.10 Other | | 0.03526 | | | 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: 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 = 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 : 612109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612109 -515.84959 -515.84959 208.51071 310.1852 -99.187017 414.53395 -515.84959 0 612200 -515.84986 -515.84986 -25.220746 -6.2291925 -39.155513 -30.277534 -515.84986 0 612300 -515.84987 -515.84987 0.049029205 0.064606581 -0.093223546 0.17570458 -515.84987 0 612400 -515.84987 -515.84987 -0.0003100607 -0.00072441926 -0.00015200543 -5.3757396e-05 -515.84987 0 612462 -515.84987 -515.84987 -6.1094829e-05 -0.00019647969 3.2062911e-05 -1.8867703e-05 -515.84987 0 Loop time of 0.298611 on 1 procs for 353 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 = -515.849586676 -515.849865614 -515.849865614 Force two-norm initial, final = 0.4207 1.59881e-07 Force max component initial, final = 0.328154 1.55544e-07 Final line search alpha, max atom move = 1 1.55544e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24876 | 0.24876 | 0.24876 | 0.0 | 83.31 Neigh | 0.015583 | 0.015583 | 0.015583 | 0.0 | 5.22 Comm | 0.0092082 | 0.0092082 | 0.0092082 | 0.0 | 3.08 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.11 Other | | 0.0247 | | | 8.27 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: 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 : 612462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612462 -515.87007 -515.87007 -33.79935 62.787048 -211.19621 47.01111 -515.87007 0 612500 -515.87031 -515.87031 0.9804058 0.11081085 3.5729128 -0.74250629 -515.87031 0 612593 -515.87031 -515.87031 -0.050733933 -0.01695983 -0.045162801 -0.09007917 -515.87031 0 Loop time of 0.122004 on 1 procs for 131 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 = -515.870068442 -515.870308315 -515.870308315 Force two-norm initial, final = 0.199232 8.17196e-05 Force max component initial, final = 0.167213 7.1316e-05 Final line search alpha, max atom move = 1 7.1316e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10497 | 0.10497 | 0.10497 | 0.0 | 86.04 Neigh | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 1.98 Comm | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 2.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.11 Other | | 0.01089 | | | 8.92 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 = 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 : 612593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612593 -515.90003 -515.90003 -348.08692 -346.94382 -334.61436 -362.70259 -515.90003 0 612600 -515.90075 -515.90075 -27.740724 68.720382 -181.43405 29.491495 -515.90075 0 612700 -515.90098 -515.90098 -7.43141 -7.6359603 -4.266595 -10.391675 -515.90098 0 612800 -515.90098 -515.90098 0.011555992 0.013085696 0.0090400159 0.012542265 -515.90098 0 612880 -515.90098 -515.90098 0.0055290489 -0.01008272 0.029207027 -0.0025371602 -515.90098 0 Loop time of 0.250689 on 1 procs for 287 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 = -515.900032662 -515.900975391 -515.900975391 Force two-norm initial, final = 0.499297 2.46043e-05 Force max component initial, final = 0.287159 2.31189e-05 Final line search alpha, max atom move = 1 2.31189e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20758 | 0.20758 | 0.20758 | 0.0 | 82.80 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 5.66 Comm | 0.0077674 | 0.0077674 | 0.0077674 | 0.0 | 3.10 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.10 Other | | 0.02085 | | | 8.32 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: 19510 ave 19510 max 19510 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 = 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 : 612880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612880 -515.93906 -515.93906 -377.33305 -242.38032 -390.6649 -498.95392 -515.93906 0 612900 -515.94006 -515.94006 5.2149179 47.516899 12.155942 -44.028087 -515.94006 0 613000 -515.94019 -515.94019 -17.881327 -20.76417 -7.1504673 -25.729344 -515.94019 0 613100 -515.94019 -515.94019 0.84456989 1.081187 -0.47685922 1.9293819 -515.94019 0 613200 -515.94019 -515.94019 0.15480526 -0.059989801 -0.19690495 0.72131053 -515.94019 0 613300 -515.94019 -515.94019 -0.037819432 0.027955433 -0.11020665 -0.031207083 -515.94019 0 613400 -515.94019 -515.94019 -0.047378072 0.019647706 -0.11973401 -0.042047914 -515.94019 0 613500 -515.94019 -515.94019 0.00076498125 -0.002745529 0.012238066 -0.0071975928 -515.94019 0 613600 -515.94019 -515.94019 0.0044220041 0.0047220566 0.0042644824 0.0042794734 -515.94019 0 613647 -515.94019 -515.94019 -0.0017362886 -0.0025698729 -0.00056120066 -0.0020777922 -515.94019 0 Loop time of 0.649075 on 1 procs for 767 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 = -515.939059441 -515.940192919 -515.940192919 Force two-norm initial, final = 0.558085 2.72499e-06 Force max component initial, final = 0.394935 2.03371e-06 Final line search alpha, max atom move = 1 2.03371e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54995 | 0.54995 | 0.54995 | 0.0 | 84.73 Neigh | 0.024817 | 0.024817 | 0.024817 | 0.0 | 3.82 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 3.01 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.11 Other | | 0.05394 | | | 8.31 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: 19494 ave 19494 max 19494 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 : 613647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613647 -515.9767 -515.9767 -270.97553 43.895511 -414.71672 -442.10539 -515.9767 0 613700 -515.9774 -515.9774 -11.01507 -5.3630058 -18.386028 -9.2961751 -515.9774 0 613800 -515.97742 -515.97742 0.011609711 -1.1188013 2.4940804 -1.3404499 -515.97742 0 613900 -515.97743 -515.97743 -3.5312374 -4.8671946 -3.7409351 -1.9855826 -515.97743 0 614000 -515.97743 -515.97743 0.63862497 -0.37718194 2.7990132 -0.50595636 -515.97743 0 614100 -515.97743 -515.97743 -0.014107745 0.15872625 -0.081642635 -0.11940685 -515.97743 0 614200 -515.97743 -515.97743 -0.0052791226 -0.036495839 0.01039241 0.010266061 -515.97743 0 614228 -515.97743 -515.97743 -0.0058944919 0.0051278526 0.0094570852 -0.032268414 -515.97743 0 Loop time of 0.489014 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.976700713 -515.977425304 -515.977425304 Force two-norm initial, final = 0.495711 4.52056e-05 Force max component initial, final = 0.349849 2.55339e-05 Final line search alpha, max atom move = 1 2.55339e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41152 | 0.41152 | 0.41152 | 0.0 | 84.15 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 4.44 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 3.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.11 Other | | 0.04043 | | | 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: 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 = 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 : 614228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614228 -516.00051 -516.00051 -133.08126 266.68361 -409.30395 -256.62345 -516.00051 0 614300 -516.00077 -516.00077 -0.28727534 -6.6488268 9.1782629 -3.3912622 -516.00077 0 614400 -516.00077 -516.00077 -2.750835 -3.7829503 -4.0667955 -0.40275936 -516.00077 0 614500 -516.00077 -516.00077 -0.15671203 1.6898009 -2.2543808 0.094443807 -516.00077 0 614600 -516.00077 -516.00077 0.0050892622 -0.0094375457 0.011526329 0.013179003 -516.00077 0 614700 -516.00077 -516.00077 0.003577086 0.00013359534 0.0061994966 0.0043981661 -516.00077 0 614800 -516.00077 -516.00077 2.7098901e-05 2.8145177e-05 2.553599e-05 2.7615536e-05 -516.00077 0 614850 -516.00077 -516.00077 7.3830449e-07 -7.4423836e-06 -8.2712346e-07 1.0484421e-05 -516.00077 0 Loop time of 0.553228 on 1 procs for 622 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 = -516.00050742 -516.000767993 -516.000767993 Force two-norm initial, final = 0.441689 1.02224e-08 Force max component initial, final = 0.323842 8.2953e-09 Final line search alpha, max atom move = 1 8.2953e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4759 | 0.4759 | 0.4759 | 0.0 | 86.02 Neigh | 0.011537 | 0.011537 | 0.011537 | 0.0 | 2.09 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.04878 | | | 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 = 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 : 614850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614850 -516.0006 -516.0006 11.464138 395.27542 -370.08327 9.2002643 -516.0006 0 614900 -516.00066 -516.00066 -0.10869428 0.1036026 -0.47261314 0.042927696 -516.00066 0 614977 -516.00066 -516.00066 0.0057720625 0.0054590594 0.0060850601 0.005772068 -516.00066 0 Loop time of 0.121336 on 1 procs for 127 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 = -516.000599498 -516.000657843 -516.000657843 Force two-norm initial, final = 0.428461 1.0173e-05 Force max component initial, final = 0.31272 4.81511e-06 Final line search alpha, max atom move = 1 4.81511e-06 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10734 | 0.10734 | 0.10734 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033166 | 0.0033166 | 0.0033166 | 0.0 | 2.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.11 Other | | 0.01054 | | | 8.68 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: 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 : 614977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614977 -515.97076 -515.97076 156.82159 449.72873 -298.42957 319.16561 -515.97076 0 615000 -515.97111 -515.97111 10.260532 54.675313 -11.017039 -12.876679 -515.97111 0 615100 -515.97115 -515.97115 1.6515486 3.3667853 1.5966972 -0.008836849 -515.97115 0 615200 -515.97115 -515.97115 -1.7643213 -1.1941795 -1.9739845 -2.1247998 -515.97115 0 615300 -515.97115 -515.97115 -0.043568013 -0.36338705 -0.044657927 0.27734094 -515.97115 0 615400 -515.97115 -515.97115 0.19289025 0.18779399 0.28085993 0.11001683 -515.97115 0 615500 -515.97115 -515.97115 5.3107816e-05 -0.00015285713 0.00011562392 0.00019655666 -515.97115 0 615600 -515.97115 -515.97115 2.5311543e-05 3.4811248e-05 1.5874997e-05 2.5248385e-05 -515.97115 0 615700 -515.97115 -515.97115 6.1539137e-09 -1.1005654e-07 1.2163608e-07 6.8821923e-09 -515.97115 0 615800 -515.97115 -515.97115 1.3010487e-08 1.4809402e-08 -3.0311951e-09 2.7253254e-08 -515.97115 0 615810 -515.97115 -515.97115 3.4810855e-09 5.7724221e-09 8.6653334e-09 -3.9944991e-09 -515.97115 0 Loop time of 0.758579 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 = -515.970761125 -515.971148722 -515.971148722 Force two-norm initial, final = 0.503139 2.28371e-11 Force max component initial, final = 0.355803 6.85741e-12 Final line search alpha, max atom move = 1 6.85741e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64523 | 0.64523 | 0.64523 | 0.0 | 85.06 Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 3.00 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 2.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.11 Other | | 0.06703 | | | 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: 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 = 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 : 615810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615810 -515.9096 -515.9096 299.17231 465.39162 -189.10047 621.22578 -515.9096 0 615900 -515.91101 -515.91101 17.79381 29.485861 41.884174 -17.988605 -515.91101 0 616000 -515.91103 -515.91103 0.80405578 -0.15289279 1.1064772 1.4585829 -515.91103 0 616100 -515.91103 -515.91103 1.7805932 3.4083857 1.2111931 0.72220064 -515.91103 0 616200 -515.91103 -515.91103 0.010834302 0.045722801 -0.10075585 0.087535959 -515.91103 0 616300 -515.91103 -515.91103 0.044223787 0.073555877 0.051148615 0.00796687 -515.91103 0 616400 -515.91103 -515.91103 -0.029210026 -0.023634528 -0.041077721 -0.022917828 -515.91103 0 616500 -515.91103 -515.91103 -0.005367276 -0.0016639252 0.01390392 -0.028341823 -515.91103 0 616552 -515.91103 -515.91103 -0.00043027721 0.00073936481 -0.0053264063 0.0032962099 -515.91103 0 Loop time of 0.746393 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909597942 -515.911026653 -515.911026653 Force two-norm initial, final = 0.654847 5.88841e-06 Force max component initial, final = 0.491524 4.21572e-06 Final line search alpha, max atom move = 1 4.21572e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63272 | 0.63272 | 0.63272 | 0.0 | 84.77 Neigh | 0.021253 | 0.021253 | 0.021253 | 0.0 | 2.85 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 3.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.06896 | | | 9.24 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 = 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 : 616552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616552 -515.8214 -515.8214 406.99162 448.08769 -72.104408 844.99159 -515.8214 0 616600 -515.82447 -515.82447 -44.192244 -104.04191 34.546463 -63.081282 -515.82447 0 616700 -515.82456 -515.82456 -3.5617224 -5.1650726 -6.1039687 0.58387388 -515.82456 0 616800 -515.82456 -515.82456 0.47870281 0.79467484 3.7995185 -3.1580849 -515.82456 0 616900 -515.82457 -515.82457 3.383597 5.6508351 2.299891 2.2000648 -515.82457 0 617000 -515.82457 -515.82457 0.011683649 -0.038558907 0.14658365 -0.0729738 -515.82457 0 617100 -515.82457 -515.82457 4.5857629e-05 -0.00053065462 -5.6788437e-05 0.00072501594 -515.82457 0 617104 -515.82457 -515.82457 1.4948534e-05 0.00011365738 0.00010215965 -0.00017097143 -515.82457 0 Loop time of 0.522999 on 1 procs for 552 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 = -515.821396805 -515.824565681 -515.824565681 Force two-norm initial, final = 0.800139 7.24679e-07 Force max component initial, final = 0.668697 1.73185e-07 Final line search alpha, max atom move = 1 1.73185e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43069 | 0.43069 | 0.43069 | 0.0 | 82.35 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 5.77 Comm | 0.016535 | 0.016535 | 0.016535 | 0.0 | 3.16 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.045 | | | 8.60 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 = 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 : 617104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617104 -515.71496 -515.71496 495.53699 414.48097 46.352124 1025.7779 -515.71496 0 617200 -515.71998 -515.71998 -38.924279 -43.215956 -43.602304 -29.954579 -515.71998 0 617300 -515.72001 -515.72001 2.1043417 1.7252475 2.2931233 2.2946541 -515.72001 0 617400 -515.72001 -515.72001 1.3776351 2.8810598 1.6851816 -0.43333596 -515.72001 0 617500 -515.72001 -515.72001 -0.023036226 -0.021005363 -0.051506879 0.0034035645 -515.72001 0 617600 -515.72001 -515.72001 -0.00043090721 -0.0018697611 -0.00052247821 0.0010995177 -515.72001 0 617700 -515.72001 -515.72001 -0.00040592097 -0.00014480395 -0.00059380177 -0.0004791572 -515.72001 0 617740 -515.72001 -515.72001 -3.148896e-06 8.2125014e-06 -5.3648845e-06 -1.2294305e-05 -515.72001 0 Loop time of 0.622099 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714963535 -515.720008835 -515.720008835 Force two-norm initial, final = 0.933411 3.52487e-08 Force max component initial, final = 0.812029 9.73285e-09 Final line search alpha, max atom move = 1 9.73285e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50816 | 0.50816 | 0.50816 | 0.0 | 81.68 Neigh | 0.038182 | 0.038182 | 0.038182 | 0.0 | 6.14 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 3.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.05512 | | | 8.86 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: 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 : 617740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617740 -515.59852 -515.59852 472.03067 228.05594 73.082072 1114.954 -515.59852 0 617800 -515.60461 -515.60461 -1.4215671 -32.526324 -24.511348 52.77297 -515.60461 0 617900 -515.60473 -515.60473 -1.5844052 0.43094452 -22.003335 16.819175 -515.60473 0 618000 -515.60475 -515.60475 0.55841189 3.1607751 -3.392785 1.9072456 -515.60475 0 618100 -515.60475 -515.60475 0.011364186 0.11081093 -0.24557803 0.16885966 -515.60475 0 618200 -515.60475 -515.60475 -0.035814496 0.079211827 0.10111285 -0.28776816 -515.60475 0 618222 -515.60475 -515.60475 -0.01081421 -0.0017193169 -0.083285204 0.052561891 -515.60475 0 Loop time of 0.477882 on 1 procs for 482 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598518677 -515.604746138 -515.604746138 Force two-norm initial, final = 0.969975 7.87117e-05 Force max component initial, final = 0.882981 6.5983e-05 Final line search alpha, max atom move = 1 6.5983e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37142 | 0.37142 | 0.37142 | 0.0 | 77.72 Neigh | 0.051665 | 0.051665 | 0.051665 | 0.0 | 10.81 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.33 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.10 Other | | 0.03833 | | | 8.02 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: 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 = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618222 -515.47531 -515.47531 366.7511 -66.178943 42.675707 1123.7565 -515.47531 0 618300 -515.48175 -515.48175 -14.094128 -42.142661 0.17231236 -0.3120364 -515.48175 0 618400 -515.48181 -515.48181 1.5419842 0.89857711 2.9284976 0.79887799 -515.48181 0 618500 -515.48182 -515.48182 0.39106095 -1.0603247 1.4466803 0.78682733 -515.48182 0 618600 -515.48182 -515.48182 0.014134822 -0.040777949 0.045622623 0.037559793 -515.48182 0 618700 -515.48182 -515.48182 0.00023958673 0.00030357702 0.00026500505 0.00015017811 -515.48182 0 618713 -515.48182 -515.48182 -5.92837e-06 -5.9950859e-05 4.7001262e-05 -4.8355137e-06 -515.48182 0 Loop time of 0.484369 on 1 procs for 491 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 = -515.475308441 -515.481815973 -515.481815973 Force two-norm initial, final = 0.961779 1.80211e-07 Force max component initial, final = 0.890334 4.75239e-08 Final line search alpha, max atom move = 1 4.75239e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38874 | 0.38874 | 0.38874 | 0.0 | 80.26 Neigh | 0.039346 | 0.039346 | 0.039346 | 0.0 | 8.12 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.23 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.04004 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 618713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618713 -515.34775 -515.34775 335.11544 -216.89515 77.685868 1144.5556 -515.34775 0 618800 -515.35453 -515.35453 -46.208394 -73.18463 -64.20085 -1.2397021 -515.35453 0 618900 -515.35458 -515.35458 -3.1484989 -15.218017 3.3429996 2.4295201 -515.35458 0 619000 -515.35458 -515.35458 1.1794353 1.095509 1.8525836 0.5902132 -515.35458 0 619100 -515.35458 -515.35458 0.29316296 0.36962857 0.25836723 0.25149307 -515.35458 0 619200 -515.35458 -515.35458 0.00012050374 1.3541187e-05 0.00035356765 -5.5976172e-06 -515.35458 0 619300 -515.35458 -515.35458 4.9664656e-07 -2.99898e-07 1.151323e-06 6.3851464e-07 -515.35458 0 619319 -515.35458 -515.35458 -2.71248e-07 -2.0156808e-07 9.1479498e-07 -1.5269709e-06 -515.35458 0 Loop time of 0.589606 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34775322 -515.354577745 -515.354577745 Force two-norm initial, final = 0.992953 1.5112e-09 Force max component initial, final = 0.907171 1.21016e-09 Final line search alpha, max atom move = 1 1.21016e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48545 | 0.48545 | 0.48545 | 0.0 | 82.33 Neigh | 0.033971 | 0.033971 | 0.033971 | 0.0 | 5.76 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.13 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.11 Other | | 0.051 | | | 8.65 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: 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 = 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 : 619319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619319 -515.22271 -515.22271 371.58031 -209.74042 150.67548 1173.8059 -515.22271 0 619400 -515.22965 -515.22965 -10.498351 2.2240432 -24.597488 -9.1216087 -515.22965 0 619500 -515.22978 -515.22978 7.4846376 14.110938 0.1347575 8.2082169 -515.22978 0 619600 -515.22979 -515.22979 -0.16202517 -0.19615535 -0.27240198 -0.017518187 -515.22979 0 619700 -515.22979 -515.22979 0.016001599 -0.0061326163 0.025742232 0.02839518 -515.22979 0 619703 -515.22979 -515.22979 -0.047508897 -0.087917072 -0.010876258 -0.043733361 -515.22979 0 Loop time of 0.409505 on 1 procs for 384 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 = -515.222713293 -515.229787563 -515.229787563 Force two-norm initial, final = 1.0179 9.45602e-05 Force max component initial, final = 0.93074 6.97577e-05 Final line search alpha, max atom move = 1 6.97577e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32128 | 0.32128 | 0.32128 | 0.0 | 78.45 Neigh | 0.045941 | 0.045941 | 0.045941 | 0.0 | 11.22 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 2.96 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.09 Other | | 0.02972 | | | 7.26 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 = 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 : 619703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619703 -515.22248 -515.22248 24.326981 5.1804797 -29.728102 97.528566 -515.22248 0 619800 -515.2225 -515.2225 -0.56729705 -2.4779372 -0.23123076 1.0072768 -515.2225 0 619900 -515.2225 -515.2225 -1.2604131 -1.7632771 -1.1381953 -0.87976704 -515.2225 0 620000 -515.2225 -515.2225 0.07263778 0.063423877 0.08375271 0.070736754 -515.2225 0 620100 -515.2225 -515.2225 -8.6695248e-05 0.0056706756 -0.0038737243 -0.002057037 -515.2225 0 620171 -515.2225 -515.2225 -1.7460259e-06 -5.9511879e-06 7.7748603e-07 -6.4375912e-08 -515.2225 0 Loop time of 0.423922 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.222475435 -515.222500003 -515.222500003 Force two-norm initial, final = 0.0825653 1.01525e-08 Force max component initial, final = 0.0773692 4.72121e-09 Final line search alpha, max atom move = 1 4.72121e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36989 | 0.36989 | 0.36989 | 0.0 | 87.25 Neigh | 0.0038524 | 0.0038524 | 0.0038524 | 0.0 | 0.91 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.86 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.11 Other | | 0.03755 | | | 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: 19494 ave 19494 max 19494 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 : 620171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620171 -515.09968 -515.09968 427.75669 -142.3137 232.70587 1192.8779 -515.09968 0 620200 -515.10591 -515.10591 -25.368331 -45.889995 -98.9491 68.734102 -515.10591 0 620300 -515.10679 -515.10679 1.5480002 -30.243573 27.972385 6.915189 -515.10679 0 620400 -515.10682 -515.10682 -0.13244087 -0.028242863 -0.54551211 0.17643237 -515.10682 0 620500 -515.10682 -515.10682 -0.91803204 -0.63367742 0.093372164 -2.2137909 -515.10682 0 620600 -515.10682 -515.10682 -0.35104132 -0.36028346 -0.29702305 -0.39581747 -515.10682 0 620700 -515.10682 -515.10682 -0.12045971 -0.06860033 -0.25166353 -0.041115273 -515.10682 0 620732 -515.10682 -515.10682 -0.0022075596 -0.027406326 -0.0262887 0.047072347 -515.10682 0 Loop time of 0.525326 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099679337 -515.106820892 -515.106820892 Force two-norm initial, final = 1.03047 5.44708e-05 Force max component initial, final = 0.946335 3.73433e-05 Final line search alpha, max atom move = 1 3.73433e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42386 | 0.42386 | 0.42386 | 0.0 | 80.69 Neigh | 0.041689 | 0.041689 | 0.041689 | 0.0 | 7.94 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 3.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.04235 | | | 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 = 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 : 620732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620732 -514.99987 -514.99987 450.68876 -29.864615 218.01476 1163.9161 -514.99987 0 620800 -515.00623 -515.00623 -38.083938 0.89393377 -5.589704 -109.55604 -515.00623 0 620900 -515.00634 -515.00634 -0.59112966 2.5675427 -17.717377 13.376445 -515.00634 0 621000 -515.00634 -515.00634 -1.9437707 -4.451891 -1.4409098 0.06148882 -515.00634 0 621100 -515.00634 -515.00634 -0.2658809 -1.081883 0.75808627 -0.47384595 -515.00634 0 621200 -515.00634 -515.00634 -0.002535338 -0.0048917489 -0.0077546303 0.0050403651 -515.00634 0 621300 -515.00634 -515.00634 -0.00089202627 -0.00091488205 0.00017950566 -0.0019407024 -515.00634 0 621350 -515.00634 -515.00634 -2.2200507e-05 -0.00012198992 5.9659469e-05 -4.2710737e-06 -515.00634 0 Loop time of 0.593851 on 1 procs for 618 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 = -514.99986531 -515.006343635 -515.006343635 Force two-norm initial, final = 0.992074 1.22772e-07 Force max component initial, final = 0.923857 9.68916e-08 Final line search alpha, max atom move = 1 9.68916e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48207 | 0.48207 | 0.48207 | 0.0 | 81.18 Neigh | 0.043947 | 0.043947 | 0.043947 | 0.0 | 7.40 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.04861 | | | 8.19 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 = 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 : 621350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621350 -514.91922 -514.91922 451.04933 129.98189 115.49733 1107.6688 -514.91922 0 621400 -514.92435 -514.92435 28.60666 8.1668832 106.08846 -28.43536 -514.92435 0 621500 -514.92473 -514.92473 1.3795825 -0.53445619 -3.3903827 8.0635865 -514.92473 0 621600 -514.92474 -514.92474 -1.3557611 3.2590184 -2.6762359 -4.6500658 -514.92474 0 621700 -514.92474 -514.92474 -1.2886525 -0.10109209 -3.00584 -0.75902544 -514.92474 0 621800 -514.92474 -514.92474 -0.10749658 -0.12367651 -0.025460459 -0.17335278 -514.92474 0 621900 -514.92474 -514.92474 -0.19817503 -0.055758978 -0.37952255 -0.15924357 -514.92474 0 621954 -514.92474 -514.92474 -0.013039248 -0.01407106 -0.022772355 -0.0022743277 -514.92474 0 Loop time of 0.572907 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919222036 -514.92473961 -514.92473961 Force two-norm initial, final = 0.932755 2.7018e-05 Force max component initial, final = 0.879698 1.80953e-05 Final line search alpha, max atom move = 1 1.80953e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 80.31 Neigh | 0.046776 | 0.046776 | 0.046776 | 0.0 | 8.16 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 3.21 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.04696 | | | 8.20 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 = 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 : 621954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621954 -514.86027 -514.86027 461.0902 309.41982 23.732564 1050.1182 -514.86027 0 622000 -514.86455 -514.86455 -27.972893 -26.172193 -7.815263 -49.931223 -514.86455 0 622100 -514.86491 -514.86491 -18.50122 -53.996506 7.3049765 -8.8121301 -514.86491 0 622200 -514.86493 -514.86493 0.96236562 0.73676077 1.378677 0.7716591 -514.86493 0 622300 -514.86493 -514.86493 0.23309259 0.10368281 0.13778893 0.45780602 -514.86493 0 622400 -514.86493 -514.86493 -0.0047235418 -0.0079661966 -0.01013754 0.0039331116 -514.86493 0 622500 -514.86493 -514.86493 -1.195745e-05 0.00037670876 -0.00019919988 -0.00021338123 -514.86493 0 622600 -514.86493 -514.86493 1.7422392e-06 -9.87251e-06 4.9431436e-06 1.0156084e-05 -514.86493 0 622635 -514.86493 -514.86493 1.03039e-06 5.5573192e-07 4.0881465e-07 2.1266236e-06 -514.86493 0 Loop time of 0.60335 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860271119 -514.864929204 -514.864929204 Force two-norm initial, final = 0.901986 1.81133e-09 Force max component initial, final = 0.834447 1.68991e-09 Final line search alpha, max atom move = 1 1.68991e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49199 | 0.49199 | 0.49199 | 0.0 | 81.54 Neigh | 0.043572 | 0.043572 | 0.043572 | 0.0 | 7.22 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 3.13 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.0482 | | | 7.99 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 = 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 : 622635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622635 -514.8239 -514.8239 404.18955 278.60468 8.1247621 925.83922 -514.8239 0 622700 -514.82699 -514.82699 -18.183647 -67.117351 -15.345165 27.911574 -514.82699 0 622800 -514.82713 -514.82713 -4.5557518 -10.459962 -11.848908 8.6416154 -514.82713 0 622900 -514.82714 -514.82714 -0.83723633 5.3917526 -5.5127508 -2.3907108 -514.82714 0 623000 -514.82714 -514.82714 5.5264507 12.663234 0.97689066 2.9392273 -514.82714 0 623100 -514.82714 -514.82714 -0.17163283 -0.10688781 -0.31880551 -0.089205169 -514.82714 0 623200 -514.82714 -514.82714 -0.1996498 -0.31081237 -0.076800136 -0.21133689 -514.82714 0 623300 -514.82714 -514.82714 -0.009477958 -0.011035877 0.0018595609 -0.019257557 -514.82714 0 623326 -514.82714 -514.82714 -0.0059003752 -0.0039869854 -0.0071268214 -0.0065873189 -514.82714 0 Loop time of 0.624165 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.82390108 -514.827144994 -514.827144994 Force two-norm initial, final = 0.790589 1.07713e-05 Force max component initial, final = 0.736096 5.66929e-06 Final line search alpha, max atom move = 1 5.66929e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49854 | 0.49854 | 0.49854 | 0.0 | 79.87 Neigh | 0.056286 | 0.056286 | 0.056286 | 0.0 | 9.02 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.20 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.04864 | | | 7.79 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: 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 = 143 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623326 -514.80322 -514.80322 229.49913 9.5637455 8.5525591 670.38109 -514.80322 0 623400 -514.8046 -514.8046 5.9197295 10.837253 -6.3463131 13.268248 -514.8046 0 623500 -514.80466 -514.80466 -4.9948988 19.944373 -16.477506 -18.451564 -514.80466 0 623600 -514.80467 -514.80467 -2.1944994 -0.89745396 -4.0867264 -1.5993179 -514.80467 0 623700 -514.80467 -514.80467 -0.20604689 -0.14478779 -0.22025226 -0.25310062 -514.80467 0 623800 -514.80467 -514.80467 -0.042135472 -0.080422195 0.079481863 -0.12546608 -514.80467 0 623834 -514.80467 -514.80467 -0.00010774475 0.0025263451 -0.0012837555 -0.0015658238 -514.80467 0 Loop time of 0.462091 on 1 procs for 508 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 = -514.803223182 -514.804668051 -514.804668051 Force two-norm initial, final = 0.545558 7.65879e-06 Force max component initial, final = 0.53324 2.01014e-06 Final line search alpha, max atom move = 1 2.01014e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 81.22 Neigh | 0.034672 | 0.034672 | 0.034672 | 0.0 | 7.50 Comm | 0.01452 | 0.01452 | 0.01452 | 0.0 | 3.14 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.037 | | | 8.01 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: 19518 ave 19518 max 19518 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 = 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 : 623834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623834 -514.79256 -514.79256 138.00099 2.5968444 2.688262 408.71787 -514.79256 0 623900 -514.79302 -514.79302 -2.5175062 2.4922083 -7.278715 -2.7660119 -514.79302 0 624000 -514.79304 -514.79304 -0.65196903 -2.7527875 2.9355553 -2.1386748 -514.79304 0 624100 -514.79304 -514.79304 0.0072506577 -0.31904026 -1.1570993 1.4978915 -514.79304 0 624200 -514.79304 -514.79304 -0.50593919 -0.94359886 -0.97129508 0.39707638 -514.79304 0 624300 -514.79304 -514.79304 0.015928793 0.042042198 0.021175713 -0.015431532 -514.79304 0 624335 -514.79304 -514.79304 -0.0046946341 -0.0071632195 -0.0017222595 -0.0051984234 -514.79304 0 Loop time of 0.439172 on 1 procs for 501 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 = -514.792563465 -514.793039274 -514.793039274 Force two-norm initial, final = 0.331538 1.02957e-05 Force max component initial, final = 0.325198 5.70042e-06 Final line search alpha, max atom move = 1 5.70042e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37051 | 0.37051 | 0.37051 | 0.0 | 84.37 Neigh | 0.01869 | 0.01869 | 0.01869 | 0.0 | 4.26 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 3.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.03626 | | | 8.26 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: 19494 ave 19494 max 19494 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 = 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 : 624335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624335 -514.79083 -514.79083 28.17684 8.7276362 -6.4949872 82.297871 -514.79083 0 624400 -514.79084 -514.79084 1.4346382 3.307221 0.21535797 0.78133574 -514.79084 0 624500 -514.79084 -514.79084 0.9185025 1.0226638 1.125589 0.60725471 -514.79084 0 624600 -514.79084 -514.79084 -0.39162465 -0.50088346 -0.12316664 -0.55082384 -514.79084 0 624700 -514.79084 -514.79084 0.013818162 0.011956269 0.014978334 0.014519883 -514.79084 0 624800 -514.79084 -514.79084 -5.754355e-05 -6.2721521e-05 -4.8778282e-05 -6.1130847e-05 -514.79084 0 624808 -514.79084 -514.79084 -0.00010990509 -0.00012027946 -0.00010866653 -0.00010076929 -514.79084 0 Loop time of 0.403723 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 = -514.790825968 -514.790844332 -514.790844332 Force two-norm initial, final = 0.0672744 1.84279e-07 Force max component initial, final = 0.0654909 9.57187e-08 Final line search alpha, max atom move = 1 9.57187e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35408 | 0.35408 | 0.35408 | 0.0 | 87.70 Neigh | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.82 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 2.80 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03449 | | | 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 = 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 : 624808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624808 -514.79728 -514.79728 -80.416465 10.661889 -17.706902 -234.20438 -514.79728 0 624900 -514.79744 -514.79744 -9.2863843 -7.5307655 -11.648586 -8.6798011 -514.79744 0 625000 -514.79744 -514.79744 -0.018579218 -0.015197772 0.03162503 -0.072164911 -514.79744 0 625100 -514.79744 -514.79744 -1.3153927e-05 0.00070992397 -0.00013427892 -0.00061510683 -514.79744 0 625111 -514.79744 -514.79744 0.00079469111 0.0037668455 0.0017753617 -0.0031581339 -514.79744 0 Loop time of 0.269998 on 1 procs for 303 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 = -514.797280704 -514.797438675 -514.797438675 Force two-norm initial, final = 0.190793 5.57613e-06 Force max component initial, final = 0.186381 2.99734e-06 Final line search alpha, max atom move = 1 2.99734e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22155 | 0.22155 | 0.22155 | 0.0 | 82.06 Neigh | 0.018455 | 0.018455 | 0.018455 | 0.0 | 6.84 Comm | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 3.08 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.10 Other | | 0.02135 | | | 7.91 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 = 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 : 625111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625111 -514.81231 -514.81231 -168.96203 17.120887 -29.114743 -494.89223 -514.81231 0 625200 -514.81311 -514.81311 -0.82926429 5.2073791 -8.8671571 1.1719851 -514.81311 0 625300 -514.81312 -514.81312 2.1423718 3.9490579 1.4737237 1.0043339 -514.81312 0 625400 -514.81312 -514.81312 -0.043089653 -0.20745811 -0.13854227 0.21673142 -514.81312 0 625500 -514.81312 -514.81312 -0.6427178 -0.33960366 -0.98505978 -0.60348996 -514.81312 0 625600 -514.81312 -514.81312 0.00035051144 8.8489507e-05 -0.0046558775 0.0056189223 -514.81312 0 625620 -514.81312 -514.81312 -0.0011175973 -0.0031000789 -0.001937526 0.001684813 -514.81312 0 Loop time of 0.456989 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 = -514.812306885 -514.813119258 -514.813119258 Force two-norm initial, final = 0.403395 4.13875e-06 Force max component initial, final = 0.393801 2.4662e-06 Final line search alpha, max atom move = 1 2.4662e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38309 | 0.38309 | 0.38309 | 0.0 | 83.83 Neigh | 0.022165 | 0.022165 | 0.022165 | 0.0 | 4.85 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.10 Other | | 0.03756 | | | 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: 19518 ave 19518 max 19518 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 : 625620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625620 -514.83763 -514.83763 -292.68093 -85.491332 -38.024873 -754.5266 -514.83763 0 625700 -514.83982 -514.83982 -108.96232 -27.012128 -134.64691 -165.22792 -514.83982 0 625800 -514.8399 -514.8399 -0.09446591 -0.040708374 -0.84237721 0.59968786 -514.8399 0 625900 -514.8399 -514.8399 0.55988318 -0.30694586 1.2196074 0.76698797 -514.8399 0 625991 -514.8399 -514.8399 -0.022350254 0.079507236 -0.029070211 -0.11748779 -514.8399 0 Loop time of 0.346807 on 1 procs for 371 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.837625685 -514.83989826 -514.83989826 Force two-norm initial, final = 0.620048 0.000120006 Force max component initial, final = 0.600269 9.34718e-05 Final line search alpha, max atom move = 1 9.34718e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2743 | 0.2743 | 0.2743 | 0.0 | 79.09 Neigh | 0.033519 | 0.033519 | 0.033519 | 0.0 | 9.66 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 3.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.10 Other | | 0.02722 | | | 7.85 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: 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 = 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 : 625991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625991 -514.88074 -514.88074 -482.86014 -355.03605 -40.994632 -1052.5497 -514.88074 0 626000 -514.8834 -514.8834 458.07272 623.85397 84.571686 665.7925 -514.8834 0 626100 -514.8856 -514.8856 -36.434227 -22.906584 -46.111437 -40.284659 -514.8856 0 626200 -514.88571 -514.88571 -2.7692607 -2.9559402 2.7174444 -8.0692863 -514.88571 0 626300 -514.88571 -514.88571 0.77059506 1.3252883 1.8451015 -0.85860467 -514.88571 0 626400 -514.88572 -514.88572 0.31050153 1.2805974 0.34584616 -0.69493895 -514.88572 0 626500 -514.88572 -514.88572 -0.0086726142 -0.057639146 0.033290444 -0.0016691401 -514.88572 0 626600 -514.88572 -514.88572 0.0034133847 0.0031182536 0.0028593263 0.0042625741 -514.88572 0 626620 -514.88572 -514.88572 -0.00038040478 -0.00045122834 -0.00031614955 -0.00037383647 -514.88572 0 Loop time of 0.568135 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.880735041 -514.885715475 -514.885715475 Force two-norm initial, final = 0.907681 7.60213e-07 Force max component initial, final = 0.837018 3.58622e-07 Final line search alpha, max atom move = 1 3.58622e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46121 | 0.46121 | 0.46121 | 0.0 | 81.18 Neigh | 0.043086 | 0.043086 | 0.043086 | 0.0 | 7.58 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.14 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.04531 | | | 7.97 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: 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 = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626620 -514.94878 -514.94878 -523.25407 -278.04899 -75.910913 -1215.8023 -514.94878 0 626700 -514.95514 -514.95514 -42.670014 85.251812 -129.48304 -83.778813 -514.95514 0 626800 -514.95533 -514.95533 -2.3590737 2.5503775 -7.6122494 -2.0153493 -514.95533 0 626900 -514.95533 -514.95533 2.4032788 4.2200839 1.1657144 1.8240383 -514.95533 0 627000 -514.95533 -514.95533 0.34209289 0.64244243 0.80265826 -0.41882203 -514.95533 0 627100 -514.95533 -514.95533 0.069207398 0.16756383 -0.052300543 0.092358906 -514.95533 0 627200 -514.95533 -514.95533 -0.011311301 -0.013133585 0.009879672 -0.03067999 -514.95533 0 627300 -514.95533 -514.95533 0.00040837133 1.111939e-05 2.0430353e-05 0.0011935643 -514.95533 0 627315 -514.95533 -514.95533 -0.00038397178 -0.00040009589 -0.0004149206 -0.00033689885 -514.95533 0 Loop time of 0.625976 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.948778161 -514.955331951 -514.955331951 Force two-norm initial, final = 1.02494 5.71238e-07 Force max component initial, final = 0.96621 3.2951e-07 Final line search alpha, max atom move = 1 3.2951e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51568 | 0.51568 | 0.51568 | 0.0 | 82.38 Neigh | 0.040534 | 0.040534 | 0.040534 | 0.0 | 6.48 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.04982 | | | 7.96 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: 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 = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627315 -515.03941 -515.03941 -545.06983 -107.26967 -187.24957 -1340.6903 -515.03941 0 627400 -515.04689 -515.04689 33.656832 31.97627 33.227643 35.766584 -515.04689 0 627500 -515.04707 -515.04707 -5.2833586 0.97255075 -26.202578 9.3799512 -515.04707 0 627600 -515.04707 -515.04707 -3.5752009 -4.3049489 -3.7339544 -2.6866994 -515.04707 0 627700 -515.04707 -515.04707 -0.026955047 -0.048755513 -0.019647688 -0.01246194 -515.04707 0 627800 -515.04707 -515.04707 -0.003967929 0.023916125 -0.015166034 -0.020653878 -515.04707 0 627869 -515.04707 -515.04707 -0.00030712248 0.0013363708 0.002124029 -0.0043817673 -515.04707 0 Loop time of 0.520273 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 = -515.039413317 -515.047073206 -515.047073206 Force two-norm initial, final = 1.11877 9.65337e-06 Force max component initial, final = 1.06473 3.47985e-06 Final line search alpha, max atom move = 1 3.47985e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42323 | 0.42323 | 0.42323 | 0.0 | 81.35 Neigh | 0.038533 | 0.038533 | 0.038533 | 0.0 | 7.41 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 3.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04164 | | | 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: 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 = 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 : 627869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627869 -515.1491 -515.1491 -565.51244 19.885822 -268.38845 -1448.0347 -515.1491 0 627900 -515.15671 -515.15671 -83.628832 208.69193 -152.34614 -307.23229 -515.15671 0 628000 -515.15765 -515.15765 -2.359494 -8.8581324 1.9463309 -0.16668046 -515.15765 0 628100 -515.15766 -515.15766 -0.25148812 1.2646046 -0.41911396 -1.599955 -515.15766 0 628200 -515.15766 -515.15766 -0.16472523 -3.5217244 1.1191809 1.9083677 -515.15766 0 628300 -515.15766 -515.15766 0.14864857 0.11944956 0.22580983 0.10068633 -515.15766 0 628400 -515.15766 -515.15766 0.10367275 0.036884202 0.4129541 -0.13882006 -515.15766 0 628500 -515.15766 -515.15766 0.039006998 -0.014744427 0.11588668 0.015878744 -515.15766 0 628527 -515.15766 -515.15766 -0.043963519 -0.020995113 -0.058930098 -0.051965348 -515.15766 0 Loop time of 0.604165 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149104863 -515.157662787 -515.157662787 Force two-norm initial, final = 1.21668 0.00010106 Force max component initial, final = 1.1492 4.67464e-05 Final line search alpha, max atom move = 1 4.67464e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49801 | 0.49801 | 0.49801 | 0.0 | 82.43 Neigh | 0.037742 | 0.037742 | 0.037742 | 0.0 | 6.25 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 3.04 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.10 Other | | 0.04925 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 628527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628527 -515.27311 -515.27311 -554.25964 99.530706 -252.54022 -1509.7694 -515.27311 0 628600 -515.28186 -515.28186 -15.986495 -1.2021082 32.535268 -79.292644 -515.28186 0 628700 -515.28204 -515.28204 -1.4902337 -1.857479 0.46384615 -3.0770683 -515.28204 0 628800 -515.28204 -515.28204 -1.7059891 -2.7833337 -0.94129562 -1.393338 -515.28204 0 628900 -515.28204 -515.28204 1.2419897 1.5731625 -0.38892862 2.5417351 -515.28204 0 629000 -515.28204 -515.28204 0.28861935 0.30823265 0.093443362 0.46418204 -515.28204 0 629100 -515.28204 -515.28204 0.099676576 0.34411077 0.068988315 -0.11406935 -515.28204 0 629200 -515.28204 -515.28204 0.027272401 -0.013380558 0.027424851 0.067772908 -515.28204 0 629300 -515.28204 -515.28204 -0.0025807011 -0.0017820235 0.00076594753 -0.0067260272 -515.28204 0 629400 -515.28204 -515.28204 -1.1830359e-06 0.00014230775 -7.2984643e-07 -0.00014512701 -515.28204 0 629500 -515.28204 -515.28204 -9.2579595e-08 -1.0322753e-07 -1.7716773e-07 2.6564787e-09 -515.28204 0 629533 -515.28204 -515.28204 3.2026136e-08 4.4564126e-08 1.5531502e-08 3.5982781e-08 -515.28204 0 Loop time of 0.906556 on 1 procs for 1006 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.273107672 -515.28204263 -515.28204263 Force two-norm initial, final = 1.27028 4.89244e-11 Force max component initial, final = 1.19743 3.53168e-11 Final line search alpha, max atom move = 1 3.53168e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76921 | 0.76921 | 0.76921 | 0.0 | 84.85 Neigh | 0.033872 | 0.033872 | 0.033872 | 0.0 | 3.74 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 2.96 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.11 Other | | 0.07553 | | | 8.33 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 = 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 : 629533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629533 -515.4045 -515.4045 -525.41395 128.41549 -173.75908 -1530.8983 -515.4045 0 629600 -515.41332 -515.41332 4.9625296 -11.552766 -1.4957184 27.936073 -515.41332 0 629700 -515.41354 -515.41354 2.9622535 2.2493496 4.3959143 2.2414964 -515.41354 0 629800 -515.41355 -515.41355 -3.0088079 -2.9954934 -5.526357 -0.50457322 -515.41355 0 629900 -515.41355 -515.41355 0.18644656 -0.14373236 -0.89407994 1.597152 -515.41355 0 630000 -515.41355 -515.41355 0.13131208 0.0013321248 0.37950272 0.013101389 -515.41355 0 630028 -515.41355 -515.41355 -0.0021834574 0.010579629 -0.0098947205 -0.0072352806 -515.41355 0 Loop time of 0.472074 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 = -515.404495687 -515.413546342 -515.413546342 Force two-norm initial, final = 1.28276 2.67715e-05 Force max component initial, final = 1.21349 8.37973e-06 Final line search alpha, max atom move = 1 8.37973e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3854 | 0.3854 | 0.3854 | 0.0 | 81.64 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 7.02 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.13 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.03814 | | | 8.08 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: 19494 ave 19494 max 19494 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 : 630028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630028 -515.53736 -515.53736 -592.53516 52.37835 -71.231623 -1758.7522 -515.53736 0 630100 -515.54807 -515.54807 -1.2529374 43.01735 53.611719 -100.38788 -515.54807 0 630200 -515.54845 -515.54845 3.9903567 13.748824 3.2722479 -5.0500016 -515.54845 0 630300 -515.54848 -515.54848 4.9733946 6.4534047 0.87615245 7.5906267 -515.54848 0 630400 -515.54848 -515.54848 0.82865958 0.59602944 2.0876856 -0.19773628 -515.54848 0 630500 -515.54848 -515.54848 0.35916086 0.63629353 0.34018287 0.10100618 -515.54848 0 630600 -515.54848 -515.54848 0.23816608 0.22340269 0.4336645 0.057431039 -515.54848 0 630700 -515.54848 -515.54848 -0.04288645 -0.15210925 -0.029974843 0.053424745 -515.54848 0 630761 -515.54848 -515.54848 0.0038782877 0.0058560436 0.0074049811 -0.0016261618 -515.54848 0 Loop time of 0.719092 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 = -515.53735616 -515.548477667 -515.548477667 Force two-norm initial, final = 1.4501 8.79454e-06 Force max component initial, final = 1.39336 5.86325e-06 Final line search alpha, max atom move = 1 5.86325e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 79.40 Neigh | 0.066721 | 0.066721 | 0.066721 | 0.0 | 9.28 Comm | 0.02333 | 0.02333 | 0.02333 | 0.0 | 3.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.05725 | | | 7.96 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 162 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 : 630761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630761 -515.67432 -515.67432 -765.34653 -248.04302 -76.389507 -1971.6071 -515.67432 0 630800 -515.68628 -515.68628 -57.905935 -86.651652 0.066630394 -87.132783 -515.68628 0 630900 -515.6871 -515.6871 8.2767179 10.515905 5.145907 9.168341 -515.6871 0 631000 -515.6871 -515.6871 1.7019503 1.6254364 3.4518841 0.028530434 -515.6871 0 631100 -515.6871 -515.6871 0.87672339 -0.47543629 1.7587437 1.3468628 -515.6871 0 631200 -515.6871 -515.6871 -0.54482905 -0.45323151 -0.58326893 -0.59798672 -515.6871 0 631300 -515.6871 -515.6871 -0.0035247084 -0.0014969073 -0.0052612073 -0.0038160106 -515.6871 0 631360 -515.6871 -515.6871 -5.5825627e-05 0.00025407228 -0.00026261056 -0.0001589386 -515.6871 0 Loop time of 0.565541 on 1 procs for 599 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 = -515.674317373 -515.687100873 -515.687100873 Force two-norm initial, final = 1.62955 3.3558e-07 Force max component initial, final = 1.56104 2.07777e-07 Final line search alpha, max atom move = 1 2.07777e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 82.33 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 6.45 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.10 Other | | 0.04542 | | | 8.03 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 = 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 : 631360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631360 -515.81551 -515.81551 -839.16541 -546.78474 -109.79693 -1860.9146 -515.81551 0 631400 -515.82535 -515.82535 -108.67604 -467.16577 -130.47228 271.60995 -515.82535 0 631500 -515.82609 -515.82609 -12.089076 -14.428418 -19.126619 -2.7121914 -515.82609 0 631600 -515.82609 -515.82609 -0.11779447 -0.16063502 -0.16144184 -0.031306562 -515.82609 0 631700 -515.8261 -515.8261 0.063504906 -0.15165569 0.27845392 0.063716491 -515.8261 0 631800 -515.8261 -515.8261 -5.2952047e-05 -0.00089858528 0.0018968263 -0.0011570972 -515.8261 0 631814 -515.8261 -515.8261 -0.0081028397 -0.0062459719 -0.011857189 -0.0062053585 -515.8261 0 Loop time of 0.455138 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815513635 -515.82609555 -515.82609555 Force two-norm initial, final = 1.59166 1.16936e-05 Force max component initial, final = 1.47236 9.37509e-06 Final line search alpha, max atom move = 1 9.37509e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35297 | 0.35297 | 0.35297 | 0.0 | 77.55 Neigh | 0.050825 | 0.050825 | 0.050825 | 0.0 | 11.17 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 3.33 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.03567 | | | 7.84 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 631814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631814 -515.94545 -515.94545 -647.25431 -530.31614 56.933361 -1468.3801 -515.94545 0 631900 -515.95187 -515.95187 10.022834 12.613193 12.125255 5.3300546 -515.95187 0 632000 -515.95193 -515.95193 3.8103533 2.1455922 2.9605433 6.3249243 -515.95193 0 632100 -515.95193 -515.95193 4.9839235 6.849694 2.3246332 5.7774432 -515.95193 0 632200 -515.95193 -515.95193 0.33737674 0.49179156 0.098231359 0.42210729 -515.95193 0 632276 -515.95193 -515.95193 0.058312315 -0.0026921823 0.16079382 0.016835313 -515.95193 0 Loop time of 0.453086 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.945446566 -515.951933168 -515.951933168 Force two-norm initial, final = 1.28234 0.000136413 Force max component initial, final = 1.16105 0.00012707 Final line search alpha, max atom move = 1 0.00012707 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36581 | 0.36581 | 0.36581 | 0.0 | 80.74 Neigh | 0.035419 | 0.035419 | 0.035419 | 0.0 | 7.82 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.17 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.03695 | | | 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: 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 = 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 : 632276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632276 -516.0464 -516.0464 -429.50368 -501.93177 241.91209 -1028.4914 -516.0464 0 632300 -516.04929 -516.04929 37.042718 94.15034 -1.6403395 18.618155 -516.04929 0 632400 -516.04956 -516.04956 -1.3897194 11.453982 -10.010296 -5.6128438 -516.04956 0 632500 -516.04956 -516.04956 0.54640852 0.85380643 0.42508512 0.36033399 -516.04956 0 632600 -516.04957 -516.04957 -0.030044813 -0.61616029 0.13583519 0.39019066 -516.04957 0 632638 -516.04957 -516.04957 0.00058917054 0.027579481 0.003983596 -0.029795566 -516.04957 0 Loop time of 0.328663 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046402734 -516.049565146 -516.049565146 Force two-norm initial, final = 0.957545 3.47786e-05 Force max component initial, final = 0.812872 2.35506e-05 Final line search alpha, max atom move = 1 2.35506e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26896 | 0.26896 | 0.26896 | 0.0 | 81.84 Neigh | 0.022957 | 0.022957 | 0.022957 | 0.0 | 6.98 Comm | 0.010246 | 0.010246 | 0.010246 | 0.0 | 3.12 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.10 Other | | 0.02607 | | | 7.93 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 = 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 : 632638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632638 -516.1088 -516.1088 -242.15259 -515.6878 388.82837 -599.59835 -516.1088 0 632700 -516.1099 -516.1099 1.9005872 7.9461877 0.21037328 -2.4547994 -516.1099 0 632800 -516.10993 -516.10993 0.30779515 1.1129378 -0.70756462 0.51801229 -516.10993 0 632900 -516.10993 -516.10993 0.26269893 0.49287017 -0.28240456 0.57763116 -516.10993 0 633000 -516.10993 -516.10993 0.10808604 -0.41611458 0.44254676 0.29782595 -516.10993 0 633100 -516.10993 -516.10993 0.0030863431 0.0017914116 0.003968634 0.0034989837 -516.10993 0 633144 -516.10993 -516.10993 0.00062294322 0.00085963139 0.00062875166 0.0003804466 -516.10993 0 Loop time of 0.435028 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.108804432 -516.109928976 -516.109928976 Force two-norm initial, final = 0.711944 8.98512e-07 Force max component initial, final = 0.47377 6.79268e-07 Final line search alpha, max atom move = 1 6.79268e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 86.12 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 2.55 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 2.89 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.11 Other | | 0.03614 | | | 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 = 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 : 633144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633144 -516.13083 -516.13083 -83.272015 -533.17377 488.44546 -205.08774 -516.13083 0 633200 -516.13105 -516.13105 -2.1884696 -8.205099 5.604545 -3.964855 -516.13105 0 633300 -516.13106 -516.13106 0.27346832 0.53931309 -0.32802714 0.60911902 -516.13106 0 633400 -516.13106 -516.13106 -0.013327343 -0.5002953 -0.41627296 0.87658623 -516.13106 0 633500 -516.13106 -516.13106 -0.018111991 -0.3739717 0.19251126 0.12712447 -516.13106 0 633595 -516.13106 -516.13106 4.4980707e-05 1.7811623e-05 0.00041442451 -0.00029729401 -516.13106 0 Loop time of 0.381958 on 1 procs for 451 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 = -516.13083412 -516.131059125 -516.131059125 Force two-norm initial, final = 0.595996 2.81239e-06 Force max component initial, final = 0.421226 6.72047e-07 Final line search alpha, max atom move = 1 6.72047e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32771 | 0.32771 | 0.32771 | 0.0 | 85.80 Neigh | 0.010771 | 0.010771 | 0.010771 | 0.0 | 2.82 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 2.94 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.11 Other | | 0.03177 | | | 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: 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 : 633595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633595 -516.11701 -516.11701 60.128379 -502.98258 543.60508 139.76263 -516.11701 0 633600 -516.11715 -516.11715 -37.869632 -58.750545 121.80726 -176.66561 -516.11715 0 633700 -516.11717 -516.11717 -0.14055083 0.015404525 1.390361 -1.827418 -516.11717 0 633800 -516.11717 -516.11717 -0.38775562 -0.46606529 -0.52516004 -0.17204152 -516.11717 0 633900 -516.11717 -516.11717 0.27698094 0.43912671 -0.010087242 0.40190335 -516.11717 0 634000 -516.11717 -516.11717 0.0029439315 -0.0081395055 0.0067944479 0.010176852 -516.11717 0 634095 -516.11717 -516.11717 -0.0010747221 -0.00058996859 -0.002371343 -0.00026285455 -516.11717 0 Loop time of 0.413473 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.11700878 -516.117171477 -516.117171477 Force two-norm initial, final = 0.596427 1.95499e-06 Force max component initial, final = 0.429447 1.87294e-06 Final line search alpha, max atom move = 1 1.87294e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35927 | 0.35927 | 0.35927 | 0.0 | 86.89 Neigh | 0.0072792 | 0.0072792 | 0.0072792 | 0.0 | 1.76 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 2.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.10 Other | | 0.03461 | | | 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: 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 = 19 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 : 634095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634095 -516.07663 -516.07663 204.01348 -377.93824 561.98161 427.99708 -516.07663 0 634100 -516.07699 -516.07699 -181.07672 -509.74831 242.7477 -276.22953 -516.07699 0 634200 -516.07723 -516.07723 -3.7573741 -0.86585729 -3.3196898 -7.0865753 -516.07723 0 634300 -516.07723 -516.07723 0.48611807 0.30033528 0.20495918 0.95305975 -516.07723 0 634400 -516.07723 -516.07723 -0.019422415 0.025780932 0.019961222 -0.1040094 -516.07723 0 634500 -516.07723 -516.07723 -0.0026575069 0.00094192044 -0.0077873951 -0.0011270461 -516.07723 0 634509 -516.07723 -516.07723 0.00019643881 -0.0010664107 -0.00037832323 0.0020340504 -516.07723 0 Loop time of 0.354817 on 1 procs for 414 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.076628736 -516.077227714 -516.077227714 Force two-norm initial, final = 0.64169 2.16468e-06 Force max component initial, final = 0.443979 1.60693e-06 Final line search alpha, max atom move = 1 1.60693e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30031 | 0.30031 | 0.30031 | 0.0 | 84.64 Neigh | 0.014585 | 0.014585 | 0.014585 | 0.0 | 4.11 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.11 Other | | 0.02895 | | | 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 = 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 : 634509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634509 -516.02224 -516.02224 362.41309 -125.39126 552.46624 660.1643 -516.02224 0 634600 -516.02349 -516.02349 -0.82467529 3.6941705 -4.7871544 -1.3810419 -516.02349 0 634700 -516.0235 -516.0235 2.0648778 0.073901902 3.5834245 2.5373069 -516.0235 0 634800 -516.0235 -516.0235 -0.30094457 -2.115338 0.22028901 0.99221524 -516.0235 0 634900 -516.0235 -516.0235 0.05880443 0.029001754 0.082818045 0.064593491 -516.0235 0 635000 -516.0235 -516.0235 -0.0015281827 0.00029465142 -0.0031668557 -0.0017123437 -516.0235 0 Loop time of 0.429864 on 1 procs for 491 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 = -516.022237505 -516.023501297 -516.023501297 Force two-norm initial, final = 0.705641 4.85793e-06 Force max component initial, final = 0.521607 2.50237e-06 Final line search alpha, max atom move = 1 2.50237e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3603 | 0.3603 | 0.3603 | 0.0 | 83.82 Neigh | 0.020495 | 0.020495 | 0.020495 | 0.0 | 4.77 Comm | 0.013091 | 0.013091 | 0.013091 | 0.0 | 3.05 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03542 | | | 8.24 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: 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 = 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 : 635000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635000 -515.96796 -515.96796 521.18155 215.94629 518.32449 829.27386 -515.96796 0 635100 -515.96989 -515.96989 3.5720023 0.62342715 2.8667122 7.2258675 -515.96989 0 635200 -515.9699 -515.9699 0.348187 -0.21359731 0.38434974 0.87380856 -515.9699 0 635300 -515.9699 -515.9699 -0.12598522 -0.33137254 -0.054753652 0.0081705227 -515.9699 0 635400 -515.9699 -515.9699 -0.024370289 -0.026883229 -0.025642842 -0.020584796 -515.9699 0 635411 -515.9699 -515.9699 0.0082302526 -0.077926891 0.0069759343 0.095641715 -515.9699 0 Loop time of 0.370605 on 1 procs for 411 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 = -515.967964382 -515.96990373 -515.96990373 Force two-norm initial, final = 0.814832 0.00010511 Force max component initial, final = 0.655364 7.55911e-05 Final line search alpha, max atom move = 1 7.55911e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30045 | 0.30045 | 0.30045 | 0.0 | 81.07 Neigh | 0.028266 | 0.028266 | 0.028266 | 0.0 | 7.63 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 3.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.11 Other | | 0.02973 | | | 8.02 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 635411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635411 -515.9254 -515.9254 546.73148 332.54809 438.71229 868.93407 -515.9254 0 635500 -515.92741 -515.92741 0.91559946 12.701636 13.514833 -23.469671 -515.92741 0 635600 -515.92742 -515.92742 -0.042202616 0.25029067 -0.047556535 -0.32934198 -515.92742 0 635700 -515.92742 -515.92742 0.13377554 0.14471238 0.094081717 0.16253252 -515.92742 0 635800 -515.92742 -515.92742 -0.0012245699 -0.0012669841 -0.001153664 -0.0012530618 -515.92742 0 635877 -515.92742 -515.92742 5.1852098e-09 -5.6267154e-07 7.8539605e-07 -2.0716888e-07 -515.92742 0 Loop time of 0.42359 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.925395054 -515.927423898 -515.927423898 Force two-norm initial, final = 0.834853 7.90596e-10 Force max component initial, final = 0.68693 6.21107e-10 Final line search alpha, max atom move = 1 6.21107e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34997 | 0.34997 | 0.34997 | 0.0 | 82.62 Neigh | 0.024831 | 0.024831 | 0.024831 | 0.0 | 5.86 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.09 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.03519 | | | 8.31 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 : 635877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635877 -515.89416 -515.89416 299.65938 -121.00635 297.49412 722.49038 -515.89416 0 635900 -515.89511 -515.89511 -82.330742 -30.721607 -86.479418 -129.7912 -515.89511 0 636000 -515.89536 -515.89536 -8.728116 4.7654718 -17.471584 -13.478236 -515.89536 0 636100 -515.89537 -515.89537 -1.3798764 -1.3175991 -1.346819 -1.475211 -515.89537 0 636200 -515.89537 -515.89537 -0.47176882 0.32341305 -0.65435567 -1.0843638 -515.89537 0 636300 -515.89537 -515.89537 0.0055522708 -0.0025885127 -0.028902329 0.048147654 -515.89537 0 636400 -515.89537 -515.89537 0.0017314247 0.0013784499 0.0023862126 0.0014296117 -515.89537 0 636500 -515.89537 -515.89537 0.00010002305 0.00013963162 0.00028531085 -0.00012487333 -515.89537 0 636600 -515.89537 -515.89537 1.3392649e-05 1.3114332e-05 1.2687724e-05 1.4375891e-05 -515.89537 0 636696 -515.89537 -515.89537 -3.0082628e-09 8.5554612e-10 -1.2108703e-09 -8.6694644e-09 -515.89537 0 Loop time of 0.708998 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894161202 -515.895370605 -515.895370605 Force two-norm initial, final = 0.638907 1.27854e-11 Force max component initial, final = 0.571359 6.85559e-12 Final line search alpha, max atom move = 1 6.85559e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 84.30 Neigh | 0.031352 | 0.031352 | 0.031352 | 0.0 | 4.42 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.05789 | | | 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: 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 = 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 : 636696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636696 -515.86894 -515.86894 227.1685 -183.44689 198.18712 666.76528 -515.86894 0 636700 -515.86907 -515.86907 -217.20297 -357.49605 -394.72021 100.60735 -515.86907 0 636800 -515.86983 -515.86983 -0.025612414 -14.739738 28.247821 -13.584921 -515.86983 0 636900 -515.86984 -515.86984 0.45267546 -0.98474624 1.6599834 0.6827892 -515.86984 0 637000 -515.86984 -515.86984 -1.2251148 -1.2650549 -0.28101318 -2.1292764 -515.86984 0 637100 -515.86984 -515.86984 0.15584435 0.16099097 0.17718513 0.12935696 -515.86984 0 637103 -515.86984 -515.86984 0.083670458 0.095187437 0.083317946 0.072505992 -515.86984 0 Loop time of 0.360421 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868942856 -515.869841943 -515.869841943 Force two-norm initial, final = 0.577231 0.000154042 Force max component initial, final = 0.527399 7.53115e-05 Final line search alpha, max atom move = 1 7.53115e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2935 | 0.2935 | 0.2935 | 0.0 | 81.43 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 7.42 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 3.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.02848 | | | 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: 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 = 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 : 637103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637103 -515.85235 -515.85235 240.93431 -48.280058 117.50911 653.57388 -515.85235 0 637200 -515.85313 -515.85313 -1.484823 -0.18085803 -2.357135 -1.9164761 -515.85313 0 637300 -515.85313 -515.85313 -0.082491045 -0.20283231 -0.1672799 0.12263907 -515.85313 0 637400 -515.85313 -515.85313 -0.080552052 -0.084117037 0.016098789 -0.17363791 -515.85313 0 637484 -515.85313 -515.85313 0.004469517 0.0047527413 -0.001906319 0.010562129 -515.85313 0 Loop time of 0.323271 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852350309 -515.853129363 -515.853129363 Force two-norm initial, final = 0.531993 3.58649e-05 Force max component initial, final = 0.517053 8.35522e-06 Final line search alpha, max atom move = 1 8.35522e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27004 | 0.27004 | 0.27004 | 0.0 | 83.53 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 5.15 Comm | 0.0098677 | 0.0098677 | 0.0098677 | 0.0 | 3.05 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.10 Other | | 0.02636 | | | 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: 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 = 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 : 637484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637484 -515.84627 -515.84627 255.49161 90.412919 40.410396 635.65152 -515.84627 0 637500 -515.84672 -515.84672 26.433066 16.828351 32.698699 29.772148 -515.84672 0 637600 -515.84693 -515.84693 17.624745 1.911525 26.813634 24.149074 -515.84693 0 637700 -515.84693 -515.84693 0.096055816 0.054319767 0.07406947 0.15977821 -515.84693 0 637800 -515.84693 -515.84693 0.021041313 -0.099043836 0.085967906 0.076199869 -515.84693 0 637826 -515.84693 -515.84693 0.0059064486 0.011447254 -0.0075930306 0.013865123 -515.84693 0 Loop time of 0.325177 on 1 procs for 342 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 = -515.846271882 -515.84692768 -515.84692768 Force two-norm initial, final = 0.5123 1.87058e-05 Force max component initial, final = 0.502973 1.09703e-05 Final line search alpha, max atom move = 1 1.09703e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26651 | 0.26651 | 0.26651 | 0.0 | 81.96 Neigh | 0.02066 | 0.02066 | 0.02066 | 0.0 | 6.35 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.14 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.02739 | | | 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: 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 : 637826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637826 -515.85077 -515.85077 252.92087 216.21814 -38.791523 581.33597 -515.85077 0 637900 -515.85125 -515.85125 10.139366 11.843017 8.3619019 10.213178 -515.85125 0 638000 -515.85128 -515.85128 0.68588426 0.68343585 0.66041385 0.71380307 -515.85128 0 638100 -515.85128 -515.85128 0.028179502 0.038090868 0.00024450751 0.046203131 -515.85128 0 638195 -515.85128 -515.85128 3.8056184e-06 0.00081273032 0.00081070146 -0.0016120149 -515.85128 0 Loop time of 0.356514 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850768615 -515.85127788 -515.85127788 Force two-norm initial, final = 0.494433 2.00945e-06 Force max component initial, final = 0.460083 1.27572e-06 Final line search alpha, max atom move = 1 1.27572e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28839 | 0.28839 | 0.28839 | 0.0 | 80.89 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 7.41 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 3.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.10 Other | | 0.02985 | | | 8.37 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: 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 = 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 : 638195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638195 -515.86405 -515.86405 222.25543 322.35863 -104.72047 449.12813 -515.86405 0 638200 -515.86417 -515.86417 -45.699395 -184.10181 -113.41839 160.42202 -515.86417 0 638300 -515.86438 -515.86438 -7.9651184 -14.814512 -10.120603 1.0397596 -515.86438 0 638400 -515.86438 -515.86438 -0.22231589 0.1052628 -0.42424787 -0.34796261 -515.86438 0 638500 -515.86438 -515.86438 -0.0030126543 -0.028249856 0.00040910222 0.018802791 -515.86438 0 638600 -515.86438 -515.86438 -2.8787442e-07 -6.1698042e-07 8.3788173e-08 -3.3043101e-07 -515.86438 0 638644 -515.86438 -515.86438 -7.3696549e-08 -1.7728388e-06 -1.6108391e-06 3.1625883e-06 -515.86438 0 Loop time of 0.403544 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864048873 -515.864377229 -515.864377229 Force two-norm initial, final = 0.448657 3.15539e-09 Force max component initial, final = 0.35552 2.50342e-09 Final line search alpha, max atom move = 1 2.50342e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34378 | 0.34378 | 0.34378 | 0.0 | 85.19 Neigh | 0.011192 | 0.011192 | 0.011192 | 0.0 | 2.77 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 3.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.11 Other | | 0.03585 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 638644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638644 -515.884 -515.884 -23.948654 62.010935 -215.57269 81.715794 -515.884 0 638700 -515.88423 -515.88423 -0.075142603 -0.40871006 -0.043656136 0.22693839 -515.88423 0 638800 -515.88423 -515.88423 -0.025202471 -0.035538563 0.26069804 -0.30076689 -515.88423 0 638897 -515.88423 -515.88423 0.0074850438 0.0050878697 -7.3044691e-05 0.017440306 -515.88423 0 Loop time of 0.233222 on 1 procs for 253 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 = -515.883996794 -515.884228193 -515.884228193 Force two-norm initial, final = 0.208364 1.56791e-05 Force max component initial, final = 0.170672 1.3807e-05 Final line search alpha, max atom move = 1 1.3807e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20023 | 0.20023 | 0.20023 | 0.0 | 85.85 Neigh | 0.004565 | 0.004565 | 0.004565 | 0.0 | 1.96 Comm | 0.0070217 | 0.0070217 | 0.0070217 | 0.0 | 3.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.11 Other | | 0.02109 | | | 9.04 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 = 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 : 638897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638897 -515.9137 -515.9137 -358.9099 -369.27998 -344.36609 -363.08363 -515.9137 0 638900 -515.9144 -515.9144 244.4622 392.03666 132.94364 208.40629 -515.9144 0 639000 -515.91465 -515.91465 1.3329286 3.8682562 -1.2268198 1.3573493 -515.91465 0 639100 -515.91465 -515.91465 0.89781914 -0.56579815 1.1527934 2.1064622 -515.91465 0 639200 -515.91465 -515.91465 0.045645402 0.091921387 0.051906582 -0.0068917646 -515.91465 0 639300 -515.91465 -515.91465 0.054804147 -0.016587665 0.12830871 0.052691398 -515.91465 0 639400 -515.91465 -515.91465 -0.00015241975 -8.4201381e-05 -0.00014109898 -0.00023195888 -515.91465 0 639402 -515.91465 -515.91465 -3.0300304e-05 -0.00019970965 -9.3267811e-05 0.00020207655 -515.91465 0 Loop time of 0.450441 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913701912 -515.914654844 -515.914654844 Force two-norm initial, final = 0.51365 2.57746e-07 Force max component initial, final = 0.292358 1.59958e-07 Final line search alpha, max atom move = 1 1.59958e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37785 | 0.37785 | 0.37785 | 0.0 | 83.88 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 4.24 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 3.05 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.03914 | | | 8.69 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 = 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 : 639402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639402 -515.95227 -515.95227 -383.3381 -239.07777 -401.03171 -509.90483 -515.95227 0 639500 -515.95339 -515.95339 -1.0779383 4.9008569 2.2088789 -10.343551 -515.95339 0 639600 -515.95339 -515.95339 -2.2026896 -4.1904727 0.59083973 -3.0084359 -515.95339 0 639700 -515.95339 -515.95339 0.23907599 0.94181016 -0.19138978 -0.033192421 -515.95339 0 639800 -515.95339 -515.95339 -0.078251825 -0.2896296 0.27594567 -0.22107155 -515.95339 0 639900 -515.95339 -515.95339 -0.041454593 -0.078062781 -0.046612901 0.0003119032 -515.95339 0 639907 -515.95339 -515.95339 0.056231538 0.039588124 0.058641804 0.070464684 -515.95339 0 Loop time of 0.468082 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 = -515.952268573 -515.953394122 -515.953394122 Force two-norm initial, final = 0.567634 8.4732e-05 Force max component initial, final = 0.403588 5.57661e-05 Final line search alpha, max atom move = 1 5.57661e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38599 | 0.38599 | 0.38599 | 0.0 | 82.46 Neigh | 0.027662 | 0.027662 | 0.027662 | 0.0 | 5.91 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 3.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.03922 | | | 8.38 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 = 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 : 639907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639907 -515.9887 -515.9887 -272.79546 51.773894 -428.82946 -441.3308 -515.9887 0 640000 -515.98939 -515.98939 -3.0849535 11.193043 -7.1955284 -13.252375 -515.98939 0 640100 -515.98939 -515.98939 0.26022506 -0.565604 2.2131814 -0.86690222 -515.98939 0 640200 -515.98939 -515.98939 0.047973998 -0.30267426 0.45656822 -0.0099719664 -515.98939 0 640289 -515.98939 -515.98939 -0.011192448 -0.0056718477 -0.0096643044 -0.018241193 -515.98939 0 Loop time of 0.370778 on 1 procs for 382 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988698164 -515.989392369 -515.989392369 Force two-norm initial, final = 0.502516 2.18504e-05 Force max component initial, final = 0.349225 1.44338e-05 Final line search alpha, max atom move = 1 1.44338e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30147 | 0.30147 | 0.30147 | 0.0 | 81.31 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 6.89 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 3.16 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.11 Other | | 0.03159 | | | 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 = 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 : 640289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640289 -516.01053 -516.01053 -129.08263 274.85452 -422.73824 -239.36418 -516.01053 0 640300 -516.01073 -516.01073 -94.839414 -110.03922 -66.319457 -108.15956 -516.01073 0 640400 -516.01076 -516.01076 -0.66660697 -0.66354746 0.24825632 -1.5845298 -516.01076 0 640500 -516.01076 -516.01076 0.026938014 -0.035032056 -0.16823683 0.28408292 -516.01076 0 640600 -516.01076 -516.01076 0.064379784 0.10380494 0.053486563 0.035847848 -516.01076 0 640607 -516.01076 -516.01076 -0.03062418 -0.067175302 0.07358969 -0.098286927 -516.01076 0 Loop time of 0.273553 on 1 procs for 318 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 = -516.010528478 -516.010763249 -516.010763249 Force two-norm initial, final = 0.44597 0.00013433 Force max component initial, final = 0.334462 7.77624e-05 Final line search alpha, max atom move = 1 7.77624e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23364 | 0.23364 | 0.23364 | 0.0 | 85.41 Neigh | 0.0081921 | 0.0081921 | 0.0081921 | 0.0 | 2.99 Comm | 0.0080919 | 0.0080919 | 0.0080919 | 0.0 | 2.96 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.11 Other | | 0.02325 | | | 8.50 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 = 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 : 640607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640607 -516.008 -516.008 14.325999 398.41732 -384.78859 29.349266 -516.008 0 640700 -516.00807 -516.00807 -0.2872651 -0.89316977 0.071588844 -0.040214358 -516.00807 0 640800 -516.00807 -516.00807 -0.23862263 -0.27611751 -0.17184507 -0.26790529 -516.00807 0 640900 -516.00807 -516.00807 -0.22185075 -0.097571408 -0.30584937 -0.26213147 -516.00807 0 641000 -516.00807 -516.00807 0.013644244 0.011050596 0.033365042 -0.0034829066 -516.00807 0 641027 -516.00807 -516.00807 -0.03114208 -0.027369188 -0.0061236715 -0.059933381 -516.00807 0 Loop time of 0.355625 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.008003719 -516.008067264 -516.008067264 Force two-norm initial, final = 0.438882 5.27702e-05 Force max component initial, final = 0.315198 4.74147e-05 Final line search alpha, max atom move = 1 4.74147e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30837 | 0.30837 | 0.30837 | 0.0 | 86.71 Neigh | 0.0050778 | 0.0050778 | 0.0050778 | 0.0 | 1.43 Comm | 0.010394 | 0.010394 | 0.010394 | 0.0 | 2.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.11 Other | | 0.0313 | | | 8.80 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: 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 = 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 : 641027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641027 -515.97507 -515.97507 159.00172 448.55185 -314.533 342.98631 -515.97507 0 641100 -515.9755 -515.9755 -5.4873472 -6.7994958 -4.9163201 -4.7462256 -515.9755 0 641200 -515.9755 -515.9755 0.083012463 -0.11510132 0.5872034 -0.22306469 -515.9755 0 641300 -515.97551 -515.97551 -0.48958073 -0.30306446 -0.69228779 -0.47338992 -515.97551 0 641400 -515.97551 -515.97551 -0.14856324 -0.18051666 -0.22649363 -0.03867943 -515.97551 0 641449 -515.97551 -515.97551 0.013030874 0.030191667 0.0082876889 0.00061326477 -515.97551 0 Loop time of 0.372217 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.975065628 -515.975505034 -515.975505034 Force two-norm initial, final = 0.519192 2.80693e-05 Force max component initial, final = 0.354863 2.38834e-05 Final line search alpha, max atom move = 1 2.38834e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31543 | 0.31543 | 0.31543 | 0.0 | 84.74 Neigh | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.44 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 3.03 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.11 Other | | 0.03221 | | | 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: 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 = 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 : 641449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641449 -515.91047 -515.91047 309.41304 466.80551 -202.95266 664.38626 -515.91047 0 641500 -515.91199 -515.91199 7.749203 4.4897095 14.878879 3.8790209 -515.91199 0 641600 -515.91203 -515.91203 -0.55582966 -1.0740679 0.51866308 -1.1120842 -515.91203 0 641700 -515.91203 -515.91203 -0.11794112 -0.24336171 0.12991189 -0.24037354 -515.91203 0 641800 -515.91203 -515.91203 -0.013204177 -0.010204613 -0.014129048 -0.015278872 -515.91203 0 641875 -515.91203 -515.91203 0.00038393641 0.0023176678 -9.421505e-05 -0.0010716435 -515.91203 0 Loop time of 0.388672 on 1 procs for 426 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 = -515.910468105 -515.912030847 -515.912030847 Force two-norm initial, final = 0.685852 2.16504e-06 Force max component initial, final = 0.525661 1.83383e-06 Final line search alpha, max atom move = 1 1.83383e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 82.81 Neigh | 0.020827 | 0.020827 | 0.020827 | 0.0 | 5.36 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03334 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 641875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641875 -515.81883 -515.81883 422.34381 455.67063 -80.667773 892.02858 -515.81883 0 641900 -515.82185 -515.82185 3.5405937 110.3082 -163.86591 64.179486 -515.82185 0 642000 -515.82222 -515.82222 3.4855324 0.61588269 3.7568247 6.0838899 -515.82222 0 642100 -515.82223 -515.82223 0.144914 1.5832254 -0.50649701 -0.64198639 -515.82223 0 642200 -515.82223 -515.82223 -0.13010243 -0.97706192 0.099350506 0.48740413 -515.82223 0 642300 -515.82223 -515.82223 -0.052749191 -0.22339526 -0.0010206809 0.066168367 -515.82223 0 642339 -515.82223 -515.82223 -0.0022831631 -0.0065730251 -0.0033647864 0.0030883223 -515.82223 0 Loop time of 0.543745 on 1 procs for 464 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 = -515.818825462 -515.822230946 -515.822230946 Force two-norm initial, final = 0.837084 6.72726e-06 Force max component initial, final = 0.705905 5.20275e-06 Final line search alpha, max atom move = 1 5.20275e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38177 | 0.38177 | 0.38177 | 0.0 | 70.21 Neigh | 0.056456 | 0.056456 | 0.056456 | 0.0 | 10.38 Comm | 0.059003 | 0.059003 | 0.059003 | 0.0 | 10.85 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.04598 | | | 8.46 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 = 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 : 642339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642339 -515.7097 -515.7097 521.21944 443.19889 52.696316 1067.7631 -515.7097 0 642400 -515.71485 -515.71485 23.033822 64.56506 24.408923 -19.872517 -515.71485 0 642500 -515.71509 -515.71509 -1.9761314 -4.4445524 1.0386488 -2.5224905 -515.71509 0 642600 -515.71509 -515.71509 0.017167448 0.029744271 0.8139042 -0.79214612 -515.71509 0 642700 -515.71509 -515.71509 2.9084958e-06 3.8936995e-05 7.5453249e-05 -0.00010566476 -515.71509 0 642763 -515.71509 -515.71509 3.0089088e-06 3.3934601e-06 3.155983e-06 2.4772834e-06 -515.71509 0 Loop time of 0.364795 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709704032 -515.715094315 -515.715094315 Force two-norm initial, final = 0.973778 4.16697e-09 Force max component initial, final = 0.845255 2.6873e-09 Final line search alpha, max atom move = 1 2.6873e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29982 | 0.29982 | 0.29982 | 0.0 | 82.19 Neigh | 0.022868 | 0.022868 | 0.022868 | 0.0 | 6.27 Comm | 0.011563 | 0.011563 | 0.011563 | 0.0 | 3.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.11 Other | | 0.03008 | | | 8.25 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: 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 : 642763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642763 -515.59226 -515.59226 498.83512 261.53624 86.931323 1148.0378 -515.59226 0 642800 -515.5985 -515.5985 22.390399 3.0468947 51.384763 12.73954 -515.5985 0 642900 -515.5988 -515.5988 0.80216043 4.2637504 -7.207797 5.3505279 -515.5988 0 643000 -515.5988 -515.5988 6.1455639 6.1583661 5.4415087 6.8368169 -515.5988 0 643100 -515.5988 -515.5988 -0.62622693 -0.50757766 -0.8855146 -0.48558855 -515.5988 0 643200 -515.5988 -515.5988 0.001240762 -0.016308793 0.006088049 0.01394303 -515.5988 0 643212 -515.5988 -515.5988 0.0024576827 0.0082049065 0.00084323381 -0.0016750921 -515.5988 0 Loop time of 0.392298 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592259413 -515.598804537 -515.598804537 Force two-norm initial, final = 1.00261 6.96142e-06 Force max component initial, final = 0.909189 6.501e-06 Final line search alpha, max atom move = 1 6.501e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31904 | 0.31904 | 0.31904 | 0.0 | 81.33 Neigh | 0.028712 | 0.028712 | 0.028712 | 0.0 | 7.32 Comm | 0.01253 | 0.01253 | 0.01253 | 0.0 | 3.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.10 Other | | 0.03152 | | | 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: 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 : 643212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643212 -515.46821 -515.46821 333.55588 -123.88699 10.294661 1114.26 -515.46821 0 643300 -515.47453 -515.47453 -53.837796 -27.115259 -77.489139 -56.908991 -515.47453 0 643400 -515.47463 -515.47463 -2.1967012 -5.1927925 3.4703746 -4.8676857 -515.47463 0 643500 -515.47463 -515.47463 1.7687032 0.63098032 2.2679849 2.4071444 -515.47463 0 643600 -515.47463 -515.47463 0.048768553 0.18213026 -0.12948395 0.093659345 -515.47463 0 643700 -515.47463 -515.47463 -0.0045253469 -0.0065548981 -0.0052824654 -0.0017386773 -515.47463 0 643754 -515.47463 -515.47463 -4.3707141e-05 -0.00099386854 0.0012621 -0.00039935286 -515.47463 0 Loop time of 0.473863 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4682118 -515.474631217 -515.474631217 Force two-norm initial, final = 0.956787 1.38538e-06 Force max component initial, final = 0.882834 1.00028e-06 Final line search alpha, max atom move = 1 1.00028e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3806 | 0.3806 | 0.3806 | 0.0 | 80.32 Neigh | 0.039915 | 0.039915 | 0.039915 | 0.0 | 8.42 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.27 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.10 Other | | 0.03731 | | | 7.87 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: 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 = 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 : 643754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643754 -515.33899 -515.33899 338.37149 -219.06764 80.14967 1154.0324 -515.33899 0 643800 -515.3456 -515.3456 -21.273802 -65.054679 -6.3537327 7.5870064 -515.3456 0 643900 -515.34596 -515.34596 18.350447 31.388588 4.3975447 19.265209 -515.34596 0 644000 -515.34597 -515.34597 -1.4391302 -1.3287257 1.8268861 -4.8155511 -515.34597 0 644100 -515.34597 -515.34597 0.54511033 1.5580765 0.73959474 -0.66234025 -515.34597 0 644200 -515.34597 -515.34597 -0.00067948185 -0.00088994752 -0.00056928236 -0.00057921566 -515.34597 0 644224 -515.34597 -515.34597 -0.0051835015 -0.0039356729 -0.0052286598 -0.0063861719 -515.34597 0 Loop time of 0.409 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338993136 -515.345965933 -515.345965933 Force two-norm initial, final = 1.00128 7.27006e-06 Force max component initial, final = 0.91469 5.06126e-06 Final line search alpha, max atom move = 1 5.06126e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 81.06 Neigh | 0.031237 | 0.031237 | 0.031237 | 0.0 | 7.64 Comm | 0.012976 | 0.012976 | 0.012976 | 0.0 | 3.17 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.10 Other | | 0.03275 | | | 8.01 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: 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 = 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 : 644224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644224 -515.21317 -515.21317 385.72414 -205.18097 173.53533 1188.8181 -515.21317 0 644300 -515.22031 -515.22031 28.962845 14.071078 102.80652 -29.989061 -515.22031 0 644400 -515.22047 -515.22047 3.6411814 2.132254 4.9271264 3.8641638 -515.22047 0 644500 -515.22048 -515.22048 -0.13750174 -0.22127691 -0.53545293 0.34422461 -515.22048 0 644600 -515.22048 -515.22048 -0.058255476 -0.08777953 -0.060304375 -0.026682522 -515.22048 0 644700 -515.22048 -515.22048 0.00039138096 0.0022251925 0.0018563111 -0.0029073607 -515.22048 0 644709 -515.22048 -515.22048 -0.00057409251 -0.00044111535 -0.00043802548 -0.0008431367 -515.22048 0 Loop time of 0.436082 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213173417 -515.220476199 -515.220476199 Force two-norm initial, final = 1.03179 1.32222e-06 Force max component initial, final = 0.94266 6.68527e-07 Final line search alpha, max atom move = 1 6.68527e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3533 | 0.3533 | 0.3533 | 0.0 | 81.02 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 8.04 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 3.12 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.10 Other | | 0.03356 | | | 7.70 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: 19494 ave 19494 max 19494 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 = 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 : 644709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644709 -515.22053 -515.22053 -0.15815897 -0.033332621 0.25532755 -0.69647183 -515.22053 0 644800 -515.22053 -515.22053 0.00018480225 0.0002132044 0.00012525396 0.00021594837 -515.22053 0 644900 -515.22053 -515.22053 8.4233363e-07 1.1903114e-06 8.1374649e-07 5.2294303e-07 -515.22053 0 644919 -515.22053 -515.22053 -2.0435198e-07 -2.6037765e-07 -5.0120339e-07 1.4852509e-07 -515.22053 0 Loop time of 0.167052 on 1 procs for 210 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 = -515.220529326 -515.220529328 -515.220529328 Force two-norm initial, final = 0.000599798 5.05218e-10 Force max component initial, final = 0.00055253 3.97618e-10 Final line search alpha, max atom move = 1 3.97618e-10 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14778 | 0.14778 | 0.14778 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047042 | 0.0047042 | 0.0047042 | 0.0 | 2.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.11 Other | | 0.01435 | | | 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 = 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 : 644919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644919 -515.09793 -515.09793 428.12475 -140.92074 232.81996 1192.475 -515.09793 0 645000 -515.1048 -515.1048 88.224248 89.025602 35.744785 139.90236 -515.1048 0 645100 -515.10506 -515.10506 10.522482 12.991923 1.4229781 17.152545 -515.10506 0 645200 -515.10506 -515.10506 -0.90004141 0.096359546 -1.6302466 -1.1662372 -515.10506 0 645300 -515.10506 -515.10506 -0.13411174 -0.13035557 -0.15230684 -0.11967281 -515.10506 0 645321 -515.10506 -515.10506 -0.019307861 -0.0072450932 0.0671545 -0.11783299 -515.10506 0 Loop time of 0.363432 on 1 procs for 402 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 = -515.097931825 -515.105063634 -515.105063634 Force two-norm initial, final = 1.02994 0.000123013 Force max component initial, final = 0.946023 9.34798e-05 Final line search alpha, max atom move = 1 9.34798e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28681 | 0.28681 | 0.28681 | 0.0 | 78.92 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 10.12 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 3.25 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.02763 | | | 7.60 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: 19494 ave 19494 max 19494 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 : 645321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645321 -514.9984 -514.9984 450.51909 -27.699058 216.51825 1162.7381 -514.9984 0 645400 -515.00482 -515.00482 -62.143614 -36.940048 -69.55952 -79.931273 -515.00482 0 645500 -515.00486 -515.00486 1.0760817 0.48647942 1.2396552 1.5021106 -515.00486 0 645600 -515.00486 -515.00486 0.75397107 0.58256937 0.98016609 0.69917774 -515.00486 0 645700 -515.00486 -515.00486 2.6871608 2.3732258 3.2985127 2.389744 -515.00486 0 645800 -515.00486 -515.00486 -0.022697316 0.0029740495 0.029226322 -0.10029232 -515.00486 0 645816 -515.00486 -515.00486 0.0010282468 0.00061004636 0.013952871 -0.011478177 -515.00486 0 Loop time of 0.435322 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998404085 -515.004862612 -515.004862612 Force two-norm initial, final = 0.990756 1.68329e-05 Force max component initial, final = 0.92293 1.10802e-05 Final line search alpha, max atom move = 1 1.10802e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35362 | 0.35362 | 0.35362 | 0.0 | 81.23 Neigh | 0.033605 | 0.033605 | 0.033605 | 0.0 | 7.72 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.08 Other | | 0.03395 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 645816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645816 -514.91808 -514.91808 451.08338 132.98505 113.69021 1106.5749 -514.91808 0 645900 -514.9235 -514.9235 -16.07126 -18.447816 -21.440695 -8.3252692 -514.9235 0 646000 -514.92358 -514.92358 -2.159046 1.3405437 -8.1455451 0.32786335 -514.92358 0 646100 -514.92358 -514.92358 -1.7588077 -3.8321015 -0.64609973 -0.79822187 -514.92358 0 646200 -514.92358 -514.92358 1.1280497 0.73133375 1.5815607 1.0712545 -514.92358 0 646300 -514.92358 -514.92358 -0.0063576608 0.013726651 0.00031178023 -0.033111414 -514.92358 0 646400 -514.92358 -514.92358 -0.0002625407 0.0012513382 -0.0014541376 -0.00058482273 -514.92358 0 646475 -514.92358 -514.92358 2.9641182e-05 -0.00014729814 0.00016906476 6.7156922e-05 -514.92358 0 Loop time of 0.575257 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918081626 -514.923584287 -514.923584287 Force two-norm initial, final = 0.931874 1.92414e-07 Force max component initial, final = 0.878837 1.34343e-07 Final line search alpha, max atom move = 1 1.34343e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46978 | 0.46978 | 0.46978 | 0.0 | 81.66 Neigh | 0.040835 | 0.040835 | 0.040835 | 0.0 | 7.10 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.15 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.04584 | | | 7.97 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 = 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 : 646475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646475 -514.85951 -514.85951 461.51689 311.85122 23.577365 1049.1221 -514.85951 0 646500 -514.86316 -514.86316 64.600518 82.494107 120.66121 -9.353764 -514.86316 0 646600 -514.86413 -514.86413 41.604376 44.899135 8.9314461 70.982547 -514.86413 0 646700 -514.86415 -514.86415 2.5920186 3.6611821 2.2453041 1.8695695 -514.86415 0 646800 -514.86415 -514.86415 -0.62017927 -1.0758494 -0.11649722 -0.66819116 -514.86415 0 646900 -514.86415 -514.86415 -0.052071534 -0.035286307 -0.046967292 -0.073961002 -514.86415 0 647000 -514.86415 -514.86415 -0.00026335227 -0.0002057946 -0.00033322808 -0.00025103412 -514.86415 0 647015 -514.86415 -514.86415 -4.4865143e-05 -6.9402596e-05 -4.027657e-05 -2.4916263e-05 -514.86415 0 Loop time of 0.480975 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 = -514.859505663 -514.864150709 -514.864150709 Force two-norm initial, final = 0.90162 1.23793e-07 Force max component initial, final = 0.833663 5.51739e-08 Final line search alpha, max atom move = 1 5.51739e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38786 | 0.38786 | 0.38786 | 0.0 | 80.64 Neigh | 0.039313 | 0.039313 | 0.039313 | 0.0 | 8.17 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.20 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.03781 | | | 7.86 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 = 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 : 647015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647015 -514.82348 -514.82348 401.52422 274.27489 8.1988392 922.09892 -514.82348 0 647100 -514.82662 -514.82662 18.27279 30.013486 -3.2948532 28.099737 -514.82662 0 647200 -514.82669 -514.82669 4.9442778 0.06762546 10.644858 4.1203499 -514.82669 0 647300 -514.82669 -514.82669 1.0472357 -1.0905035 1.7915911 2.4406195 -514.82669 0 647400 -514.82669 -514.82669 0.13885172 0.33818571 -0.095165578 0.17353504 -514.82669 0 647500 -514.82669 -514.82669 0.29496726 -0.38753238 0.5194574 0.75297676 -514.82669 0 647600 -514.82669 -514.82669 0.13493147 0.29033499 -0.29991054 0.41436995 -514.82669 0 647700 -514.82669 -514.82669 0.23015905 0.24086501 0.21611245 0.23349968 -514.82669 0 647800 -514.82669 -514.82669 0.020754986 0.022160203 0.0090763145 0.031028441 -514.82669 0 647900 -514.82669 -514.82669 0.00021513302 0.0016263955 -0.00054893695 -0.0004320595 -514.82669 0 647902 -514.82669 -514.82669 -0.00010838628 -0.00011674353 0.00011091639 -0.00031933171 -514.82669 0 Loop time of 0.75691 on 1 procs for 887 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 = -514.823478852 -514.826688976 -514.826688976 Force two-norm initial, final = 0.786593 3.49789e-07 Force max component initial, final = 0.733128 2.5389e-07 Final line search alpha, max atom move = 1 2.5389e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63294 | 0.63294 | 0.63294 | 0.0 | 83.62 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 5.15 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.06114 | | | 8.08 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 = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647902 -514.80299 -514.80299 227.50614 7.8604535 8.4966902 666.16126 -514.80299 0 648000 -514.80435 -514.80435 -54.977415 -35.813996 -15.053532 -114.06472 -514.80435 0 648100 -514.80441 -514.80441 -3.7683399 -7.1545653 1.6531454 -5.8035997 -514.80441 0 648200 -514.80441 -514.80441 0.9659276 1.147876 0.73013953 1.0197673 -514.80441 0 648300 -514.80441 -514.80441 -0.00022548671 -0.073229572 0.076483242 -0.0039301303 -514.80441 0 648314 -514.80441 -514.80441 0.015874161 -0.066543533 0.10367953 0.010486485 -514.80441 0 Loop time of 0.413958 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 = -514.802987146 -514.804410708 -514.804410708 Force two-norm initial, final = 0.542064 0.000110378 Force max component initial, final = 0.529887 8.24955e-05 Final line search alpha, max atom move = 1 8.24955e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31957 | 0.31957 | 0.31957 | 0.0 | 77.20 Neigh | 0.047346 | 0.047346 | 0.047346 | 0.0 | 11.44 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 3.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.10 Other | | 0.03262 | | | 7.88 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: 19518 ave 19518 max 19518 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 = 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 : 648314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648314 -514.79249 -514.79249 136.32966 2.7238209 2.6581218 403.60704 -514.79249 0 648400 -514.79295 -514.79295 -2.8241704 4.2136279 -14.679829 1.9936904 -514.79295 0 648500 -514.79295 -514.79295 -0.90931059 -0.33086029 -1.8713548 -0.52571665 -514.79295 0 648600 -514.79295 -514.79295 -0.043161434 -0.075818645 -0.029277189 -0.024388468 -514.79295 0 648700 -514.79295 -514.79295 -0.005522458 -0.0055827938 -0.0054151233 -0.0055694569 -514.79295 0 648800 -514.79295 -514.79295 -2.612513e-07 1.3693688e-06 4.6047417e-07 -2.6135969e-06 -514.79295 0 648887 -514.79295 -514.79295 4.3368884e-08 4.271538e-08 5.041898e-08 3.6972291e-08 -514.79295 0 Loop time of 0.483379 on 1 procs for 573 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 = -514.792485255 -514.792948917 -514.792948917 Force two-norm initial, final = 0.32739 7.87769e-11 Force max component initial, final = 0.321132 4.01231e-11 Final line search alpha, max atom move = 1 4.01231e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4149 | 0.4149 | 0.4149 | 0.0 | 85.83 Neigh | 0.013297 | 0.013297 | 0.013297 | 0.0 | 2.75 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.11 Other | | 0.04044 | | | 8.37 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: 19494 ave 19494 max 19494 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 = 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 : 648887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648887 -514.79089 -514.79089 26.251293 8.7713903 -6.6707585 76.653247 -514.79089 0 648900 -514.7909 -514.7909 -22.054791 -22.400724 -4.347142 -39.416506 -514.7909 0 649000 -514.7909 -514.7909 -0.66937407 -1.3172413 -0.46768415 -0.22319672 -514.7909 0 649100 -514.7909 -514.7909 -0.65478725 -0.41694033 -0.68676662 -0.8606548 -514.7909 0 649200 -514.7909 -514.7909 -0.83243648 -1.1597359 -0.69601743 -0.6415561 -514.7909 0 649300 -514.7909 -514.7909 -0.16791217 -0.17309901 -0.19408145 -0.13655604 -514.7909 0 649400 -514.7909 -514.7909 -0.0059972339 -0.014986471 -0.0024243982 -0.00058083241 -514.7909 0 649500 -514.7909 -514.7909 -0.002075465 -0.0015767056 -0.0022807136 -0.0023689758 -514.7909 0 649512 -514.7909 -514.7909 -0.00021037906 -0.00076788145 -0.0005442272 0.00068097148 -514.7909 0 Loop time of 0.515518 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 = -514.79088786 -514.790903789 -514.790903789 Force two-norm initial, final = 0.0627557 1.6973e-06 Force max component initial, final = 0.0609991 6.11081e-07 Final line search alpha, max atom move = 1 6.11081e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45246 | 0.45246 | 0.45246 | 0.0 | 87.77 Neigh | 0.0046985 | 0.0046985 | 0.0046985 | 0.0 | 0.91 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.04327 | | | 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: 19494 ave 19494 max 19494 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 : 649512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649512 -514.79748 -514.79748 -82.072751 10.729017 -17.902948 -239.04432 -514.79748 0 649600 -514.79764 -514.79764 -16.10441 -11.98121 -9.8811795 -26.450839 -514.79764 0 649700 -514.79765 -514.79765 0.057762715 -1.0091639 1.0065311 0.17592086 -514.79765 0 649800 -514.79765 -514.79765 -0.35579705 0.51279832 -1.4016099 -0.17857954 -514.79765 0 649894 -514.79765 -514.79765 0.0032793062 0.0023821248 -0.014584143 0.022039937 -514.79765 0 Loop time of 0.333154 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797481095 -514.79764597 -514.79764597 Force two-norm initial, final = 0.194725 4.733e-05 Force max component initial, final = 0.190232 1.75397e-05 Final line search alpha, max atom move = 1 1.75397e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27703 | 0.27703 | 0.27703 | 0.0 | 83.15 Neigh | 0.019059 | 0.019059 | 0.019059 | 0.0 | 5.72 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 3.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.10 Other | | 0.02648 | | | 7.95 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: 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 : 649894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649894 -514.81266 -514.81266 -170.29341 17.244607 -29.308151 -498.81667 -514.81266 0 649900 -514.81306 -514.81306 51.757675 33.429018 82.896445 38.947563 -514.81306 0 650000 -514.81349 -514.81349 0.7540323 1.7067023 4.6820267 -4.1266321 -514.81349 0 650100 -514.81349 -514.81349 -2.3758443 -2.9181569 -2.6923933 -1.5169826 -514.81349 0 650200 -514.81349 -514.81349 0.84838114 2.3366482 2.1736123 -1.9651171 -514.81349 0 650300 -514.81349 -514.81349 -0.051208042 -0.027034567 -0.13704516 0.010455603 -514.81349 0 650400 -514.81349 -514.81349 -0.00039772681 -0.00020425808 -0.001866634 0.00087771161 -514.81349 0 650439 -514.81349 -514.81349 0.00027076415 0.0034804046 -0.0015370976 -0.0011310146 -514.81349 0 Loop time of 0.478901 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812659787 -514.813487566 -514.813487566 Force two-norm initial, final = 0.406609 3.18822e-06 Force max component initial, final = 0.396922 2.76874e-06 Final line search alpha, max atom move = 1 2.76874e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40131 | 0.40131 | 0.40131 | 0.0 | 83.80 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 4.95 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 3.01 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.10 Other | | 0.03886 | | | 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: 19518 ave 19518 max 19518 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 : 650439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650439 -514.83819 -514.83819 -296.05645 -90.321479 -38.124625 -759.72325 -514.83819 0 650500 -514.84031 -514.84031 18.366273 15.172755 27.24306 12.683004 -514.84031 0 650600 -514.8405 -514.8405 -4.5759535 5.6271986 -25.891262 6.536203 -514.8405 0 650700 -514.8405 -514.8405 -0.446827 0.90598691 1.8651871 -4.111655 -514.8405 0 650800 -514.84051 -514.84051 -0.0097077573 -0.011638742 0.32840683 -0.34589136 -514.84051 0 650900 -514.84051 -514.84051 0.042724054 0.032516839 0.048122715 0.047532607 -514.84051 0 651000 -514.84051 -514.84051 -5.2321043e-05 -4.7851605e-05 -2.6130001e-05 -8.2981523e-05 -514.84051 0 651100 -514.84051 -514.84051 8.7453588e-06 1.1384934e-05 6.8195086e-06 8.0316341e-06 -514.84051 0 651200 -514.84051 -514.84051 -3.3064246e-08 -9.2779663e-08 -2.6379148e-09 -3.7751585e-09 -514.84051 0 651243 -514.84051 -514.84051 7.8408451e-09 8.9053424e-09 1.0044309e-08 4.5728836e-09 -514.84051 0 Loop time of 0.738236 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.838193888 -514.840505082 -514.840505082 Force two-norm initial, final = 0.624735 1.56315e-11 Force max component initial, final = 0.6044 7.98723e-12 Final line search alpha, max atom move = 1 7.98723e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 82.87 Neigh | 0.041433 | 0.041433 | 0.041433 | 0.0 | 5.61 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 3.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.11 Other | | 0.06139 | | | 8.32 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: 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 = 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 : 651243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651243 -514.88169 -514.88169 -484.68324 -356.65967 -41.149776 -1056.2403 -514.88169 0 651300 -514.88604 -514.88604 8.0347917 89.1238 -65.054712 0.03528728 -514.88604 0 651400 -514.8867 -514.8867 -8.2380725 -8.4713304 -12.434508 -3.8083786 -514.8867 0 651500 -514.88671 -514.88671 -0.33399147 0.020524665 -2.7020352 1.6795362 -514.88671 0 651600 -514.88671 -514.88671 3.9974042 5.69477 1.9175828 4.3798598 -514.88671 0 651700 -514.88671 -514.88671 -0.57397659 -1.7175158 -0.0091562643 0.0047422777 -514.88671 0 651800 -514.88671 -514.88671 0.036248836 0.037825266 0.025765367 0.045155876 -514.88671 0 651815 -514.88671 -514.88671 -0.0057466975 -0.0059260885 -0.0043562834 -0.0069577205 -514.88671 0 Loop time of 0.522429 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881689399 -514.886709223 -514.886709223 Force two-norm initial, final = 0.911009 9.33325e-06 Force max component initial, final = 0.839944 5.53288e-06 Final line search alpha, max atom move = 1 5.53288e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41552 | 0.41552 | 0.41552 | 0.0 | 79.54 Neigh | 0.048861 | 0.048861 | 0.048861 | 0.0 | 9.35 Comm | 0.016889 | 0.016889 | 0.016889 | 0.0 | 3.23 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04054 | | | 7.76 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: 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 = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651815 -514.95015 -514.95015 -523.81247 -275.28939 -77.95516 -1218.1929 -514.95015 0 651900 -514.95657 -514.95657 16.569422 12.047882 34.035767 3.624618 -514.95657 0 652000 -514.95672 -514.95672 -12.696964 -6.2384664 -9.9850094 -21.867416 -514.95672 0 652100 -514.95673 -514.95673 0.99897067 2.7176735 0.82271791 -0.54347942 -514.95673 0 652200 -514.95673 -514.95673 0.48506841 2.9599156 0.35190139 -1.8566117 -514.95673 0 652300 -514.95673 -514.95673 -0.048357028 -0.048084675 -0.053109668 -0.043876742 -514.95673 0 652377 -514.95673 -514.95673 0.0049213912 0.0051493656 0.0047364545 0.0048783534 -514.95673 0 Loop time of 0.502783 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950150475 -514.956726195 -514.956726195 Force two-norm initial, final = 1.02654 8.40052e-06 Force max component initial, final = 0.968098 4.08944e-06 Final line search alpha, max atom move = 1 4.08944e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41325 | 0.41325 | 0.41325 | 0.0 | 82.19 Neigh | 0.033853 | 0.033853 | 0.033853 | 0.0 | 6.73 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 3.06 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.10 Other | | 0.03969 | | | 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: 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 = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652377 -515.04115 -515.04115 -545.46607 -104.65492 -189.0714 -1342.6719 -515.04115 0 652400 -515.04742 -515.04742 69.861928 -5.625481 257.09593 -41.884665 -515.04742 0 652500 -515.04876 -515.04876 14.497123 14.302558 34.998511 -5.809698 -515.04876 0 652600 -515.04882 -515.04882 0.59941384 2.0855776 10.404742 -10.692078 -515.04882 0 652700 -515.04883 -515.04883 -0.1708158 -0.67660516 0.93367631 -0.76951856 -515.04883 0 652800 -515.04883 -515.04883 0.10695987 0.094162317 -0.2044012 0.43111849 -515.04883 0 652900 -515.04883 -515.04883 -0.012968507 -0.012635141 -0.02618103 -8.9350639e-05 -515.04883 0 652908 -515.04883 -515.04883 -0.0012802295 -0.0010479535 -0.0017887898 -0.0010039451 -515.04883 0 Loop time of 0.514576 on 1 procs for 531 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041149082 -515.048825149 -515.048825149 Force two-norm initial, final = 1.12048 2.10414e-06 Force max component initial, final = 1.06629 1.41975e-06 Final line search alpha, max atom move = 1 1.41975e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40467 | 0.40467 | 0.40467 | 0.0 | 78.64 Neigh | 0.052333 | 0.052333 | 0.052333 | 0.0 | 10.17 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 3.27 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04019 | | | 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: 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 = 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 : 652908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652908 -515.15113 -515.15113 -565.30856 21.72198 -268.38338 -1449.2643 -515.15113 0 653000 -515.15959 -515.15959 -74.510007 -112.32084 112.12941 -223.33859 -515.15959 0 653100 -515.15969 -515.15969 0.097263085 -0.75185364 -0.97772832 2.0213712 -515.15969 0 653200 -515.15969 -515.15969 -0.017334881 0.32756996 -0.37758967 -0.0019849373 -515.15969 0 653300 -515.15969 -515.15969 0.092692057 0.18440795 -0.059395275 0.1530635 -515.15969 0 653322 -515.15969 -515.15969 0.0011485391 -0.022168225 0.0030339587 0.022579883 -515.15969 0 Loop time of 0.376162 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 = -515.151129497 -515.159694525 -515.159694525 Force two-norm initial, final = 1.21776 2.76854e-05 Force max component initial, final = 1.15017 1.792e-05 Final line search alpha, max atom move = 1 1.792e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29979 | 0.29979 | 0.29979 | 0.0 | 79.70 Neigh | 0.034842 | 0.034842 | 0.034842 | 0.0 | 9.26 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 3.23 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.10 Other | | 0.02891 | | | 7.69 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 653322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653322 -515.27531 -515.27531 -553.62614 100.51011 -251.26384 -1510.1247 -515.27531 0 653400 -515.28403 -515.28403 4.3534319 -55.084915 76.564818 -8.4196072 -515.28403 0 653500 -515.28424 -515.28424 -1.5015143 -2.93112 -3.8877145 2.3142917 -515.28424 0 653600 -515.28424 -515.28424 0.86554324 -0.06845382 -0.38499139 3.0500749 -515.28424 0 653700 -515.28424 -515.28424 -0.7956321 0.068280229 -0.84374046 -1.6114361 -515.28424 0 653800 -515.28424 -515.28424 -0.063928421 -0.31896633 0.070877726 0.056303342 -515.28424 0 653900 -515.28424 -515.28424 -0.012513007 -0.063808026 0.04305865 -0.016789647 -515.28424 0 653975 -515.28424 -515.28424 0.027529401 0.073687337 -0.027333223 0.036234091 -515.28424 0 Loop time of 0.572844 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 = -515.275309577 -515.284244052 -515.284244052 Force two-norm initial, final = 1.27051 7.26591e-05 Force max component initial, final = 1.1977 5.83962e-05 Final line search alpha, max atom move = 1 5.83962e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47213 | 0.47213 | 0.47213 | 0.0 | 82.42 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 6.51 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 3.08 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.10 Other | | 0.04512 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 97 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 : 653975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653975 -515.40674 -515.40674 -525.186 128.31466 -172.11321 -1531.7594 -515.40674 0 654000 -515.41473 -515.41473 -53.2556 267.30276 -243.07744 -183.99212 -515.41473 0 654100 -515.41578 -515.41578 -20.894051 -46.753989 -12.077993 -3.85017 -515.41578 0 654200 -515.4158 -515.4158 -3.0081135 1.031075 1.066379 -11.121794 -515.4158 0 654300 -515.41581 -515.41581 0.63160389 -0.31699679 1.0962541 1.1155544 -515.41581 0 654400 -515.41581 -515.41581 -0.12929251 -0.33510379 -0.31453355 0.26175981 -515.41581 0 654500 -515.41581 -515.41581 -0.028236291 -0.060892865 -0.019083382 -0.0047326267 -515.41581 0 654600 -515.41581 -515.41581 -0.053942064 -0.088620761 -0.0029089352 -0.070296495 -515.41581 0 654622 -515.41581 -515.41581 -0.0073543817 -0.03219345 0.0033597353 0.0067705699 -515.41581 0 Loop time of 0.577247 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406743666 -515.415806032 -515.415806032 Force two-norm initial, final = 1.28329 3.32685e-05 Force max component initial, final = 1.21416 2.5499e-05 Final line search alpha, max atom move = 1 2.5499e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47593 | 0.47593 | 0.47593 | 0.0 | 82.45 Neigh | 0.037219 | 0.037219 | 0.037219 | 0.0 | 6.45 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 3.07 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.11 Other | | 0.04561 | | | 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: 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 = 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 : 654622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654622 -515.53962 -515.53962 -594.58098 49.848902 -69.761808 -1763.83 -515.53962 0 654700 -515.55056 -515.55056 49.340269 -80.230301 258.06466 -29.813547 -515.55056 0 654800 -515.55078 -515.55078 -1.6122331 -8.1297019 2.6144458 0.67855691 -515.55078 0 654900 -515.55078 -515.55078 -0.39683955 -0.43368881 -0.642196 -0.11463384 -515.55078 0 655000 -515.55078 -515.55078 -0.00047217902 0.00039700934 0.0022193887 -0.0040329351 -515.55078 0 655064 -515.55078 -515.55078 -0.00027939873 0.00022759206 -0.0006410632 -0.00042472505 -515.55078 0 Loop time of 0.445489 on 1 procs for 442 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 = -515.539617645 -515.550781732 -515.550781732 Force two-norm initial, final = 1.45394 8.04646e-07 Force max component initial, final = 1.39737 5.07586e-07 Final line search alpha, max atom move = 1 5.07586e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35394 | 0.35394 | 0.35394 | 0.0 | 79.45 Neigh | 0.040917 | 0.040917 | 0.040917 | 0.0 | 9.18 Comm | 0.014375 | 0.014375 | 0.014375 | 0.0 | 3.23 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.03575 | | | 8.02 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 655064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655064 -515.67667 -515.67667 -768.75184 -255.38355 -78.125448 -1972.7465 -515.67667 0 655100 -515.68822 -515.68822 -30.58246 -44.988471 -41.857332 -4.9015788 -515.68822 0 655200 -515.68945 -515.68945 -3.6375358 -2.3588562 -5.8929653 -2.6607859 -515.68945 0 655300 -515.68946 -515.68946 2.0148779 -2.8682199 2.7674563 6.1453972 -515.68946 0 655400 -515.68946 -515.68946 -0.52540514 0.069879401 -1.3831293 -0.26296557 -515.68946 0 655500 -515.68946 -515.68946 -0.01382236 -0.00089273234 -0.027056893 -0.013517454 -515.68946 0 655548 -515.68946 -515.68946 -0.0061864107 -0.0068668166 -0.024306007 0.012613592 -515.68946 0 Loop time of 0.491916 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 = -515.67667422 -515.689458919 -515.689458919 Force two-norm initial, final = 1.63126 2.56321e-05 Force max component initial, final = 1.56192 1.92306e-05 Final line search alpha, max atom move = 1 1.92306e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39042 | 0.39042 | 0.39042 | 0.0 | 79.37 Neigh | 0.044703 | 0.044703 | 0.044703 | 0.0 | 9.09 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 3.26 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04017 | | | 8.17 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 655548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655548 -515.81783 -515.81783 -836.11683 -546.78887 -107.05805 -1854.5036 -515.81783 0 655600 -515.82776 -515.82776 -3.3415378 -323.99077 -53.449864 367.41603 -515.82776 0 655700 -515.82834 -515.82834 -7.4842341 -13.825864 20.091105 -28.717943 -515.82834 0 655800 -515.82835 -515.82835 -3.1670411 -3.7133237 -1.2240359 -4.5637636 -515.82835 0 655900 -515.82835 -515.82835 -0.21300116 0.14749698 -0.25792026 -0.52858018 -515.82835 0 656000 -515.82835 -515.82835 0.0020426798 0.0061794646 -0.0010251141 0.00097368887 -515.82835 0 656046 -515.82835 -515.82835 3.2274685e-05 -4.8918937e-07 0.00025342367 -0.00015611043 -515.82835 0 Loop time of 0.502631 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817831846 -515.828351067 -515.828351067 Force two-norm initial, final = 1.58661 2.80966e-07 Force max component initial, final = 1.46727 2.00372e-07 Final line search alpha, max atom move = 1 2.00372e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39962 | 0.39962 | 0.39962 | 0.0 | 79.51 Neigh | 0.044746 | 0.044746 | 0.044746 | 0.0 | 8.90 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04119 | | | 8.20 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 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 : 656046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656046 -515.94739 -515.94739 -643.45277 -529.45651 60.092224 -1460.994 -515.94739 0 656100 -515.95363 -515.95363 -10.109081 -1.5427615 -53.711679 24.927198 -515.95363 0 656200 -515.9538 -515.9538 -6.6596981 -6.8486557 -12.14439 -0.9860483 -515.9538 0 656300 -515.95381 -515.95381 0.99029204 2.5941117 0.37954066 -0.0027762086 -515.95381 0 656393 -515.95381 -515.95381 0.0027815792 0.035252979 -0.044042244 0.017134003 -515.95381 0 Loop time of 0.342586 on 1 procs for 347 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 = -515.947386934 -515.953807283 -515.953807283 Force two-norm initial, final = 1.27651 4.86565e-05 Force max component initial, final = 1.1552 3.48048e-05 Final line search alpha, max atom move = 1 3.48048e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2688 | 0.2688 | 0.2688 | 0.0 | 78.46 Neigh | 0.035531 | 0.035531 | 0.035531 | 0.0 | 10.37 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.09 Other | | 0.02668 | | | 7.79 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 656393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656393 -516.04773 -516.04773 -426.15344 -501.84412 244.41142 -1021.0276 -516.04773 0 656400 -516.04979 -516.04979 -80.706989 -88.6506 -87.387802 -66.082565 -516.04979 0 656500 -516.05084 -516.05084 -36.407689 -67.94695 -19.978758 -21.297358 -516.05084 0 656600 -516.05085 -516.05085 -0.31888955 0.96370596 -1.393307 -0.52706764 -516.05085 0 656700 -516.05085 -516.05085 -0.30802998 -0.53033168 -0.36743282 -0.026325429 -516.05085 0 656758 -516.05085 -516.05085 0.018132551 0.022286122 0.023402144 0.0087093865 -516.05085 0 Loop time of 0.327453 on 1 procs for 365 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047731692 -516.050849152 -516.050849152 Force two-norm initial, final = 0.952463 4.71864e-05 Force max component initial, final = 0.806969 1.84876e-05 Final line search alpha, max atom move = 1 1.84876e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26632 | 0.26632 | 0.26632 | 0.0 | 81.33 Neigh | 0.025176 | 0.025176 | 0.025176 | 0.0 | 7.69 Comm | 0.010269 | 0.010269 | 0.010269 | 0.0 | 3.14 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.09 Other | | 0.02532 | | | 7.73 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 656758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656758 -516.10943 -516.10943 -239.29278 -516.11969 390.76752 -592.52616 -516.10943 0 656800 -516.11049 -516.11049 -18.866133 0.95616164 -31.594894 -25.959666 -516.11049 0 656900 -516.11053 -516.11053 2.234248 0.36589525 1.787289 4.5495598 -516.11053 0 657000 -516.11053 -516.11053 0.51205936 2.1856586 0.55302347 -1.202504 -516.11053 0 657100 -516.11053 -516.11053 0.61649428 1.0286181 -0.1537601 0.97462488 -516.11053 0 657167 -516.11053 -516.11053 0.0099999671 0.024371048 -0.008558047 0.0141869 -516.11053 0 Loop time of 0.367966 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.109434611 -516.11053492 -516.11053492 Force two-norm initial, final = 0.708741 3.62555e-05 Force max component initial, final = 0.468181 1.92576e-05 Final line search alpha, max atom move = 1 1.92576e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3023 | 0.3023 | 0.3023 | 0.0 | 82.15 Neigh | 0.02474 | 0.02474 | 0.02474 | 0.0 | 6.72 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 3.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.10 Other | | 0.0291 | | | 7.91 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 657167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657167 -516.1308 -516.1308 -80.788391 -533.17854 489.57684 -198.76347 -516.1308 0 657200 -516.13101 -516.13101 -1.5971402 1.0400411 0.48141337 -6.3128752 -516.13101 0 657300 -516.13101 -516.13101 -1.2622431 -0.97057336 0.15105752 -2.9672134 -516.13101 0 657400 -516.13101 -516.13101 -0.53292309 -1.0984336 -0.1919446 -0.30839104 -516.13101 0 657500 -516.13101 -516.13101 -0.3946891 -0.89028568 -0.22449604 -0.069285577 -516.13101 0 657600 -516.13101 -516.13101 0.003627925 -0.00070822536 0.0040232932 0.0075687072 -516.13101 0 657700 -516.13101 -516.13101 -2.3146265e-05 5.2833185e-05 -0.00047012786 0.00034785588 -516.13101 0 657800 -516.13101 -516.13101 -2.1321503e-08 3.2191938e-07 -2.9102484e-07 -9.485905e-08 -516.13101 0 657900 -516.13101 -516.13101 1.8500154e-08 -1.1000799e-10 7.2726043e-09 4.8337867e-08 -516.13101 0 657913 -516.13101 -516.13101 -4.4952829e-11 -7.4932044e-10 -6.9559444e-10 1.3100564e-09 -516.13101 0 Loop time of 0.624976 on 1 procs for 746 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 = -516.130795184 -516.131013081 -516.131013081 Force two-norm initial, final = 0.595107 5.50297e-12 Force max component initial, final = 0.421229 1.44572e-12 Final line search alpha, max atom move = 1 1.44572e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54064 | 0.54064 | 0.54064 | 0.0 | 86.50 Neigh | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.01 Comm | 0.018284 | 0.018284 | 0.018284 | 0.0 | 2.93 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.11 Other | | 0.05271 | | | 8.43 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 = 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 : 657913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657913 -516.11642 -516.11642 62.489661 -501.76918 544.07672 145.16144 -516.11642 0 658000 -516.11659 -516.11659 1.7986537 2.3298684 2.6192317 0.44686101 -516.11659 0 658100 -516.11659 -516.11659 0.3543855 0.58179322 0.42895382 0.052409464 -516.11659 0 658200 -516.11659 -516.11659 0.19612975 0.28724888 0.3109277 -0.0097873446 -516.11659 0 658300 -516.11659 -516.11659 -0.1523191 -0.07242101 -0.23723877 -0.14729751 -516.11659 0 658400 -516.11659 -516.11659 -0.00010756757 0.00052642356 0.000360371 -0.0012094973 -516.11659 0 658432 -516.11659 -516.11659 -1.0124655e-05 -6.1204359e-05 -1.1574934e-05 4.240533e-05 -516.11659 0 Loop time of 0.434421 on 1 procs for 519 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 = -516.116424713 -516.116591571 -516.116591571 Force two-norm initial, final = 0.596942 6.04309e-08 Force max component initial, final = 0.42982 4.83658e-08 Final line search alpha, max atom move = 1 4.83658e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37975 | 0.37975 | 0.37975 | 0.0 | 87.42 Neigh | 0.004668 | 0.004668 | 0.004668 | 0.0 | 1.07 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 2.88 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03696 | | | 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 : 658432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658432 -516.07569 -516.07569 206.53373 -374.77081 561.93432 432.43767 -516.07569 0 658500 -516.07629 -516.07629 15.16552 1.4072615 30.543041 13.546256 -516.07629 0 658600 -516.0763 -516.0763 -1.5417638 -1.6346471 -1.0648516 -1.9257927 -516.0763 0 658685 -516.0763 -516.0763 0.0086316535 -0.025360592 -0.068387547 0.1196431 -516.0763 0 Loop time of 0.218511 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 = -516.075690144 -516.076299198 -516.076299198 Force two-norm initial, final = 0.64254 0.000111108 Force max component initial, final = 0.443943 9.45202e-05 Final line search alpha, max atom move = 1 9.45202e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1808 | 0.1808 | 0.1808 | 0.0 | 82.74 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 6.09 Comm | 0.0067089 | 0.0067089 | 0.0067089 | 0.0 | 3.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.10 Other | | 0.01741 | | | 7.97 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 = 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 : 658685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658685 -516.02118 -516.02118 365.22804 -120.06624 551.96091 663.78945 -516.02118 0 658700 -516.02223 -516.02223 -105.06469 -131.86142 20.494178 -203.82684 -516.02223 0 658800 -516.02245 -516.02245 -14.316456 -2.2779091 -23.879769 -16.791689 -516.02245 0 658900 -516.02245 -516.02245 1.42491 1.7812151 1.2957746 1.1977403 -516.02245 0 659000 -516.02245 -516.02245 -0.042937052 0.019247711 0.38979089 -0.53784975 -516.02245 0 659100 -516.02245 -516.02245 -0.0035193533 0.022114451 -0.013841531 -0.018830981 -516.02245 0 659121 -516.02245 -516.02245 0.0015696713 0.0040059338 0.0020582865 -0.0013552065 -516.02245 0 Loop time of 0.377494 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021176921 -516.022453023 -516.022453023 Force two-norm initial, final = 0.707115 1.27373e-05 Force max component initial, final = 0.524473 3.16622e-06 Final line search alpha, max atom move = 1 3.16622e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31828 | 0.31828 | 0.31828 | 0.0 | 84.31 Neigh | 0.016095 | 0.016095 | 0.016095 | 0.0 | 4.26 Comm | 0.011366 | 0.011366 | 0.011366 | 0.0 | 3.01 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03129 | | | 8.29 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: 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 = 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 : 659121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659121 -515.96702 -515.96702 523.35652 221.2514 517.40985 831.40832 -515.96702 0 659200 -515.96894 -515.96894 7.1445919 19.163566 7.1681559 -4.8979466 -515.96894 0 659300 -515.96897 -515.96897 -0.52456316 -0.43931495 -0.27270919 -0.86166535 -515.96897 0 659400 -515.96897 -515.96897 -0.18932187 -0.23424465 -0.11312502 -0.22059596 -515.96897 0 659500 -515.96897 -515.96897 -0.18663376 0.58092659 -0.36676159 -0.77406629 -515.96897 0 659600 -515.96897 -515.96897 0.0053618682 -0.021049501 0.015266934 0.021868171 -515.96897 0 659700 -515.96897 -515.96897 0.071740659 0.098964068 0.13860705 -0.02234914 -515.96897 0 659800 -515.96897 -515.96897 -0.021415713 -0.032221804 -0.022595145 -0.0094301911 -515.96897 0 659848 -515.96897 -515.96897 0.0038040872 -0.017041596 -0.024636034 0.053089892 -515.96897 0 Loop time of 0.635902 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.967018783 -515.968967521 -515.968967521 Force two-norm initial, final = 0.816799 4.82979e-05 Force max component initial, final = 0.657054 4.19602e-05 Final line search alpha, max atom move = 1 4.19602e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54228 | 0.54228 | 0.54228 | 0.0 | 85.28 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.98 Comm | 0.019133 | 0.019133 | 0.019133 | 0.0 | 3.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.10 Other | | 0.05476 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659848 -515.92468 -515.92468 544.43373 328.94412 436.62772 867.72934 -515.92468 0 659900 -515.92664 -515.92664 -18.246631 -14.593744 -23.639461 -16.50669 -515.92664 0 660000 -515.9267 -515.9267 -0.19680248 -0.46837735 -0.60719681 0.48516672 -515.9267 0 660100 -515.9267 -515.9267 0.057384292 0.47187306 0.22332483 -0.52304501 -515.9267 0 660200 -515.9267 -515.9267 0.10829972 0.23049344 -0.092220219 0.18662595 -515.9267 0 660300 -515.9267 -515.9267 0.29602434 0.4134006 0.25896471 0.21570771 -515.9267 0 660318 -515.9267 -515.9267 0.0036392091 0.0050729384 0.015098972 -0.0092542832 -515.9267 0 Loop time of 0.426144 on 1 procs for 470 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 = -515.924683717 -515.92670402 -515.92670402 Force two-norm initial, final = 0.832359 2.7092e-05 Force max component initial, final = 0.685982 1.19406e-05 Final line search alpha, max atom move = 1 1.19406e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34219 | 0.34219 | 0.34219 | 0.0 | 80.30 Neigh | 0.03509 | 0.03509 | 0.03509 | 0.0 | 8.23 Comm | 0.013797 | 0.013797 | 0.013797 | 0.0 | 3.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.03457 | | | 8.11 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 = 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 : 660318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660318 -515.89357 -515.89357 296.00816 -127.52839 295.26065 720.29222 -515.89357 0 660400 -515.89475 -515.89475 3.8268489 14.391703 -3.0734629 0.1623061 -515.89475 0 660500 -515.89476 -515.89476 -1.9727911 -3.9626013 -1.2528329 -0.70293912 -515.89476 0 660600 -515.89476 -515.89476 -0.11964534 -0.014801062 -0.118599 -0.22553597 -515.89476 0 660700 -515.89477 -515.89477 0.051069672 0.088605093 0.58877358 -0.52416966 -515.89477 0 660769 -515.89477 -515.89477 -0.00079823732 -0.011518967 0.0023678648 0.00675639 -515.89477 0 Loop time of 0.387978 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893565971 -515.894765029 -515.894765029 Force two-norm initial, final = 0.637313 1.64784e-05 Force max component initial, final = 0.569623 9.11206e-06 Final line search alpha, max atom move = 1 9.11206e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32057 | 0.32057 | 0.32057 | 0.0 | 82.63 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 6.21 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 3.07 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.10 Other | | 0.03091 | | | 7.97 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: 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 : 660769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660769 -515.86847 -515.86847 227.39719 -181.27882 196.81481 666.65556 -515.86847 0 660800 -515.86922 -515.86922 -8.572304 -22.22725 4.4124095 -7.9020719 -515.86922 0 660900 -515.86936 -515.86936 0.76112252 -3.5150235 2.7767859 3.0216052 -515.86936 0 661000 -515.86936 -515.86936 0.074828373 -0.33976354 -0.45024679 1.0144954 -515.86936 0 661100 -515.86936 -515.86936 -0.3236365 -0.22678798 -0.74500295 0.0008814241 -515.86936 0 661200 -515.86936 -515.86936 0.18059896 0.29642561 0.13520277 0.11016849 -515.86936 0 661300 -515.86936 -515.86936 -0.00054954369 -0.00023638544 0.0005100033 -0.0019222489 -515.86936 0 661378 -515.86936 -515.86936 -3.793859e-06 0.00014291424 1.1583719e-05 -0.00016587953 -515.86936 0 Loop time of 0.524125 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868465855 -515.869362865 -515.869362865 Force two-norm initial, final = 0.576369 1.87318e-07 Force max component initial, final = 0.527314 1.31196e-07 Final line search alpha, max atom move = 1 1.31196e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44514 | 0.44514 | 0.44514 | 0.0 | 84.93 Neigh | 0.019098 | 0.019098 | 0.019098 | 0.0 | 3.64 Comm | 0.015587 | 0.015587 | 0.015587 | 0.0 | 2.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04366 | | | 8.33 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 = 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 : 661378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661378 -515.85204 -515.85204 241.12275 -46.053241 116.0989 653.3226 -515.85204 0 661400 -515.85259 -515.85259 -4.3646465 -29.477119 -11.838859 28.222038 -515.85259 0 661500 -515.85282 -515.85282 3.0150706 3.76306 2.2972574 2.9848944 -515.85282 0 661600 -515.85282 -515.85282 0.16583776 1.2797068 0.03527847 -0.81747196 -515.85282 0 661700 -515.85282 -515.85282 0.059474226 0.040816266 -0.10630511 0.24391153 -515.85282 0 661762 -515.85282 -515.85282 -0.0018780786 -0.014027365 0.0019383755 0.0064547537 -515.85282 0 Loop time of 0.337685 on 1 procs for 384 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852041786 -515.852819471 -515.852819471 Force two-norm initial, final = 0.53144 2.35882e-05 Force max component initial, final = 0.516856 1.10999e-05 Final line search alpha, max atom move = 1 1.10999e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28032 | 0.28032 | 0.28032 | 0.0 | 83.01 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 5.49 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 3.11 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.10 Other | | 0.02791 | | | 8.27 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: 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 = 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 : 661762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661762 -515.84615 -515.84615 255.66735 92.661464 39.149574 635.191 -515.84615 0 661800 -515.84672 -515.84672 -29.167671 -42.431223 -10.086569 -34.985222 -515.84672 0 661900 -515.8468 -515.8468 2.1062249 4.7143119 0.82922183 0.7751411 -515.8468 0 662000 -515.8468 -515.8468 -0.12887132 0.19080422 -3.0814146 2.5039964 -515.8468 0 662100 -515.8468 -515.8468 0.31989331 0.38997847 0.47116938 0.098532087 -515.8468 0 662200 -515.8468 -515.8468 -0.03698088 -0.024736168 -0.0097795552 -0.076426916 -515.8468 0 662218 -515.8468 -515.8468 0.0036586882 0.018376945 -0.0018820418 -0.0055188382 -515.8468 0 Loop time of 0.386611 on 1 procs for 456 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 = -515.846149379 -515.846802714 -515.846802714 Force two-norm initial, final = 0.512111 3.2043e-05 Force max component initial, final = 0.502611 1.45438e-05 Final line search alpha, max atom move = 1 1.45438e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3231 | 0.3231 | 0.3231 | 0.0 | 83.57 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 5.09 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 3.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.11 Other | | 0.03152 | | | 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: 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 = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662218 -515.85082 -515.85082 252.76256 218.30358 -39.917722 579.90182 -515.85082 0 662300 -515.85131 -515.85131 -2.0275431 35.615685 -24.462313 -17.236001 -515.85131 0 662400 -515.85132 -515.85132 -0.62332638 -1.2221821 -0.73769383 0.089896759 -515.85132 0 662500 -515.85132 -515.85132 0.35683929 0.33543361 1.0814919 -0.34640766 -515.85132 0 662600 -515.85132 -515.85132 -0.02184078 0.9169954 -0.34455209 -0.63796566 -515.85132 0 662700 -515.85132 -515.85132 -0.0090203343 0.060635941 -0.012487458 -0.075209486 -515.85132 0 662800 -515.85132 -515.85132 -9.8816865e-05 0.0011500459 -0.00045338104 -0.00099311541 -515.85132 0 662900 -515.85132 -515.85132 -7.1601458e-05 -4.3426146e-05 -0.00015347292 -1.790531e-05 -515.85132 0 662929 -515.85132 -515.85132 9.6142826e-07 -1.1716365e-05 1.4987055e-05 -3.8640458e-07 -515.85132 0 Loop time of 0.599375 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850816838 -515.851324576 -515.851324576 Force two-norm initial, final = 0.494008 1.81726e-08 Force max component initial, final = 0.45895 1.18649e-08 Final line search alpha, max atom move = 1 1.18649e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50734 | 0.50734 | 0.50734 | 0.0 | 84.65 Neigh | 0.02335 | 0.02335 | 0.02335 | 0.0 | 3.90 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 3.00 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04998 | | | 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: 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 = 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 : 662929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662929 -515.86422 -515.86422 220.81731 322.92822 -105.81815 445.34187 -515.86422 0 663000 -515.86454 -515.86454 -10.550062 -13.685717 -7.7676534 -10.196816 -515.86454 0 663100 -515.86455 -515.86455 -0.22291704 -0.93128243 -1.257992 1.5205233 -515.86455 0 663200 -515.86455 -515.86455 -0.34353678 0.21397841 -0.52719075 -0.717398 -515.86455 0 663300 -515.86455 -515.86455 0.10318088 -2.179564 1.0594277 1.429679 -515.86455 0 663386 -515.86455 -515.86455 -0.067316321 -0.072749731 -0.072616044 -0.056583189 -515.86455 0 Loop time of 0.389136 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 = -515.864224143 -515.864547747 -515.864547747 Force two-norm initial, final = 0.446726 9.30579e-05 Force max component initial, final = 0.352524 5.75903e-05 Final line search alpha, max atom move = 1 5.75903e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32417 | 0.32417 | 0.32417 | 0.0 | 83.30 Neigh | 0.020169 | 0.020169 | 0.020169 | 0.0 | 5.18 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 3.11 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.11 Other | | 0.03221 | | | 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 = 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 : 663386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663386 -515.8843 -515.8843 -30.830521 52.581618 -218.05041 72.977228 -515.8843 0 663400 -515.88454 -515.88454 14.029598 42.849404 -21.815338 21.054729 -515.88454 0 663500 -515.88454 -515.88454 -0.080935458 -0.1224513 -0.37654014 0.25618506 -515.88454 0 663600 -515.88454 -515.88454 -0.0019143759 -0.0038212428 0.011438732 -0.013360617 -515.88454 0 663608 -515.88454 -515.88454 -0.008052336 -0.01667455 0.00094132615 -0.0084237841 -515.88454 0 Loop time of 0.187224 on 1 procs for 222 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 = -515.884301207 -515.884538869 -515.884538869 Force two-norm initial, final = 0.206776 1.51071e-05 Force max component initial, final = 0.172634 1.32009e-05 Final line search alpha, max atom move = 1 1.32009e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16365 | 0.16365 | 0.16365 | 0.0 | 87.41 Neigh | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.82 Comm | 0.005394 | 0.005394 | 0.005394 | 0.0 | 2.88 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.11 Other | | 0.01639 | | | 8.75 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 = 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 : 663608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663608 -515.9142 -515.9142 -361.76828 -371.26639 -345.83932 -368.19914 -515.9142 0 663700 -515.91516 -515.91516 7.5825529 1.9091543 10.721247 10.117257 -515.91516 0 663800 -515.91516 -515.91516 0.58230946 2.0304658 -0.70888358 0.42534619 -515.91516 0 663900 -515.91516 -515.91516 0.10022356 0.20821837 0.15770874 -0.065256441 -515.91516 0 664000 -515.91516 -515.91516 0.0093172455 0.048510301 0.012059229 -0.032617794 -515.91516 0 664100 -515.91516 -515.91516 0.0082444207 0.005572558 -0.010678245 0.029838949 -515.91516 0 664144 -515.91516 -515.91516 0.0013832571 0.0016961785 0.0045426795 -0.0020890869 -515.91516 0 Loop time of 0.455636 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 = -515.914197168 -515.915160895 -515.915160895 Force two-norm initial, final = 0.517593 6.93149e-06 Force max component initial, final = 0.293929 3.59562e-06 Final line search alpha, max atom move = 1 3.59562e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38673 | 0.38673 | 0.38673 | 0.0 | 84.88 Neigh | 0.015692 | 0.015692 | 0.015692 | 0.0 | 3.44 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.03887 | | | 8.53 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 = 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 : 664144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664144 -515.95284 -515.95284 -381.96277 -234.29111 -401.53178 -510.06542 -515.95284 0 664200 -515.95393 -515.95393 7.2564905 22.903901 -15.832456 14.698027 -515.95393 0 664300 -515.95396 -515.95396 0.37316748 7.3953777 -1.9500743 -4.3258009 -515.95396 0 664400 -515.95396 -515.95396 2.9445384 4.0101503 5.4351105 -0.6116457 -515.95396 0 664500 -515.95396 -515.95396 -0.15733326 -0.63787001 0.34725292 -0.18138269 -515.95396 0 664600 -515.95396 -515.95396 -0.0071488571 -0.013449608 0.040770364 -0.048767327 -515.95396 0 664689 -515.95396 -515.95396 0.00083510995 0.001195195 -0.0022480161 0.0035581509 -515.95396 0 Loop time of 0.464533 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952838906 -515.953960104 -515.953960104 Force two-norm initial, final = 0.566607 3.46751e-06 Force max component initial, final = 0.403713 2.81593e-06 Final line search alpha, max atom move = 1 2.81593e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38563 | 0.38563 | 0.38563 | 0.0 | 83.02 Neigh | 0.026319 | 0.026319 | 0.026319 | 0.0 | 5.67 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 3.10 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03761 | | | 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: 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 = 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 : 664689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664689 -515.98913 -515.98913 -270.53673 56.218873 -428.9616 -438.86745 -515.98913 0 664700 -515.9897 -515.9897 -37.810036 -79.052231 13.079734 -47.457611 -515.9897 0 664800 -515.98981 -515.98981 2.7758775 -6.8860339 6.2661272 8.9475392 -515.98981 0 664900 -515.98982 -515.98982 2.1655866 2.7508563 2.8625362 0.8833672 -515.98982 0 665000 -515.98982 -515.98982 0.37122585 0.29946415 0.29037248 0.52384094 -515.98982 0 665100 -515.98982 -515.98982 -0.0032021059 -0.006212775 -0.0019611458 -0.0014323971 -515.98982 0 665171 -515.98982 -515.98982 -5.1993797e-05 -3.3564435e-05 -4.5581103e-05 -7.6835854e-05 -515.98982 0 Loop time of 0.410104 on 1 procs for 482 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 = -515.989129698 -515.989815517 -515.989815517 Force two-norm initial, final = 0.501358 8.53566e-08 Force max component initial, final = 0.347274 6.07979e-08 Final line search alpha, max atom move = 1 6.07979e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34119 | 0.34119 | 0.34119 | 0.0 | 83.20 Neigh | 0.022367 | 0.022367 | 0.022367 | 0.0 | 5.45 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 3.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.11 Other | | 0.03336 | | | 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: 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 = 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 : 665171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665171 -516.01064 -516.01064 -126.58487 277.74613 -422.16755 -235.33321 -516.01064 0 665200 -516.01085 -516.01085 -1.0837362 11.011707 1.4486305 -15.711546 -516.01085 0 665300 -516.01087 -516.01087 0.76279339 0.74547482 1.0143102 0.5285951 -516.01087 0 665400 -516.01087 -516.01087 0.020289253 -0.0080073243 -0.0037310843 0.072606168 -516.01087 0 665500 -516.01087 -516.01087 0.089608536 0.07380535 0.12296792 0.072052337 -516.01087 0 665505 -516.01087 -516.01087 -0.010127633 -0.0089739482 -0.010539198 -0.010869754 -516.01087 0 Loop time of 0.274967 on 1 procs for 334 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 = -516.010637475 -516.010866482 -516.010866482 Force two-norm initial, final = 0.445268 1.81835e-05 Force max component initial, final = 0.33401 8.5999e-06 Final line search alpha, max atom move = 1 8.5999e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23547 | 0.23547 | 0.23547 | 0.0 | 85.63 Neigh | 0.0081677 | 0.0081677 | 0.0081677 | 0.0 | 2.97 Comm | 0.0081518 | 0.0081518 | 0.0081518 | 0.0 | 2.96 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.10 Other | | 0.02284 | | | 8.31 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 = 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 : 665505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665505 -516.00766 -516.00766 16.694125 399.76368 -383.87799 34.196687 -516.00766 0 665600 -516.00772 -516.00772 -0.10925117 0.82715905 -0.41885529 -0.73605725 -516.00772 0 665700 -516.00772 -516.00772 0.00036562408 -0.0014915613 -0.0011584355 0.0037468691 -516.00772 0 665800 -516.00772 -516.00772 0.00010362807 8.769439e-05 6.7808937e-05 0.00015538088 -516.00772 0 665900 -516.00772 -516.00772 1.9329531e-05 2.0208815e-05 1.8382972e-05 1.9396805e-05 -516.00772 0 665942 -516.00772 -516.00772 4.1419168e-10 9.7648939e-09 -6.0498514e-09 -2.4724674e-09 -516.00772 0 Loop time of 0.356292 on 1 procs for 437 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 = -516.007660091 -516.007724614 -516.007724614 Force two-norm initial, final = 0.439392 1.69784e-11 Force max component initial, final = 0.316263 7.7238e-12 Final line search alpha, max atom move = 1 7.7238e-12 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31168 | 0.31168 | 0.31168 | 0.0 | 87.48 Neigh | 0.003 | 0.003 | 0.003 | 0.0 | 0.84 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 2.89 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.10 Other | | 0.03087 | | | 8.67 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 = 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 : 665942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665942 -515.97421 -515.97421 161.52985 449.05965 -312.89017 348.42008 -515.97421 0 666000 -515.97465 -515.97465 11.255782 17.420038 5.9025015 10.444807 -515.97465 0 666100 -515.97466 -515.97466 0.28276766 -0.44767219 0.37363518 0.92234 -515.97466 0 666200 -515.97466 -515.97466 0.56611255 0.63186812 0.3806273 0.68584223 -515.97466 0 666300 -515.97466 -515.97466 -0.046009749 -0.011564111 -0.082698524 -0.043766613 -515.97466 0 666390 -515.97466 -515.97466 0.0043805272 0.00017330299 0.00248675 0.010481529 -515.97466 0 Loop time of 0.363765 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 = -515.974208704 -515.974660018 -515.974660018 Force two-norm initial, final = 0.521353 8.65308e-06 Force max component initial, final = 0.355265 8.29214e-06 Final line search alpha, max atom move = 1 8.29214e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31217 | 0.31217 | 0.31217 | 0.0 | 85.82 Neigh | 0.0098035 | 0.0098035 | 0.0098035 | 0.0 | 2.70 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 2.96 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.03058 | | | 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 = 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 : 666390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666390 -515.90913 -515.90913 311.71009 466.90985 -200.70113 668.92156 -515.90913 0 666400 -515.91043 -515.91043 -41.208733 31.948092 -56.242693 -99.331596 -515.91043 0 666500 -515.9107 -515.9107 -14.287733 -14.673451 7.3260965 -35.515843 -515.9107 0 666600 -515.91071 -515.91071 -0.22315934 0.14300555 1.9630058 -2.7754894 -515.91071 0 666700 -515.91071 -515.91071 0.82873261 -0.20948646 2.0322378 0.66344652 -515.91071 0 666800 -515.91071 -515.91071 0.00033976713 0.022345553 0.00067470701 -0.022000959 -515.91071 0 666900 -515.91071 -515.91071 0.00040423037 0.012632969 -0.0045111572 -0.0069091205 -515.91071 0 667000 -515.91071 -515.91071 0.00059550826 0.00039301629 0.00034825354 0.001045255 -515.91071 0 667100 -515.91071 -515.91071 0.00022017977 0.00023087921 0.00021512995 0.00021453014 -515.91071 0 667141 -515.91071 -515.91071 -3.1475468e-07 -9.9190062e-06 -1.252683e-05 2.1501572e-05 -515.91071 0 Loop time of 0.64129 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909127397 -515.910714755 -515.910714755 Force two-norm initial, final = 0.688609 3.05554e-08 Force max component initial, final = 0.529251 1.70118e-08 Final line search alpha, max atom move = 1 1.70118e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53472 | 0.53472 | 0.53472 | 0.0 | 83.38 Neigh | 0.03157 | 0.03157 | 0.03157 | 0.0 | 4.92 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 3.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05427 | | | 8.46 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 = 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 : 667141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667141 -515.81713 -515.81713 423.74944 455.22665 -78.633047 894.65472 -515.81713 0 667200 -515.82047 -515.82047 -25.657426 19.277034 -5.0093135 -91.239999 -515.82047 0 667300 -515.82057 -515.82057 4.5923582 -5.6017559 8.4086679 10.970163 -515.82057 0 667400 -515.82057 -515.82057 0.33817728 3.0674958 -1.5853644 -0.46759953 -515.82057 0 667500 -515.82057 -515.82057 -0.11971179 -0.52721202 0.127353 0.040723659 -515.82057 0 667600 -515.82057 -515.82057 0.02553049 0.065860975 -0.0043999623 0.015130456 -515.82057 0 667646 -515.82057 -515.82057 0.001525976 -0.007068055 0.0044276644 0.0072183187 -515.82057 0 Loop time of 0.433496 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817128758 -515.820566883 -515.820566883 Force two-norm initial, final = 0.838952 1.11014e-05 Force max component initial, final = 0.707986 5.71241e-06 Final line search alpha, max atom move = 1 5.71241e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35467 | 0.35467 | 0.35467 | 0.0 | 81.82 Neigh | 0.028756 | 0.028756 | 0.028756 | 0.0 | 6.63 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.10 Other | | 0.03561 | | | 8.22 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 = 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 : 667646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667646 -515.70782 -515.70782 522.57901 442.53808 54.90252 1070.2964 -515.70782 0 667700 -515.71309 -515.71309 -6.093052 -9.2638398 -4.9092623 -4.1060541 -515.71309 0 667800 -515.71324 -515.71324 -0.69406733 7.4163653 0.091262478 -9.5898298 -515.71324 0 667900 -515.71324 -515.71324 0.028605982 -0.042267874 -0.20084822 0.32893404 -515.71324 0 668000 -515.71324 -515.71324 -0.23569501 -0.34324612 -0.14754343 -0.21629547 -515.71324 0 668100 -515.71324 -515.71324 -1.0408943e-05 0.00072955054 0.00050709174 -0.0012678691 -515.71324 0 668200 -515.71324 -515.71324 1.6553805e-07 -1.9098645e-06 -7.3156488e-07 3.1380435e-06 -515.71324 0 668201 -515.71324 -515.71324 -1.9376921e-08 -1.2039151e-07 1.5211076e-07 -8.9850008e-08 -515.71324 0 Loop time of 0.495725 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 = -515.70782285 -515.713241838 -515.713241838 Force two-norm initial, final = 0.975711 4.07941e-10 Force max component initial, final = 0.847266 1.20466e-10 Final line search alpha, max atom move = 1 1.20466e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41517 | 0.41517 | 0.41517 | 0.0 | 83.75 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 4.33 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 3.14 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.10 Other | | 0.04288 | | | 8.65 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: 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 = 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 : 668201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668201 -515.59029 -515.59029 496.10764 255.15386 85.595966 1147.5731 -515.59029 0 668300 -515.59678 -515.59678 -46.731527 -6.8933129 -101.77257 -31.528701 -515.59678 0 668400 -515.59683 -515.59683 2.2386951 4.1805136 2.3978046 0.13776713 -515.59683 0 668500 -515.59683 -515.59683 0.71973902 0.6280449 0.30247316 1.228699 -515.59683 0 668584 -515.59683 -515.59683 -0.014902174 -0.034188352 -0.00839433 -0.0021238406 -515.59683 0 Loop time of 0.345728 on 1 procs for 383 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 = -515.590287811 -515.596832987 -515.596832987 Force two-norm initial, final = 1.00118 3.47131e-05 Force max component initial, final = 0.908828 2.70887e-05 Final line search alpha, max atom move = 1 2.70887e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2717 | 0.2717 | 0.2717 | 0.0 | 78.59 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 10.25 Comm | 0.011431 | 0.011431 | 0.011431 | 0.0 | 3.31 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.10 Other | | 0.02676 | | | 7.74 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: 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 = 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 : 668584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668584 -515.46612 -515.46612 332.33976 -127.76561 10.457546 1114.3273 -515.46612 0 668600 -515.47144 -515.47144 14.780768 -3.0868196 -6.4089273 53.838052 -515.47144 0 668700 -515.47253 -515.47253 12.5439 24.15127 -31.739802 45.220234 -515.47253 0 668800 -515.47254 -515.47254 3.5494104 5.5740813 1.1889038 3.885246 -515.47254 0 668900 -515.47254 -515.47254 -1.0990119 -3.858039 1.499069 -0.93806572 -515.47254 0 669000 -515.47254 -515.47254 0.0025640461 -0.05656168 0.12881168 -0.064557862 -515.47254 0 669014 -515.47254 -515.47254 0.0040045174 -0.062995343 0.0099447262 0.065064169 -515.47254 0 Loop time of 0.377961 on 1 procs for 430 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 = -515.466119198 -515.472542428 -515.472542428 Force two-norm initial, final = 0.957169 7.3129e-05 Force max component initial, final = 0.882893 5.15458e-05 Final line search alpha, max atom move = 1 5.15458e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30329 | 0.30329 | 0.30329 | 0.0 | 80.24 Neigh | 0.031835 | 0.031835 | 0.031835 | 0.0 | 8.42 Comm | 0.01234 | 0.01234 | 0.01234 | 0.0 | 3.26 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03 | | | 7.94 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 = 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 : 669014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669014 -515.3369 -515.3369 339.11849 -219.31362 81.81951 1154.8496 -515.3369 0 669100 -515.34383 -515.34383 -17.797296 16.641294 -83.640916 13.607736 -515.34383 0 669200 -515.34388 -515.34388 0.6946655 1.8275412 0.71868143 -0.46222609 -515.34388 0 669300 -515.34388 -515.34388 -0.51000588 -1.7826305 0.25439189 -0.0017790074 -515.34388 0 669400 -515.34388 -515.34388 -0.034003789 -0.31885227 0.01689262 0.19994829 -515.34388 0 669500 -515.34388 -515.34388 -0.036351439 -0.020231027 -0.033843855 -0.054979434 -515.34388 0 669600 -515.34388 -515.34388 0.00047388522 -8.7222091e-05 0.00071064759 0.00079823016 -515.34388 0 669680 -515.34388 -515.34388 2.9607801e-05 6.9706754e-06 3.2914863e-05 4.8937866e-05 -515.34388 0 Loop time of 0.563939 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336896035 -515.343877365 -515.343877365 Force two-norm initial, final = 1.00202 4.72506e-08 Force max component initial, final = 0.915343 3.87852e-08 Final line search alpha, max atom move = 1 3.87852e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47075 | 0.47075 | 0.47075 | 0.0 | 83.48 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 5.01 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.11 Other | | 0.04682 | | | 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 = 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 : 669680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669680 -515.21121 -515.21121 386.42062 -204.54398 174.76154 1189.0443 -515.21121 0 669700 -515.21722 -515.21722 83.314833 337.30114 -52.43216 -34.924485 -515.21722 0 669800 -515.21849 -515.21849 -7.6167107 -5.0707598 -3.843656 -13.935716 -515.21849 0 669900 -515.2185 -515.2185 2.2629523 2.900899 2.4507409 1.437217 -515.2185 0 670000 -515.21851 -515.21851 -1.9301018 -1.9175647 -2.1963545 -1.6763863 -515.21851 0 670100 -515.21851 -515.21851 0.23586033 0.060886858 0.38456897 0.26212516 -515.21851 0 670200 -515.21851 -515.21851 0.13958987 0.14154893 0.23224018 0.044980495 -515.21851 0 670227 -515.21851 -515.21851 -0.0040692235 -0.0087099658 -0.0029091728 -0.00058853175 -515.21851 0 Loop time of 0.480379 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211205913 -515.218508413 -515.218508413 Force two-norm initial, final = 1.03195 8.32159e-06 Force max component initial, final = 0.942847 6.91126e-06 Final line search alpha, max atom move = 1 6.91126e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39474 | 0.39474 | 0.39474 | 0.0 | 82.17 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 6.69 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 3.21 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.03753 | | | 7.81 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 = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670227 -515.22588 -515.22588 -26.764346 -5.9340227 26.019193 -100.37821 -515.22588 0 670300 -515.22591 -515.22591 -3.2451405 -2.0627572 -8.5806306 0.90796643 -515.22591 0 670400 -515.22591 -515.22591 4.1639121 4.96365 2.6339005 4.8941859 -515.22591 0 670500 -515.22591 -515.22591 0.22217692 -0.018618404 1.5268055 -0.84165634 -515.22591 0 670600 -515.22591 -515.22591 0.094864174 -0.1797719 0.22729198 0.23707245 -515.22591 0 670648 -515.22591 -515.22591 0.0009301798 0.0041776923 0.0029775136 -0.0043646665 -515.22591 0 Loop time of 0.359247 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225883582 -515.225909797 -515.225909797 Force two-norm initial, final = 0.08406 2.17353e-05 Force max component initial, final = 0.0796335 4.32359e-06 Final line search alpha, max atom move = 1 4.32359e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31206 | 0.31206 | 0.31206 | 0.0 | 86.86 Neigh | 0.0045879 | 0.0045879 | 0.0045879 | 0.0 | 1.28 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 2.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.12 Other | | 0.03157 | | | 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: 19510 ave 19510 max 19510 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 : 670648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670648 -515.10365 -515.10365 397.96132 -151.3737 180.58705 1164.6706 -515.10365 0 670700 -515.10982 -515.10982 56.293446 49.934194 67.094754 51.851392 -515.10982 0 670800 -515.1104 -515.1104 -1.8030386 -3.3604212 -1.6414113 -0.40728343 -515.1104 0 670900 -515.11041 -515.11041 0.51932484 -0.0077513783 0.80611556 0.75961034 -515.11041 0 671000 -515.11041 -515.11041 0.13024044 2.309336 -0.76802088 -1.1505938 -515.11041 0 671100 -515.11041 -515.11041 0.0060886819 0.012372827 -0.046996012 0.05288923 -515.11041 0 671200 -515.11041 -515.11041 0.00026746088 -7.3049937e-05 -0.0002999157 0.0011753483 -515.11041 0 671238 -515.11041 -515.11041 -0.00060125303 -0.00011906178 -0.00067409138 -0.0010106059 -515.11041 0 Loop time of 0.543484 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.103649099 -515.110414001 -515.110414001 Force two-norm initial, final = 1.00181 1.15315e-06 Force max component initial, final = 0.923945 8.017e-07 Final line search alpha, max atom move = 1 8.017e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43616 | 0.43616 | 0.43616 | 0.0 | 80.25 Neigh | 0.046297 | 0.046297 | 0.046297 | 0.0 | 8.52 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04304 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 671238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671238 -515.0029 -515.0029 415.02582 -42.669932 159.52399 1128.2234 -515.0029 0 671300 -515.00867 -515.00867 -29.98471 -23.650223 -11.218283 -55.085624 -515.00867 0 671400 -515.00902 -515.00902 11.653972 12.339945 13.853299 8.7686712 -515.00902 0 671500 -515.00903 -515.00903 -0.020357392 -0.18460595 0.20915771 -0.085623946 -515.00903 0 671600 -515.00903 -515.00903 0.92516479 1.5845091 0.44075445 0.75023078 -515.00903 0 671700 -515.00903 -515.00903 -0.0053294411 -0.010627668 0.037181922 -0.042542578 -515.00903 0 671800 -515.00903 -515.00903 -0.00053792588 -0.00031861926 -0.00043475444 -0.00086040395 -515.00903 0 671854 -515.00903 -515.00903 -0.00017113941 -0.00023240083 0.00016643466 -0.00044745204 -515.00903 0 Loop time of 0.535576 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00290101 -515.009025668 -515.009025668 Force two-norm initial, final = 0.956676 4.23671e-07 Force max component initial, final = 0.895481 3.55144e-07 Final line search alpha, max atom move = 1 3.55144e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44552 | 0.44552 | 0.44552 | 0.0 | 83.18 Neigh | 0.029613 | 0.029613 | 0.029613 | 0.0 | 5.53 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 3.10 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.04317 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 671854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671854 -514.92078 -514.92078 454.04298 131.59212 135.38833 1095.1485 -514.92078 0 671900 -514.92605 -514.92605 -4.3654276 -72.06134 38.602164 20.362893 -514.92605 0 672000 -514.92632 -514.92632 29.600282 26.470894 13.883775 48.446176 -514.92632 0 672100 -514.92633 -514.92633 1.5595895 1.7855009 1.2629773 1.6302903 -514.92633 0 672200 -514.92633 -514.92633 -0.54689546 -0.46056223 -0.24404279 -0.93608136 -514.92633 0 672300 -514.92633 -514.92633 0.00054003206 -0.00033960979 0.0014209396 0.00053876633 -514.92633 0 672400 -514.92633 -514.92633 2.6456703e-07 -5.4955907e-07 -6.8276318e-07 2.0260233e-06 -514.92633 0 672403 -514.92633 -514.92633 2.7409176e-09 -5.9516345e-07 5.9801603e-07 5.3701708e-09 -514.92633 0 Loop time of 0.501365 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.920780668 -514.926332307 -514.926332307 Force two-norm initial, final = 0.925465 1.32248e-09 Force max component initial, final = 0.869684 4.75156e-10 Final line search alpha, max atom move = 1 4.75156e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 79.63 Neigh | 0.045878 | 0.045878 | 0.045878 | 0.0 | 9.15 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.03936 | | | 7.85 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672403 -514.86163 -514.86163 488.31053 323.57201 89.23514 1052.1244 -514.86163 0 672500 -514.86643 -514.86643 -5.3449551 -1.0622297 -10.155787 -4.8168488 -514.86643 0 672600 -514.86647 -514.86647 0.033497325 4.0073064 -1.0253117 -2.8815027 -514.86647 0 672700 -514.86647 -514.86647 -1.309851 -1.9262384 -0.026943781 -1.9763707 -514.86647 0 672800 -514.86647 -514.86647 -0.036613997 -0.15726924 -0.007396722 0.054823969 -514.86647 0 672900 -514.86647 -514.86647 -0.0030527233 0.010539759 -0.0065715337 -0.013126396 -514.86647 0 673000 -514.86647 -514.86647 -0.0005609485 -0.00065722004 -0.00090361001 -0.00012201545 -514.86647 0 673035 -514.86647 -514.86647 1.3718354e-05 3.3050298e-05 -3.8910606e-05 4.701537e-05 -514.86647 0 Loop time of 0.558036 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.86163492 -514.866473211 -514.866473211 Force two-norm initial, final = 0.910294 8.8523e-08 Force max component initial, final = 0.835988 3.7359e-08 Final line search alpha, max atom move = 1 3.7359e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45776 | 0.45776 | 0.45776 | 0.0 | 82.03 Neigh | 0.037073 | 0.037073 | 0.037073 | 0.0 | 6.64 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.14 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.04506 | | | 8.08 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 = 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 : 673035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673035 -514.82597 -514.82597 400.43232 273.76993 23.762415 903.76461 -514.82597 0 673100 -514.82908 -514.82908 -4.0101318 -3.0195962 -0.64915044 -8.3616488 -514.82908 0 673200 -514.82915 -514.82915 7.6924752 12.597969 13.828299 -3.3488418 -514.82915 0 673300 -514.82916 -514.82916 -0.68716197 -1.6740943 3.3628154 -3.750207 -514.82916 0 673400 -514.82916 -514.82916 -0.025721259 -0.32704671 0.50672314 -0.25684021 -514.82916 0 673500 -514.82916 -514.82916 0.32264991 -0.093993214 0.65950818 0.40243475 -514.82916 0 673600 -514.82916 -514.82916 -0.04736571 -0.15684957 0.014661956 9.0479846e-05 -514.82916 0 673645 -514.82916 -514.82916 0.0096293603 0.0031587913 0.0019317915 0.023797498 -514.82916 0 Loop time of 0.529047 on 1 procs for 610 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.825974311 -514.829156806 -514.829156806 Force two-norm initial, final = 0.772943 2.69356e-05 Force max component initial, final = 0.718523 1.89199e-05 Final line search alpha, max atom move = 1 1.89199e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43534 | 0.43534 | 0.43534 | 0.0 | 82.29 Neigh | 0.034498 | 0.034498 | 0.034498 | 0.0 | 6.52 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 3.10 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04217 | | | 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: 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 = 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 : 673645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673645 -514.80564 -514.80564 218.85358 5.6528157 7.9980102 642.90991 -514.80564 0 673700 -514.80688 -514.80688 -0.42128098 1.650217 8.3453281 -11.259388 -514.80688 0 673800 -514.80702 -514.80702 1.3444474 1.2704095 1.9938246 0.76910802 -514.80702 0 673900 -514.80702 -514.80702 -0.074628879 0.3484791 -0.073954004 -0.49841173 -514.80702 0 674000 -514.80702 -514.80702 0.0020719229 0.00044848795 0.0033550481 0.0024122326 -514.80702 0 674100 -514.80702 -514.80702 -0.00025466366 -0.00010049658 -3.5610878e-05 -0.00062788353 -514.80702 0 674193 -514.80702 -514.80702 -6.5507143e-09 -1.2386883e-08 9.8060245e-09 -1.7071285e-08 -514.80702 0 Loop time of 0.48395 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 = -514.805642593 -514.807016777 -514.807016777 Force two-norm initial, final = 0.523513 7.68472e-11 Force max component initial, final = 0.511375 1.59623e-11 Final line search alpha, max atom move = 1 1.59623e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40782 | 0.40782 | 0.40782 | 0.0 | 84.27 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 4.28 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.01 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04026 | | | 8.32 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674193 -514.7953 -514.7953 129.78072 2.6113843 1.8448445 384.88592 -514.7953 0 674200 -514.79551 -514.79551 -5.8035367 23.854073 22.343776 -63.608459 -514.79551 0 674300 -514.79573 -514.79573 2.8853422 6.9536925 5.3998659 -3.6975318 -514.79573 0 674400 -514.79574 -514.79574 0.56209839 1.0652307 0.51264303 0.10842147 -514.79574 0 674500 -514.79574 -514.79574 0.61990726 0.83245356 1.1963794 -0.16911122 -514.79574 0 674592 -514.79574 -514.79574 0.0129146 0.015203123 0.018129384 0.0054112926 -514.79574 0 Loop time of 0.355515 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 = -514.795297778 -514.795735878 -514.795735878 Force two-norm initial, final = 0.312423 5.33819e-05 Force max component initial, final = 0.306226 1.44267e-05 Final line search alpha, max atom move = 1 1.44267e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 83.71 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 4.81 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 3.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.11 Other | | 0.02949 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 674592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674592 -514.79394 -514.79394 21.779071 9.4435978 -7.26853 63.162144 -514.79394 0 674600 -514.79395 -514.79395 -17.78272 -12.903941 -37.936196 -2.5080218 -514.79395 0 674700 -514.79396 -514.79396 0.023177049 0.045919974 0.013070368 0.010540804 -514.79396 0 674800 -514.79396 -514.79396 0.00032413096 0.0029995303 -0.0011403066 -0.00088683089 -514.79396 0 674848 -514.79396 -514.79396 8.6013633e-05 -0.00037708649 0.00073796498 -0.00010283759 -514.79396 0 Loop time of 0.229636 on 1 procs for 256 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 = -514.79394483 -514.793956571 -514.793956571 Force two-norm initial, final = 0.052201 8.66093e-07 Force max component initial, final = 0.0502612 5.87253e-07 Final line search alpha, max atom move = 1 5.87253e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19884 | 0.19884 | 0.19884 | 0.0 | 86.59 Neigh | 0.0043805 | 0.0043805 | 0.0043805 | 0.0 | 1.91 Comm | 0.0065145 | 0.0065145 | 0.0065145 | 0.0 | 2.84 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.11 Other | | 0.01959 | | | 8.53 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: 19510 ave 19510 max 19510 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 : 674848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674848 -514.80089 -514.80089 -84.813799 11.981469 -18.236673 -248.18619 -514.80089 0 674900 -514.80106 -514.80106 5.1388218 0.091798349 5.5167285 9.8079384 -514.80106 0 675000 -514.80107 -514.80107 0.039412734 0.065818141 -0.12486034 0.1772804 -514.80107 0 675100 -514.80107 -514.80107 0.056778216 0.051661194 0.063069664 0.055603791 -514.80107 0 675117 -514.80107 -514.80107 0.079347695 0.093053746 0.065548954 0.079440385 -514.80107 0 Loop time of 0.246089 on 1 procs for 269 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 = -514.800889719 -514.801067551 -514.801067551 Force two-norm initial, final = 0.202121 0.000112837 Force max component initial, final = 0.197499 7.40406e-05 Final line search alpha, max atom move = 1 7.40406e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20413 | 0.20413 | 0.20413 | 0.0 | 82.95 Neigh | 0.014158 | 0.014158 | 0.014158 | 0.0 | 5.75 Comm | 0.0074997 | 0.0074997 | 0.0074997 | 0.0 | 3.05 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.10 Other | | 0.02 | | | 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 = 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 : 675117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675117 -514.81652 -514.81652 -171.46598 18.865383 -29.261492 -504.00182 -514.81652 0 675200 -514.81735 -514.81735 -10.263822 -49.017324 18.923395 -0.69753619 -514.81735 0 675300 -514.81736 -514.81736 -0.97819731 -0.5409658 -0.79334473 -1.6002814 -514.81736 0 675400 -514.81736 -514.81736 -0.24484495 0.26059485 -0.56011137 -0.43501832 -514.81736 0 675500 -514.81736 -514.81736 -0.1886079 -0.65140643 -0.36498676 0.45056947 -514.81736 0 675600 -514.81736 -514.81736 0.018417573 0.0057826571 0.066582978 -0.017112917 -514.81736 0 675698 -514.81736 -514.81736 0.0069106509 -0.015861299 0.011980033 0.024613219 -514.81736 0 Loop time of 0.517261 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816518839 -514.817361968 -514.817361968 Force two-norm initial, final = 0.410869 3.9748e-05 Force max component initial, final = 0.40103 1.95854e-05 Final line search alpha, max atom move = 1 1.95854e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43354 | 0.43354 | 0.43354 | 0.0 | 83.81 Neigh | 0.024677 | 0.024677 | 0.024677 | 0.0 | 4.77 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 3.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.11 Other | | 0.04226 | | | 8.17 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: 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 : 675698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675698 -514.8426 -514.8426 -299.7641 -96.287107 -39.126881 -763.8783 -514.8426 0 675700 -514.84269 -514.84269 -62.074241 -100.87329 -104.9751 19.625668 -514.84269 0 675800 -514.84491 -514.84491 23.626038 26.379397 38.661007 5.8377088 -514.84491 0 675900 -514.84493 -514.84493 -1.6169541 -1.6559093 -4.4569666 1.2620137 -514.84493 0 676000 -514.84493 -514.84493 -0.27305694 2.1393457 -3.3371376 0.37862106 -514.84493 0 676100 -514.84493 -514.84493 0.061654045 0.064659043 0.0811457 0.039157392 -514.84493 0 676200 -514.84493 -514.84493 0.011545446 -0.0086046233 -0.016555434 0.059796394 -514.84493 0 676211 -514.84493 -514.84493 -0.0016953836 0.0017328942 -0.0020370812 -0.0047819638 -514.84493 0 Loop time of 0.450463 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842602916 -514.844926993 -514.844926993 Force two-norm initial, final = 0.628845 6.81222e-06 Force max component initial, final = 0.607677 3.80425e-06 Final line search alpha, max atom move = 1 3.80425e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37259 | 0.37259 | 0.37259 | 0.0 | 82.71 Neigh | 0.027143 | 0.027143 | 0.027143 | 0.0 | 6.03 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03625 | | | 8.05 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 = 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 : 676211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676211 -514.8869 -514.8869 -502.4428 -364.43957 -73.384436 -1069.5044 -514.8869 0 676300 -514.89194 -514.89194 64.932923 106.56251 27.936496 60.29976 -514.89194 0 676400 -514.89205 -514.89205 4.5793278 -0.84809014 6.758107 7.8279666 -514.89205 0 676500 -514.89206 -514.89206 0.22398784 0.76127551 0.026607227 -0.1159192 -514.89206 0 676600 -514.89206 -514.89206 0.0043921283 -0.0050841712 0.011451024 0.0068095316 -514.89206 0 676700 -514.89206 -514.89206 0.0028098097 0.0011177887 0.0043107495 0.0030008908 -514.89206 0 676759 -514.89206 -514.89206 -3.9055387e-06 -2.4939379e-05 7.0382771e-07 1.2518935e-05 -514.89206 0 Loop time of 0.557224 on 1 procs for 548 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 = -514.886903033 -514.892056626 -514.892056626 Force two-norm initial, final = 0.924826 2.48142e-08 Force max component initial, final = 0.850452 1.98195e-08 Final line search alpha, max atom move = 1 1.98195e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44517 | 0.44517 | 0.44517 | 0.0 | 79.89 Neigh | 0.049605 | 0.049605 | 0.049605 | 0.0 | 8.90 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 3.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.10 Other | | 0.04417 | | | 7.93 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: 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 = 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 : 676759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676759 -514.95711 -514.95711 -557.04056 -281.62667 -144.79769 -1244.6973 -514.95711 0 676800 -514.96271 -514.96271 46.87147 49.189805 46.996382 44.428223 -514.96271 0 676900 -514.96393 -514.96393 16.825437 7.6247161 21.563253 21.288341 -514.96393 0 677000 -514.96396 -514.96396 1.0712861 3.3961008 2.1847613 -2.3670039 -514.96396 0 677100 -514.96396 -514.96396 -0.73527993 -1.4951937 -1.193808 0.48316193 -514.96396 0 677200 -514.96396 -514.96396 0.35916757 0.35508581 0.34883721 0.37357971 -514.96396 0 677265 -514.96396 -514.96396 -0.019558491 -0.0015276636 -0.00042468387 -0.056723127 -514.96396 0 Loop time of 0.524258 on 1 procs for 506 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.957107539 -514.963960395 -514.963960395 Force two-norm initial, final = 1.05371 5.72644e-05 Force max component initial, final = 0.989098 4.5074e-05 Final line search alpha, max atom move = 1 4.5074e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43516 | 0.43516 | 0.43516 | 0.0 | 83.01 Neigh | 0.028046 | 0.028046 | 0.028046 | 0.0 | 5.35 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.02 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.04462 | | | 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: 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 = 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 : 677265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677265 -515.05054 -515.05054 -536.65467 -92.380057 -177.46703 -1340.1169 -515.05054 0 677300 -515.05714 -515.05714 59.812647 -25.667866 -149.82824 354.93405 -515.05714 0 677400 -515.05801 -515.05801 -4.3172913 -9.8472996 -8.749657 5.6450828 -515.05801 0 677500 -515.05804 -515.05804 -1.2756186 -0.69864158 -2.7287192 -0.3994951 -515.05804 0 677600 -515.05805 -515.05805 2.1237846 2.8218758 4.3385017 -0.78902357 -515.05805 0 677700 -515.05805 -515.05805 -0.1356871 -0.21139004 -0.10450931 -0.091161952 -515.05805 0 677800 -515.05805 -515.05805 -0.082351275 -0.14625752 -0.060622925 -0.040173375 -515.05805 0 677900 -515.05805 -515.05805 -0.016247616 -0.033212794 -0.0058549602 -0.0096750925 -515.05805 0 677905 -515.05805 -515.05805 0.013652028 0.01271444 0.0099387289 0.018302915 -515.05805 0 Loop time of 0.654173 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 = -515.050540397 -515.058045639 -515.058045639 Force two-norm initial, final = 1.11667 3.49113e-05 Force max component initial, final = 1.06417 1.45343e-05 Final line search alpha, max atom move = 1 1.45343e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52745 | 0.52745 | 0.52745 | 0.0 | 80.63 Neigh | 0.050853 | 0.050853 | 0.050853 | 0.0 | 7.77 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 3.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05431 | | | 8.30 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 = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677905 -515.16146 -515.16146 -530.68731 39.087718 -206.14309 -1425.0065 -515.16146 0 678000 -515.16955 -515.16955 -17.62615 -12.072626 13.016315 -53.82214 -515.16955 0 678100 -515.16962 -515.16962 0.59330454 1.4200311 -0.12083863 0.48072116 -515.16962 0 678200 -515.16963 -515.16963 -0.015719127 -0.083745112 -0.022457715 0.059045447 -515.16963 0 678300 -515.16963 -515.16963 0.0074184181 0.0077218805 0.0089095301 0.0056238437 -515.16963 0 678400 -515.16963 -515.16963 -0.00018833889 -0.0002143163 -0.0001807691 -0.00016993127 -515.16963 0 678500 -515.16963 -515.16963 -2.3662364e-08 6.7881172e-08 4.8267556e-08 -1.8713582e-07 -515.16963 0 678578 -515.16963 -515.16963 5.4435848e-10 1.0489055e-09 -9.3890288e-10 1.5230728e-09 -515.16963 0 Loop time of 0.596467 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.161462338 -515.169626406 -515.169626406 Force two-norm initial, final = 1.19055 4.42966e-12 Force max component initial, final = 1.13084 1.20871e-12 Final line search alpha, max atom move = 1 1.20871e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48819 | 0.48819 | 0.48819 | 0.0 | 81.85 Neigh | 0.041939 | 0.041939 | 0.041939 | 0.0 | 7.03 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 3.11 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.0471 | | | 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: 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 = 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 : 678578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678578 -515.28497 -515.28497 -529.54995 109.58362 -209.92039 -1488.3131 -515.28497 0 678600 -515.29244 -515.29244 26.895315 -6.069 20.966333 65.788611 -515.29244 0 678700 -515.29357 -515.29357 -22.019654 -3.1732189 -44.747224 -18.138519 -515.29357 0 678800 -515.29361 -515.29361 -0.7535002 0.16884838 0.59432838 -3.0236774 -515.29361 0 678900 -515.29361 -515.29361 0.29708684 0.050892101 0.066430266 0.77393816 -515.29361 0 679000 -515.29361 -515.29361 0.0006921387 0.010125792 -0.012920879 0.0048715028 -515.29361 0 679026 -515.29361 -515.29361 3.9292403e-05 0.0033343719 -0.0035832066 0.00036671193 -515.29361 0 Loop time of 0.437947 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.284972079 -515.29361205 -515.29361205 Force two-norm initial, final = 1.24843 7.57158e-06 Force max component initial, final = 1.18038 2.84068e-06 Final line search alpha, max atom move = 1 2.84068e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33918 | 0.33918 | 0.33918 | 0.0 | 77.45 Neigh | 0.050289 | 0.050289 | 0.050289 | 0.0 | 11.48 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 3.31 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.10 Other | | 0.03343 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679026 -515.41492 -515.41492 -514.373 130.32514 -157.6756 -1515.7685 -515.41492 0 679100 -515.42359 -515.42359 -18.529672 -31.113272 -10.15796 -14.317784 -515.42359 0 679200 -515.42381 -515.42381 8.6483017 8.954135 16.818681 0.17208938 -515.42381 0 679300 -515.42381 -515.42381 0.75240674 0.44522011 0.070114972 1.7418851 -515.42381 0 679369 -515.42381 -515.42381 -0.075334435 -0.060879772 -0.10905478 -0.056068752 -515.42381 0 Loop time of 0.321725 on 1 procs for 343 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 = -515.414924469 -515.423810631 -515.423810631 Force two-norm initial, final = 1.26908 0.000109825 Force max component initial, final = 1.20149 8.64089e-05 Final line search alpha, max atom move = 1 8.64089e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25465 | 0.25465 | 0.25465 | 0.0 | 79.15 Neigh | 0.031478 | 0.031478 | 0.031478 | 0.0 | 9.78 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 3.25 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.11 Other | | 0.02474 | | | 7.69 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: 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 = 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 : 679369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679369 -515.54607 -515.54607 -608.33712 21.356144 -84.007214 -1762.3603 -515.54607 0 679400 -515.5561 -515.5561 -389.21272 -518.04804 -612.47458 -37.11555 -515.5561 0 679500 -515.55724 -515.55724 1.4187889 42.121922 -32.568746 -5.29681 -515.55724 0 679600 -515.55727 -515.55727 -0.46817677 -0.34857892 -0.10049568 -0.95545571 -515.55727 0 679700 -515.55728 -515.55728 -1.5328423 -1.2174577 -1.7870887 -1.5939805 -515.55728 0 679800 -515.55728 -515.55728 0.065742894 0.23475158 0.04247834 -0.080001243 -515.55728 0 679900 -515.55728 -515.55728 0.03901644 -0.016054443 0.041667621 0.09143614 -515.55728 0 679920 -515.55728 -515.55728 0.023769559 0.011410825 0.0022726031 0.057625248 -515.55728 0 Loop time of 0.506561 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546069311 -515.557276198 -515.557276198 Force two-norm initial, final = 1.45267 5.78797e-05 Force max component initial, final = 1.39622 4.56605e-05 Final line search alpha, max atom move = 1 4.56605e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40747 | 0.40747 | 0.40747 | 0.0 | 80.44 Neigh | 0.043032 | 0.043032 | 0.043032 | 0.0 | 8.50 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 3.19 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.03929 | | | 7.76 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 679920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679920 -515.68252 -515.68252 -771.24953 -266.57699 -86.351158 -1960.8205 -515.68252 0 680000 -515.69503 -515.69503 -18.366748 0.41000567 -72.82648 17.316229 -515.69503 0 680100 -515.69512 -515.69512 1.8997679 0.72189825 3.3259281 1.6514773 -515.69512 0 680200 -515.69513 -515.69513 -2.790813 -0.70916799 -3.0640606 -4.5992104 -515.69513 0 680300 -515.69513 -515.69513 -0.015584398 -0.050475009 -0.0051025663 0.0088243797 -515.69513 0 680340 -515.69513 -515.69513 -0.023260793 -0.011798709 -0.026764959 -0.031218712 -515.69513 0 Loop time of 0.391557 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682524479 -515.695127234 -515.695127234 Force two-norm initial, final = 1.62291 3.39186e-05 Force max component initial, final = 1.55247 2.472e-05 Final line search alpha, max atom move = 1 2.472e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30757 | 0.30757 | 0.30757 | 0.0 | 78.55 Neigh | 0.040709 | 0.040709 | 0.040709 | 0.0 | 10.40 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 3.29 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.09 Other | | 0.02998 | | | 7.66 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 680340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680340 -515.82146 -515.82146 -802.88104 -504.62708 -90.006571 -1814.0095 -515.82146 0 680400 -515.83122 -515.83122 29.386277 21.662541 166.12976 -99.633464 -515.83122 0 680500 -515.8315 -515.8315 -1.5296966 5.8841842 -6.8111025 -3.6621714 -515.8315 0 680600 -515.83151 -515.83151 -6.2295522 -3.3882965 -9.4677534 -5.8326066 -515.83151 0 680700 -515.83151 -515.83151 0.96484532 1.0599064 1.0812696 0.75335995 -515.83151 0 680800 -515.83151 -515.83151 0.050774319 0.020391391 0.093414347 0.03851722 -515.83151 0 680854 -515.83151 -515.83151 0.00032681982 -0.00030570612 0.00054898617 0.00073717939 -515.83151 0 Loop time of 0.461978 on 1 procs for 514 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 = -515.82145746 -515.831508127 -515.831508127 Force two-norm initial, final = 1.54482 3.69499e-06 Force max component initial, final = 1.43523 7.29004e-07 Final line search alpha, max atom move = 1 7.29004e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37316 | 0.37316 | 0.37316 | 0.0 | 80.78 Neigh | 0.037731 | 0.037731 | 0.037731 | 0.0 | 8.17 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 3.17 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.03592 | | | 7.78 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 680854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680854 -515.94714 -515.94714 -633.29487 -521.77359 53.388231 -1431.4992 -515.94714 0 680900 -515.9531 -515.9531 -35.458345 -64.279839 -185.12048 143.02528 -515.9531 0 681000 -515.95329 -515.95329 0.72104084 0.49947838 2.2236288 -0.55998468 -515.95329 0 681100 -515.9533 -515.9533 -0.3338747 1.4061015 -0.88489813 -1.5228275 -515.9533 0 681200 -515.9533 -515.9533 2.345271 1.6368347 3.3378226 2.0611555 -515.9533 0 681300 -515.9533 -515.9533 -0.23420145 -0.23356862 -0.22270466 -0.24633107 -515.9533 0 681400 -515.9533 -515.9533 -0.49652291 -0.40206302 -0.37015449 -0.71735122 -515.9533 0 681500 -515.9533 -515.9533 -0.22473201 -0.16134 -0.098987877 -0.41386815 -515.9533 0 681600 -515.9533 -515.9533 -0.016953564 -0.26497714 -0.077238334 0.29135479 -515.9533 0 681700 -515.9533 -515.9533 0.0054112763 0.0048078798 0.030566219 -0.01914027 -515.9533 0 681703 -515.9533 -515.9533 -0.00088660951 0.020461457 -0.010733007 -0.012388278 -515.9533 0 Loop time of 0.788646 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.947136289 -515.953297664 -515.953297664 Force two-norm initial, final = 1.25119 2.13939e-05 Force max component initial, final = 1.1319 1.61731e-05 Final line search alpha, max atom move = 1 1.61731e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67001 | 0.67001 | 0.67001 | 0.0 | 84.96 Neigh | 0.026706 | 0.026706 | 0.026706 | 0.0 | 3.39 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 2.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.06751 | | | 8.56 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 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 : 681703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681703 -516.04345 -516.04345 -423.89465 -505.87439 229.25156 -995.06113 -516.04345 0 681800 -516.04639 -516.04639 -1.003161 4.43198 5.1631593 -12.604622 -516.04639 0 681900 -516.04641 -516.04641 0.47752513 -1.5385839 1.691319 1.2798402 -516.04641 0 682000 -516.04641 -516.04641 -0.253619 -0.59537478 -0.21526489 0.049782672 -516.04641 0 682100 -516.04641 -516.04641 0.072293392 0.066902362 0.056300391 0.093677423 -516.04641 0 682200 -516.04641 -516.04641 -0.00188956 -0.018163557 -0.001921393 0.01441627 -516.04641 0 682224 -516.04641 -516.04641 -0.00069487299 0.0062947037 -0.01288588 0.0045065573 -516.04641 0 Loop time of 0.492734 on 1 procs for 521 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 = -516.0434497 -516.046408769 -516.046408769 Force two-norm initial, final = 0.932302 1.21095e-05 Force max component initial, final = 0.786466 1.01801e-05 Final line search alpha, max atom move = 1 1.01801e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40326 | 0.40326 | 0.40326 | 0.0 | 81.84 Neigh | 0.032945 | 0.032945 | 0.032945 | 0.0 | 6.69 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 3.12 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04057 | | | 8.23 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 682224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682224 -516.10131 -516.10131 -237.61163 -520.01889 374.19525 -567.01126 -516.10131 0 682300 -516.10231 -516.10231 -29.674874 -8.3906612 -68.192016 -12.441945 -516.10231 0 682400 -516.10232 -516.10232 1.0643255 0.88040099 1.9723861 0.34018957 -516.10232 0 682500 -516.10232 -516.10232 -0.050865693 -0.0089118718 -0.13135526 -0.012329947 -516.10232 0 682539 -516.10232 -516.10232 0.0025771892 -0.01125098 0.0089278647 0.010054683 -516.10232 0 Loop time of 0.306442 on 1 procs for 315 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.101312645 -516.102322154 -516.102322154 Force two-norm initial, final = 0.690304 1.60221e-05 Force max component initial, final = 0.448031 8.8906e-06 Final line search alpha, max atom move = 1 8.8906e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2474 | 0.2474 | 0.2474 | 0.0 | 80.73 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 7.73 Comm | 0.0098534 | 0.0098534 | 0.0098534 | 0.0 | 3.22 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.10 Other | | 0.02513 | | | 8.20 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 682539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682539 -516.11927 -516.11927 -77.874582 -533.28135 473.54689 -173.88929 -516.11927 0 682600 -516.11945 -516.11945 5.6575144 4.840932 6.5746371 5.5569741 -516.11945 0 682700 -516.11946 -516.11946 0.0098676411 0.16588031 -0.423846 0.28756861 -516.11946 0 682800 -516.11946 -516.11946 0.0010740963 -0.013828945 0.00092882687 0.016122407 -516.11946 0 682889 -516.11946 -516.11946 0.0031427773 0.0031933032 0.0032334324 0.0030015964 -516.11946 0 Loop time of 0.301048 on 1 procs for 350 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.119268544 -516.119455471 -516.119455471 Force two-norm initial, final = 0.581555 5.41976e-06 Force max component initial, final = 0.421321 2.55382e-06 Final line search alpha, max atom move = 1 2.55382e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25913 | 0.25913 | 0.25913 | 0.0 | 86.08 Neigh | 0.0073256 | 0.0073256 | 0.0073256 | 0.0 | 2.43 Comm | 0.0087862 | 0.0087862 | 0.0087862 | 0.0 | 2.92 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.10 Other | | 0.02544 | | | 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 = 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 : 682889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682889 -516.10214 -516.10214 67.094171 -496.53191 529.10161 168.71281 -516.10214 0 682900 -516.10231 -516.10231 -12.044471 -19.287196 -0.065789385 -16.780428 -516.10231 0 683000 -516.10232 -516.10232 1.0966128 3.4605409 -3.4354718 3.2647694 -516.10232 0 683100 -516.10232 -516.10232 -0.25551826 -0.38782298 -0.27419483 -0.10453697 -516.10232 0 683200 -516.10232 -516.10232 0.029588446 0.11148214 0.099744719 -0.12246152 -516.10232 0 683300 -516.10232 -516.10232 -0.0018353433 0.0069962434 0.0057851117 -0.018287385 -516.10232 0 683400 -516.10232 -516.10232 9.6708669e-07 8.3542668e-07 9.4854943e-07 1.1172839e-06 -516.10232 0 683495 -516.10232 -516.10232 1.4245385e-08 1.8889595e-08 -9.9707229e-09 3.3817282e-08 -516.10232 0 Loop time of 0.500064 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.102138792 -516.102323301 -516.102323301 Force two-norm initial, final = 0.590045 3.58193e-11 Force max component initial, final = 0.418001 2.67159e-11 Final line search alpha, max atom move = 1 2.67159e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43502 | 0.43502 | 0.43502 | 0.0 | 86.99 Neigh | 0.0077379 | 0.0077379 | 0.0077379 | 0.0 | 1.55 Comm | 0.014457 | 0.014457 | 0.014457 | 0.0 | 2.89 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04223 | | | 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 = 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 : 683495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683495 -516.05944 -516.05944 213.00606 -363.62598 548.43876 454.20539 -516.05944 0 683500 -516.05984 -516.05984 -205.90981 -558.25138 237.96796 -297.44602 -516.05984 0 683600 -516.0601 -516.0601 2.5556722 2.1709598 4.7971938 0.69886297 -516.0601 0 683700 -516.06011 -516.06011 0.25523575 1.459598 0.76146953 -1.4553602 -516.06011 0 683800 -516.06011 -516.06011 0.093776295 -1.0332786 1.6505846 -0.33597704 -516.06011 0 683900 -516.06011 -516.06011 -0.29060645 -0.97615888 0.036391415 0.067948113 -516.06011 0 684000 -516.06011 -516.06011 -8.544044e-05 -0.0014698431 0.00115261 6.0911775e-05 -516.06011 0 684038 -516.06011 -516.06011 -3.4802187e-06 6.4712899e-06 -2.6191498e-05 9.279552e-06 -516.06011 0 Loop time of 0.470258 on 1 procs for 543 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.059444903 -516.060105941 -516.060105941 Force two-norm initial, final = 0.641555 2.38796e-08 Force max component initial, final = 0.433294 2.06909e-08 Final line search alpha, max atom move = 1 2.06909e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39512 | 0.39512 | 0.39512 | 0.0 | 84.02 Neigh | 0.021692 | 0.021692 | 0.021692 | 0.0 | 4.61 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 3.01 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.10 Other | | 0.03869 | | | 8.23 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 = 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 : 684038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684038 -516.00385 -516.00385 372.77653 -104.95876 540.18139 683.10697 -516.00385 0 684100 -516.00517 -516.00517 -5.9564373 -17.168835 -11.134426 10.433949 -516.00517 0 684200 -516.0052 -516.0052 -0.5250104 -5.2116467 2.5018085 1.134807 -516.0052 0 684300 -516.0052 -516.0052 0.0026817637 0.049467911 -0.017108656 -0.024313965 -516.0052 0 684325 -516.0052 -516.0052 -0.0023126597 -0.0017456228 0.0053826954 -0.010575052 -516.0052 0 Loop time of 0.275054 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 = -516.003853291 -516.005202456 -516.005202456 Force two-norm initial, final = 0.712411 1.72502e-05 Force max component initial, final = 0.539755 8.35606e-06 Final line search alpha, max atom move = 1 8.35606e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22149 | 0.22149 | 0.22149 | 0.0 | 80.53 Neigh | 0.021633 | 0.021633 | 0.021633 | 0.0 | 7.86 Comm | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 3.26 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.10 Other | | 0.02262 | | | 8.22 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: 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 = 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 : 684325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684325 -515.94941 -515.94941 526.12336 227.05314 505.8464 845.47055 -515.94941 0 684400 -515.95138 -515.95138 -15.645043 9.1166359 -40.968484 -15.083282 -515.95138 0 684500 -515.95142 -515.95142 -0.40380368 1.2693038 -1.7263215 -0.75439341 -515.95142 0 684600 -515.95142 -515.95142 0.11610842 1.271918 -0.47077196 -0.45282079 -515.95142 0 684700 -515.95142 -515.95142 -0.00030597804 -0.00058124873 -0.0028248824 0.002488197 -515.95142 0 684729 -515.95142 -515.95142 3.6146779e-05 0.00010237571 5.7871979e-05 -5.180735e-05 -515.95142 0 Loop time of 0.391925 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.949410099 -515.951424639 -515.951424639 Force two-norm initial, final = 0.822874 6.74667e-07 Force max component initial, final = 0.668195 1.53051e-07 Final line search alpha, max atom move = 1 1.53051e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31601 | 0.31601 | 0.31601 | 0.0 | 80.63 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 7.71 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 3.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.03249 | | | 8.29 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 684729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684729 -515.90701 -515.90701 531.08054 300.00807 422.35604 870.87751 -515.90701 0 684800 -515.90897 -515.90897 26.486857 53.700778 17.064472 8.6953221 -515.90897 0 684900 -515.90904 -515.90904 -7.8090943 0.82085497 -14.335608 -9.9125295 -515.90904 0 685000 -515.90904 -515.90904 0.017642818 -1.5476689 0.7498526 0.85074476 -515.90904 0 685100 -515.90904 -515.90904 -0.0192019 -0.0037033328 0.0016862631 -0.055588629 -515.90904 0 685138 -515.90904 -515.90904 -0.0010528162 0.0016502435 -0.002186222 -0.0026224701 -515.90904 0 Loop time of 0.429484 on 1 procs for 409 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 = -515.907014387 -515.90904018 -515.90904018 Force two-norm initial, final = 0.822754 1.59745e-05 Force max component initial, final = 0.688503 4.25535e-06 Final line search alpha, max atom move = 1 4.25535e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34385 | 0.34385 | 0.34385 | 0.0 | 80.06 Neigh | 0.033289 | 0.033289 | 0.033289 | 0.0 | 7.75 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 3.34 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.03747 | | | 8.72 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 = 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 : 685138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685138 -515.87574 -515.87574 300.88843 -118.01731 287.61749 733.0651 -515.87574 0 685200 -515.87689 -515.87689 -26.812707 31.946734 -124.9422 12.557344 -515.87689 0 685300 -515.87698 -515.87698 9.1351608 7.2260396 14.362979 5.8164638 -515.87698 0 685400 -515.87698 -515.87698 0.45741803 0.75514929 -0.17762686 0.79473165 -515.87698 0 685500 -515.87698 -515.87698 0.12112161 0.32752072 -0.15228516 0.18812927 -515.87698 0 685600 -515.87698 -515.87698 -0.047144571 -0.07735683 -0.024133146 -0.039943739 -515.87698 0 685671 -515.87698 -515.87698 -0.00010383531 1.7067307e-06 6.6210685e-05 -0.00037942335 -515.87698 0 Loop time of 0.535425 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875741786 -515.876982597 -515.876982597 Force two-norm initial, final = 0.643366 5.39879e-07 Force max component initial, final = 0.579749 3.00052e-07 Final line search alpha, max atom move = 1 3.00052e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42557 | 0.42557 | 0.42557 | 0.0 | 79.48 Neigh | 0.048049 | 0.048049 | 0.048049 | 0.0 | 8.97 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04388 | | | 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: 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 = 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 : 685671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685671 -515.85104 -515.85104 232.5108 -173.57494 192.99243 678.11492 -515.85104 0 685700 -515.85181 -515.85181 -76.383696 -102.01196 -72.257885 -54.881239 -515.85181 0 685800 -515.85196 -515.85196 -0.70810353 -2.25335 -2.0094134 2.1384528 -515.85196 0 685900 -515.85197 -515.85197 0.28768298 0.42609348 0.56864587 -0.1316904 -515.85197 0 686000 -515.85197 -515.85197 0.20857641 -0.20613622 0.26738763 0.56447783 -515.85197 0 686100 -515.85197 -515.85197 0.019629261 -0.068606637 0.12443817 0.0030562555 -515.85197 0 686177 -515.85197 -515.85197 -0.0047837231 -0.0044097522 0.002375123 -0.01231654 -515.85197 0 Loop time of 0.496448 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851036513 -515.851966521 -515.851966521 Force two-norm initial, final = 0.582578 1.46382e-05 Force max component initial, final = 0.536403 9.74174e-06 Final line search alpha, max atom move = 1 9.74174e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40285 | 0.40285 | 0.40285 | 0.0 | 81.15 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 7.14 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 3.20 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.11 Other | | 0.04166 | | | 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: 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 = 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 : 686177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686177 -515.83532 -515.83532 244.98002 -40.539599 114.12811 661.35156 -515.83532 0 686200 -515.83589 -515.83589 -52.444046 0.56634565 17.290919 -175.1894 -515.83589 0 686300 -515.83612 -515.83612 2.2166144 1.6123138 6.3195814 -1.2820519 -515.83612 0 686400 -515.83612 -515.83612 0.029030677 -0.22779621 0.36255683 -0.047668597 -515.83612 0 686500 -515.83612 -515.83612 0.0011703111 -0.0025833633 0.0035403303 0.0025539665 -515.83612 0 686600 -515.83612 -515.83612 9.796743e-08 -4.4566744e-07 3.7788733e-07 3.616824e-07 -515.83612 0 686633 -515.83612 -515.83612 4.4393603e-08 9.8051999e-08 7.8466287e-08 -4.3337478e-08 -515.83612 0 Loop time of 0.427147 on 1 procs for 456 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 = -515.835317074 -515.836118749 -515.836118749 Force two-norm initial, final = 0.537166 1.99868e-10 Force max component initial, final = 0.523237 7.75932e-11 Final line search alpha, max atom move = 1 7.75932e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35648 | 0.35648 | 0.35648 | 0.0 | 83.46 Neigh | 0.020105 | 0.020105 | 0.020105 | 0.0 | 4.71 Comm | 0.013285 | 0.013285 | 0.013285 | 0.0 | 3.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.10 Other | | 0.03672 | | | 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: 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 = 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 : 686633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686633 -515.83034 -515.83034 256.39865 95.859426 38.820063 634.51647 -515.83034 0 686700 -515.83092 -515.83092 -23.80469 -34.600096 -12.539582 -24.274393 -515.83092 0 686800 -515.83097 -515.83097 -0.60126076 2.0712792 -7.1160728 3.2410113 -515.83097 0 686900 -515.83097 -515.83097 -0.34226629 -0.43514923 0.41758124 -1.0092309 -515.83097 0 687000 -515.83097 -515.83097 0.034084067 0.036353233 0.028331232 0.037567736 -515.83097 0 687100 -515.83097 -515.83097 0.0014755483 0.0012820586 0.0020069998 0.0011375866 -515.83097 0 687129 -515.83097 -515.83097 -4.7905817e-06 2.3817464e-05 2.3061193e-05 -6.1250402e-05 -515.83097 0 Loop time of 0.525363 on 1 procs for 496 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 = -515.830335442 -515.830972674 -515.830972674 Force two-norm initial, final = 0.511937 1.96419e-07 Force max component initial, final = 0.502106 4.8465e-08 Final line search alpha, max atom move = 1 4.8465e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42077 | 0.42077 | 0.42077 | 0.0 | 80.09 Neigh | 0.043015 | 0.043015 | 0.043015 | 0.0 | 8.19 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 3.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04422 | | | 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: 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 : 687129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687129 -515.83592 -515.83592 249.00338 220.17149 -36.69834 563.53698 -515.83592 0 687200 -515.83638 -515.83638 -17.152787 -28.425222 0.18230481 -23.215445 -515.83638 0 687300 -515.83641 -515.83641 0.82224562 0.23807706 1.44514 0.7835198 -515.83641 0 687400 -515.83641 -515.83641 0.3789623 0.18817648 0.7042054 0.24450501 -515.83641 0 687500 -515.83641 -515.83641 0.077555301 0.28089312 -0.071433943 0.023206726 -515.83641 0 687600 -515.83641 -515.83641 0.026521397 -0.0081559763 0.052906792 0.034813374 -515.83641 0 687700 -515.83641 -515.83641 0.0078921138 -0.0047609013 0.021894319 0.006542924 -515.83641 0 687730 -515.83641 -515.83641 0.015409615 0.029413642 -0.0032055318 0.020020734 -515.83641 0 Loop time of 0.571512 on 1 procs for 601 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 = -515.835919911 -515.836409348 -515.836409348 Force two-norm initial, final = 0.48228 2.86199e-05 Force max component initial, final = 0.446022 2.3283e-05 Final line search alpha, max atom move = 1 2.3283e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47879 | 0.47879 | 0.47879 | 0.0 | 83.78 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 4.39 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.11 Other | | 0.04948 | | | 8.66 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: 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 = 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 : 687730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687730 -515.85015 -515.85015 202.40851 309.64807 -103.43843 401.01588 -515.85015 0 687800 -515.85041 -515.85041 9.9611648 -0.50791408 26.732827 3.6585809 -515.85041 0 687900 -515.85042 -515.85042 -0.94938238 -3.3777109 2.2028536 -1.6732898 -515.85042 0 688000 -515.85042 -515.85042 0.13064282 0.050440182 0.19800634 0.14348195 -515.85042 0 688100 -515.85042 -515.85042 -0.00014757487 0.0026947328 -0.0037763448 0.00063888739 -515.85042 0 688200 -515.85042 -515.85042 -1.5275489e-06 -9.8868756e-05 0.00012167537 -2.7389258e-05 -515.85042 0 688284 -515.85042 -515.85042 2.3787787e-07 2.08861e-07 1.9489622e-07 3.0987639e-07 -515.85042 0 Loop time of 0.53653 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 = -515.850151846 -515.850415952 -515.850415952 Force two-norm initial, final = 0.412892 5.75529e-10 Force max component initial, final = 0.317456 2.45307e-10 Final line search alpha, max atom move = 1 2.45307e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44871 | 0.44871 | 0.44871 | 0.0 | 83.63 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.92 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 3.11 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.04943 | | | 9.21 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 = 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 : 688284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688284 -515.87101 -515.87101 -52.385851 37.76901 -217.90839 22.981826 -515.87101 0 688300 -515.87127 -515.87127 -4.9919269 -5.1833439 -8.4774067 -1.3150303 -515.87127 0 688400 -515.87127 -515.87127 0.88265286 0.94488711 -0.074023833 1.7770953 -515.87127 0 688500 -515.87127 -515.87127 0.094198434 0.083647968 -0.092269646 0.29121698 -515.87127 0 688600 -515.87127 -515.87127 0.028808516 -0.011886405 0.032752548 0.065559405 -515.87127 0 688612 -515.87127 -515.87127 0.012990621 0.065617515 -0.005458794 -0.021186858 -515.87127 0 Loop time of 0.295966 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871013606 -515.87127473 -515.87127473 Force two-norm initial, final = 0.198586 6.71739e-05 Force max component initial, final = 0.172529 5.19493e-05 Final line search alpha, max atom move = 1 5.19493e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25767 | 0.25767 | 0.25767 | 0.0 | 87.06 Neigh | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 0.92 Comm | 0.0086236 | 0.0086236 | 0.0086236 | 0.0 | 2.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.02654 | | | 8.97 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: 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 = 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 : 688612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688612 -515.90154 -515.90154 -356.2819 -353.51158 -338.89373 -376.44039 -515.90154 0 688700 -515.90251 -515.90251 -0.006884197 -9.1801902 17.086724 -7.9271862 -515.90251 0 688800 -515.90252 -515.90252 0.78482572 0.87536491 0.23288126 1.246231 -515.90252 0 688900 -515.90252 -515.90252 0.0095180816 0.060171484 -0.025834504 -0.0057827354 -515.90252 0 689000 -515.90252 -515.90252 8.0550429e-06 -0.0028048526 -0.0030322841 0.0058613018 -515.90252 0 689059 -515.90252 -515.90252 -1.9553182e-06 1.5243488e-05 -2.5160082e-05 4.0506391e-06 -515.90252 0 Loop time of 0.42865 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901542806 -515.902516801 -515.902516801 Force two-norm initial, final = 0.510725 2.36057e-08 Force max component initial, final = 0.298033 1.99152e-08 Final line search alpha, max atom move = 1 1.99152e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35949 | 0.35949 | 0.35949 | 0.0 | 83.86 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 4.01 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.11 Other | | 0.03816 | | | 8.90 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: 19510 ave 19510 max 19510 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 = 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 : 689059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689059 -515.94081 -515.94081 -373.12942 -228.37752 -391.83612 -499.17462 -515.94081 0 689100 -515.9419 -515.9419 -72.867137 -65.441494 -132.63474 -20.525172 -515.9419 0 689200 -515.94194 -515.94194 -0.082061208 -0.031096093 0.27087354 -0.48596107 -515.94194 0 689300 -515.94194 -515.94194 -4.8055799e-05 0.36904855 -0.063659466 -0.30553325 -515.94194 0 689400 -515.94194 -515.94194 0.011519404 -0.019558685 0.07546749 -0.021350594 -515.94194 0 689500 -515.94194 -515.94194 0.00046092489 0.002054033 0.00059985556 -0.0012711139 -515.94194 0 689600 -515.94194 -515.94194 3.9676005e-06 3.688061e-07 -1.0735956e-05 2.2269952e-05 -515.94194 0 689700 -515.94194 -515.94194 1.3217212e-08 1.6197534e-07 7.4407403e-08 -1.9673111e-07 -515.94194 0 689718 -515.94194 -515.94194 4.0409282e-08 2.779561e-07 -4.258117e-07 2.6908344e-07 -515.94194 0 Loop time of 0.626012 on 1 procs for 659 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940814587 -515.941935938 -515.941935938 Force two-norm initial, final = 0.554759 4.58435e-10 Force max component initial, final = 0.395104 3.36976e-10 Final line search alpha, max atom move = 1 3.36976e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52671 | 0.52671 | 0.52671 | 0.0 | 84.14 Neigh | 0.023625 | 0.023625 | 0.023625 | 0.0 | 3.77 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 3.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.05557 | | | 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: 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 = 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 : 689718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689718 -515.97807 -515.97807 -264.47417 57.110153 -414.93239 -435.60027 -515.97807 0 689800 -515.97877 -515.97877 1.6720748 -11.255507 1.4158112 14.85592 -515.97877 0 689900 -515.97877 -515.97877 -0.179717 0.35823046 -0.36482915 -0.53255232 -515.97877 0 690000 -515.97877 -515.97877 0.14693165 0.14509548 -0.27319403 0.5688935 -515.97877 0 690100 -515.97877 -515.97877 0.017861554 0.016448676 0.019286798 0.017849187 -515.97877 0 690200 -515.97877 -515.97877 0.00016928219 0.00016325049 0.00015470327 0.00018989282 -515.97877 0 690251 -515.97877 -515.97877 3.0487039e-06 -1.312942e-05 -9.221088e-06 3.149662e-05 -515.97877 0 Loop time of 0.599014 on 1 procs for 533 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 = -515.97806886 -515.978769157 -515.978769157 Force two-norm initial, final = 0.492528 5.93394e-08 Force max component initial, final = 0.344698 2.4923e-08 Final line search alpha, max atom move = 1 2.4923e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48052 | 0.48052 | 0.48052 | 0.0 | 80.22 Neigh | 0.034909 | 0.034909 | 0.034909 | 0.0 | 5.83 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 2.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.06763 | | | 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 = 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 : 690251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690251 -516.00093 -516.00093 -125.93257 275.15219 -407.86035 -245.08955 -516.00093 0 690300 -516.00117 -516.00117 -5.2364191 -2.3263349 -13.374866 -0.0080557723 -516.00117 0 690400 -516.00118 -516.00118 -2.2945312 -3.7146915 -3.2131539 0.044251969 -516.00118 0 690500 -516.00118 -516.00118 -0.16812844 -0.85354707 0.46223556 -0.11307382 -516.00118 0 690600 -516.00118 -516.00118 0.076475578 0.12331246 0.039592034 0.066522239 -516.00118 0 690624 -516.00118 -516.00118 0.00097913742 0.0067273055 -0.0043904068 0.00060051356 -516.00118 0 Loop time of 0.371533 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.0009347 -516.001177125 -516.001177125 Force two-norm initial, final = 0.439548 8.15096e-06 Force max component initial, final = 0.322698 5.32136e-06 Final line search alpha, max atom move = 1 5.32136e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30872 | 0.30872 | 0.30872 | 0.0 | 83.09 Neigh | 0.018321 | 0.018321 | 0.018321 | 0.0 | 4.93 Comm | 0.011448 | 0.011448 | 0.011448 | 0.0 | 3.08 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.11 Other | | 0.03253 | | | 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 = 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 : 690624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690624 -515.99969 -515.99969 18.617273 399.3984 -367.01 23.463417 -515.99969 0 690700 -515.99975 -515.99975 -0.1634882 -0.18333718 -0.036462481 -0.27066494 -515.99975 0 690800 -515.99975 -515.99975 0.00011598987 0.00010701598 8.6570243e-05 0.00015438338 -515.99975 0 690830 -515.99975 -515.99975 -0.00088754154 -0.0017967298 -0.0009679078 0.00010201298 -515.99975 0 Loop time of 0.190595 on 1 procs for 206 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 = -515.99969111 -515.999751022 -515.999751022 Force two-norm initial, final = 0.429574 1.6414e-06 Force max component initial, final = 0.315982 1.42121e-06 Final line search alpha, max atom move = 1 1.42121e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16669 | 0.16669 | 0.16669 | 0.0 | 87.46 Neigh | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.56 Comm | 0.0054467 | 0.0054467 | 0.0054467 | 0.0 | 2.86 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.11 Other | | 0.01714 | | | 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: 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 : 690830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690830 -515.96833 -515.96833 164.14329 451.20637 -293.49259 334.71608 -515.96833 0 690900 -515.96875 -515.96875 8.6738969 0.50408767 3.1926115 22.324991 -515.96875 0 691000 -515.96875 -515.96875 0.46705096 0.60714251 1.6026088 -0.80859845 -515.96875 0 691100 -515.96875 -515.96875 0.55200313 0.54957762 -0.063845654 1.1702774 -515.96875 0 691200 -515.96875 -515.96875 -0.20144371 -0.27705186 -0.20697423 -0.12030505 -515.96875 0 691256 -515.96875 -515.96875 0.0021883397 -0.036170141 0.041031617 0.0017035433 -515.96875 0 Loop time of 0.451003 on 1 procs for 426 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 = -515.968331104 -515.968752226 -515.968752226 Force two-norm initial, final = 0.509159 4.3738e-05 Force max component initial, final = 0.356973 3.2471e-05 Final line search alpha, max atom move = 1 3.2471e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37149 | 0.37149 | 0.37149 | 0.0 | 82.37 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 4.38 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 2.88 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.04621 | | | 10.25 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 = 46 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691256 -515.90573 -515.90573 305.31568 465.15811 -182.80941 633.59834 -515.90573 0 691300 -515.90715 -515.90715 32.928298 35.331531 10.730755 52.722609 -515.90715 0 691400 -515.90723 -515.90723 -9.3734931 -19.036388 -12.079082 2.9949907 -515.90723 0 691500 -515.90723 -515.90723 -0.70647518 0.64817587 -0.80243228 -1.9651691 -515.90723 0 691600 -515.90723 -515.90723 -0.46300182 0.060346706 -0.26843103 -1.1809211 -515.90723 0 691700 -515.90723 -515.90723 0.022909721 0.015726129 0.11268797 -0.059684932 -515.90723 0 691800 -515.90723 -515.90723 0.0038673992 0.030807462 -0.0078813058 -0.011323959 -515.90723 0 691900 -515.90723 -515.90723 0.057921054 0.18863497 -0.085028776 0.070156972 -515.90723 0 691998 -515.90723 -515.90723 0.016778057 0.018500325 0.015825335 0.01600851 -515.90723 0 Loop time of 0.965419 on 1 procs for 742 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 = -515.905731884 -515.907229638 -515.907229638 Force two-norm initial, final = 0.662111 2.41987e-05 Force max component initial, final = 0.501317 1.46387e-05 Final line search alpha, max atom move = 1 1.46387e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82047 | 0.82047 | 0.82047 | 0.0 | 84.99 Neigh | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.44 Comm | 0.045584 | 0.045584 | 0.045584 | 0.0 | 4.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.08 Other | | 0.07485 | | | 7.75 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: 19494 ave 19494 max 19494 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 = 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 : 691998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691998 -515.81645 -515.81645 411.02505 446.23849 -66.40108 853.23774 -515.81645 0 692000 -515.81663 -515.81663 14.102636 36.162747 202.28356 -196.1384 -515.81663 0 692100 -515.81967 -515.81967 16.232871 -19.063139 52.008004 15.753747 -515.81967 0 692200 -515.81971 -515.81971 0.17988712 1.2379735 -0.29845694 -0.39985519 -515.81971 0 692300 -515.81972 -515.81972 2.5992572 1.7833653 2.8011196 3.2132867 -515.81972 0 692400 -515.81972 -515.81972 0.046236451 0.048448768 0.031632195 0.05862839 -515.81972 0 692414 -515.81972 -515.81972 0.045192245 0.041400653 0.048816518 0.045359565 -515.81972 0 Loop time of 0.494457 on 1 procs for 416 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 = -515.816453339 -515.81971536 -515.81971536 Force two-norm initial, final = 0.805816 6.30629e-05 Force max component initial, final = 0.675232 3.86475e-05 Final line search alpha, max atom move = 1 3.86475e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3739 | 0.3739 | 0.3739 | 0.0 | 75.62 Neigh | 0.06751 | 0.06751 | 0.06751 | 0.0 | 13.65 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.03742 | | | 7.57 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 = 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 : 692414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692414 -515.70941 -515.70941 498.53135 410.68144 51.669862 1033.2428 -515.70941 0 692500 -515.71452 -515.71452 -19.84504 -31.936228 22.117356 -49.716248 -515.71452 0 692600 -515.71453 -515.71453 3.7279548 6.9087813 2.3358553 1.9392278 -515.71453 0 692700 -515.71453 -515.71453 -2.4813944 -2.309549 -3.5097346 -1.6248995 -515.71453 0 692800 -515.71453 -515.71453 -1.8330543 0.34688248 -3.5267033 -2.319342 -515.71453 0 692900 -515.71453 -515.71453 -0.24080582 -0.1597025 -0.29199266 -0.2707223 -515.71453 0 693000 -515.71453 -515.71453 0.0057564669 -0.0088190884 0.028687228 -0.0025987385 -515.71453 0 693100 -515.71453 -515.71453 -0.00050441308 0.0031102889 -0.0035539881 -0.0010695401 -515.71453 0 693129 -515.71453 -515.71453 0.0045829595 0.0065190728 0.0013917642 0.0058380415 -515.71453 0 Loop time of 0.827989 on 1 procs for 715 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 = -515.709408042 -515.714532165 -515.714532165 Force two-norm initial, final = 0.938559 9.29761e-06 Force max component initial, final = 0.817954 5.16261e-06 Final line search alpha, max atom move = 1 5.16261e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69572 | 0.69572 | 0.69572 | 0.0 | 84.03 Neigh | 0.028805 | 0.028805 | 0.028805 | 0.0 | 3.48 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 3.04 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07731 | | | 9.34 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: 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 : 693129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693129 -515.59261 -515.59261 466.16313 212.38386 70.762695 1115.3428 -515.59261 0 693200 -515.59878 -515.59878 -11.45912 -0.46069107 -30.552437 -3.3642312 -515.59878 0 693300 -515.59885 -515.59885 0.44645278 -1.5320614 2.8058836 0.065536104 -515.59885 0 693400 -515.59886 -515.59886 -0.025519281 0.68079265 -1.1377283 0.38037779 -515.59886 0 693500 -515.59886 -515.59886 -0.074701849 -0.2299347 -0.017164753 0.022993908 -515.59886 0 693582 -515.59886 -515.59886 0.034777838 0.017494376 0.050900017 0.035939122 -515.59886 0 Loop time of 0.559937 on 1 procs for 453 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592609733 -515.598857204 -515.598857204 Force two-norm initial, final = 0.9681 5.4211e-05 Force max component initial, final = 0.883308 4.03265e-05 Final line search alpha, max atom move = 1 4.03265e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43472 | 0.43472 | 0.43472 | 0.0 | 77.64 Neigh | 0.056357 | 0.056357 | 0.056357 | 0.0 | 10.06 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.35 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04947 | | | 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: 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 = 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 : 693582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693582 -515.46911 -515.46911 362.84602 -78.222902 42.875307 1123.8857 -515.46911 0 693600 -515.47486 -515.47486 380.6535 198.58341 499.48611 443.89099 -515.47486 0 693700 -515.47562 -515.47562 -4.4590523 -4.8340515 -4.2874557 -4.2556498 -515.47562 0 693800 -515.47563 -515.47563 -5.5704877 -4.4855717 -7.3866885 -4.839203 -515.47563 0 693900 -515.47563 -515.47563 0.31709664 0.41302567 0.57759437 -0.039330124 -515.47563 0 694000 -515.47563 -515.47563 -0.0095564791 -0.0092234548 -0.010686257 -0.0087597249 -515.47563 0 694100 -515.47563 -515.47563 4.2976584e-07 -5.3525744e-06 9.1533599e-06 -2.5114879e-06 -515.47563 0 694142 -515.47563 -515.47563 6.0118447e-08 -1.6375437e-06 -1.7873749e-06 3.605274e-06 -515.47563 0 Loop time of 0.655685 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469111245 -515.475627579 -515.475627579 Force two-norm initial, final = 0.96246 4.61682e-09 Force max component initial, final = 0.890454 2.85623e-09 Final line search alpha, max atom move = 1 2.85623e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 81.14 Neigh | 0.040545 | 0.040545 | 0.040545 | 0.0 | 6.18 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.06094 | | | 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: 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 = 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 : 694142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694142 -515.34152 -515.34152 336.62051 -218.19675 81.592342 1146.4659 -515.34152 0 694200 -515.34822 -515.34822 -19.655472 -20.299731 60.330277 -98.996962 -515.34822 0 694300 -515.34836 -515.34836 9.7689895 2.2983943 18.918293 8.0902808 -515.34836 0 694400 -515.34837 -515.34837 0.6532954 -0.13642852 4.6244442 -2.5281295 -515.34837 0 694500 -515.34837 -515.34837 -1.0728239 1.767505 -3.7741191 -1.2118576 -515.34837 0 694600 -515.34837 -515.34837 -0.012756611 -0.037261835 0.0043369944 -0.0053449933 -515.34837 0 694700 -515.34837 -515.34837 -0.0010332526 0.00026076962 -0.0019834107 -0.0013771168 -515.34837 0 694721 -515.34837 -515.34837 0.00090172961 0.00087262853 0.001649606 0.00018295432 -515.34837 0 Loop time of 0.708805 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.341522111 -515.348366618 -515.348366618 Force two-norm initial, final = 0.994782 2.78537e-06 Force max component initial, final = 0.908703 1.3079e-06 Final line search alpha, max atom move = 1 1.3079e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56239 | 0.56239 | 0.56239 | 0.0 | 79.34 Neigh | 0.058162 | 0.058162 | 0.058162 | 0.0 | 8.21 Comm | 0.023183 | 0.023183 | 0.023183 | 0.0 | 3.27 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.06417 | | | 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: 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 = 108 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 : 694721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694721 -515.21683 -515.21683 372.91474 -208.1543 152.92834 1173.9702 -515.21683 0 694800 -515.2237 -515.2237 -47.689635 -105.28627 -45.025595 7.2429595 -515.2237 0 694900 -515.22389 -515.22389 -9.2975845 -7.6798971 -4.3718001 -15.841056 -515.22389 0 695000 -515.2239 -515.2239 -0.28798368 0.083259771 -1.3106792 0.36346839 -515.2239 0 695072 -515.2239 -515.2239 -0.056159016 -0.066085129 -0.042603059 -0.05978886 -515.2239 0 Loop time of 0.435863 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.216828661 -515.223896052 -515.223896052 Force two-norm initial, final = 1.01783 9.5687e-05 Force max component initial, final = 0.930891 5.24363e-05 Final line search alpha, max atom move = 1 5.24363e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32686 | 0.32686 | 0.32686 | 0.0 | 74.99 Neigh | 0.056916 | 0.056916 | 0.056916 | 0.0 | 13.06 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 3.53 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.0362 | | | 8.31 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: 19510 ave 19510 max 19510 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 = 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 : 695072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695072 -515.23788 -515.23788 -71.456654 -16.929938 9.3600429 -206.80007 -515.23788 0 695100 -515.23798 -515.23798 -12.425224 -12.620386 -36.398139 11.742853 -515.23798 0 695200 -515.23799 -515.23799 -4.2227841 -3.4246185 -5.9176777 -3.3260561 -515.23799 0 695300 -515.238 -515.238 0.11944731 -0.45514747 -0.41241784 1.2259072 -515.238 0 695400 -515.238 -515.238 -0.27117121 -0.45380331 -0.25934654 -0.10036376 -515.238 0 695486 -515.238 -515.238 -0.012893212 0.01267358 -0.032524377 -0.01882884 -515.238 0 Loop time of 0.471204 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237879751 -515.237995312 -515.237995312 Force two-norm initial, final = 0.168627 5.19442e-05 Force max component initial, final = 0.164058 2.58001e-05 Final line search alpha, max atom move = 1 2.58001e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38628 | 0.38628 | 0.38628 | 0.0 | 81.98 Neigh | 0.027103 | 0.027103 | 0.027103 | 0.0 | 5.75 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 3.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.04253 | | | 9.03 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: 19510 ave 19510 max 19510 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 : 695486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695486 -515.1159 -515.1159 349.01452 -170.59374 97.802808 1119.8345 -515.1159 0 695500 -515.12077 -515.12077 369.9779 321.8165 509.84176 278.27545 -515.12077 0 695600 -515.1221 -515.1221 -1.4908261 4.5694382 -8.803436 -0.23848041 -515.1221 0 695700 -515.12211 -515.12211 -2.2009425 0.94677104 -0.70275486 -6.8468438 -515.12211 0 695800 -515.12211 -515.12211 -0.12860313 -0.8474804 0.85481363 -0.39314263 -515.12211 0 695900 -515.12211 -515.12211 0.68168203 0.32601332 0.16254316 1.5564896 -515.12211 0 696000 -515.12211 -515.12211 -0.0093681863 -0.0042067429 -0.0047723319 -0.019125484 -515.12211 0 696091 -515.12211 -515.12211 0.0042987322 0.0055006318 0.0021840266 0.0052115381 -515.12211 0 Loop time of 0.619238 on 1 procs for 605 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 = -515.11589513 -515.122113633 -515.122113633 Force two-norm initial, final = 0.960281 9.22071e-06 Force max component initial, final = 0.888319 4.366e-06 Final line search alpha, max atom move = 1 4.366e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50813 | 0.50813 | 0.50813 | 0.0 | 82.06 Neigh | 0.037262 | 0.037262 | 0.037262 | 0.0 | 6.02 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.13 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.11 Other | | 0.05368 | | | 8.67 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 = 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 : 696091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696091 -515.01311 -515.01311 380.36732 -61.380165 112.39793 1090.0842 -515.01311 0 696100 -515.01715 -515.01715 -321.18492 -1.0124691 -679.19845 -283.34384 -515.01715 0 696200 -515.01881 -515.01881 13.56823 37.838936 -1.504017 4.3697701 -515.01881 0 696300 -515.01889 -515.01889 -0.69827526 -1.1616207 -0.019559671 -0.91364538 -515.01889 0 696400 -515.01889 -515.01889 -1.1376354 -0.76075607 -1.6141925 -1.0379578 -515.01889 0 696500 -515.01889 -515.01889 0.39494693 0.44036871 0.4266502 0.31782187 -515.01889 0 696600 -515.01889 -515.01889 0.0043409179 0.0011020485 -0.043484961 0.055405666 -515.01889 0 696700 -515.01889 -515.01889 7.7191048e-05 0.00078896453 -0.00020047943 -0.00035691196 -515.01889 0 696800 -515.01889 -515.01889 1.048489e-06 -4.1851926e-05 -2.0383294e-05 6.5380688e-05 -515.01889 0 696877 -515.01889 -515.01889 -7.0307703e-08 1.4374967e-07 -3.5740741e-07 2.7346261e-09 -515.01889 0 Loop time of 0.802474 on 1 procs for 786 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013107486 -515.018891552 -515.018891552 Force two-norm initial, final = 0.922918 3.14605e-10 Force max component initial, final = 0.865108 2.83768e-10 Final line search alpha, max atom move = 1 2.83768e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66322 | 0.66322 | 0.66322 | 0.0 | 82.65 Neigh | 0.042661 | 0.042661 | 0.042661 | 0.0 | 5.32 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 3.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.07064 | | | 8.80 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: 19510 ave 19510 max 19510 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 = 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 : 696877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696877 -514.9285 -514.9285 447.06804 122.44123 147.55154 1071.2114 -514.9285 0 696900 -514.93283 -514.93283 -278.9211 -261.98933 -320.45629 -254.31768 -514.93283 0 697000 -514.93396 -514.93396 -2.9222923 -5.1628032 -4.3398706 0.73579683 -514.93396 0 697100 -514.93397 -514.93397 -0.58597155 -1.5481478 -0.39394177 0.18417495 -514.93397 0 697200 -514.93397 -514.93397 -0.1067528 -0.30794911 0.093337034 -0.10564633 -514.93397 0 697300 -514.93397 -514.93397 -0.028135004 -0.0076593918 0.17330672 -0.25005234 -514.93397 0 697313 -514.93397 -514.93397 -0.14324483 -0.13058536 -0.070835718 -0.2283134 -514.93397 0 Loop time of 0.436043 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.92849946 -514.933971113 -514.933971113 Force two-norm initial, final = 0.908056 0.000244797 Force max component initial, final = 0.850549 0.000181289 Final line search alpha, max atom move = 1 0.000181289 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 76.93 Neigh | 0.050493 | 0.050493 | 0.050493 | 0.0 | 11.58 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 3.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.0346 | | | 7.93 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 697313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697313 -514.86751 -514.86751 504.76991 327.95123 147.16729 1039.1912 -514.86751 0 697400 -514.87242 -514.87242 -21.361145 -6.3305772 -37.613081 -20.139777 -514.87242 0 697500 -514.87248 -514.87248 -0.26114917 -0.35564031 -0.21948121 -0.20832599 -514.87248 0 697600 -514.87248 -514.87248 0.59319418 0.65624072 0.4938589 0.62948293 -514.87248 0 697658 -514.87248 -514.87248 -0.076321208 -0.060923052 -0.046447126 -0.12159345 -514.87248 0 Loop time of 0.323249 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867509427 -514.872482958 -514.872482958 Force two-norm initial, final = 0.907711 0.000115628 Force max component initial, final = 0.825591 9.6608e-05 Final line search alpha, max atom move = 1 9.6608e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25279 | 0.25279 | 0.25279 | 0.0 | 78.20 Neigh | 0.034202 | 0.034202 | 0.034202 | 0.0 | 10.58 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.10 Other | | 0.02519 | | | 7.79 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: 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 = 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 : 697658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697658 -514.83138 -514.83138 421.08815 285.92454 86.482787 890.85714 -514.83138 0 697700 -514.83436 -514.83436 -106.43271 -75.79318 -127.65168 -115.85326 -514.83436 0 697800 -514.83467 -514.83467 -13.552523 -8.4725456 -6.5582439 -25.626778 -514.83467 0 697900 -514.83468 -514.83468 -0.44234093 -1.0646136 0.093320277 -0.35572941 -514.83468 0 698000 -514.83468 -514.83468 -0.08383976 -0.078586905 -0.077770882 -0.095161494 -514.83468 0 698100 -514.83468 -514.83468 -0.0014800784 -0.0047402663 5.005254e-05 0.00024997857 -514.83468 0 698196 -514.83468 -514.83468 0.00031288859 0.00089103261 0.00012512366 -7.7490495e-05 -514.83468 0 Loop time of 0.501274 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.831382026 -514.834682883 -514.834682883 Force two-norm initial, final = 0.769979 7.4317e-07 Force max component initial, final = 0.708181 7.08626e-07 Final line search alpha, max atom move = 1 7.08626e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39749 | 0.39749 | 0.39749 | 0.0 | 79.30 Neigh | 0.047393 | 0.047393 | 0.047393 | 0.0 | 9.45 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 3.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.03933 | | | 7.85 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: 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 = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698196 -514.81126 -514.81126 212.00133 6.1259503 17.87775 612.00028 -514.81126 0 698200 -514.81146 -514.81146 -304.31883 -590.33308 -594.5757 271.9523 -514.81146 0 698300 -514.81258 -514.81258 -3.8792193 23.023323 -19.579319 -15.081662 -514.81258 0 698400 -514.81259 -514.81259 -4.9063436 -5.7786019 -9.5922981 0.65186919 -514.81259 0 698500 -514.81259 -514.81259 0.085753146 0.095523389 0.076302436 0.085433613 -514.81259 0 698527 -514.81259 -514.81259 -0.012998373 0.021698629 -0.065597788 0.0049040399 -514.81259 0 Loop time of 0.314395 on 1 procs for 331 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 = -514.811260442 -514.812591537 -514.812591537 Force two-norm initial, final = 0.499302 5.60579e-05 Force max component initial, final = 0.48675 5.21886e-05 Final line search alpha, max atom move = 1 5.21886e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24523 | 0.24523 | 0.24523 | 0.0 | 78.00 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 10.85 Comm | 0.01034 | 0.01034 | 0.01034 | 0.0 | 3.29 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.10 Other | | 0.02432 | | | 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: 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 = 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 : 698527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698527 -514.8011 -514.8011 120.84451 2.3246023 0.93420863 359.27472 -514.8011 0 698600 -514.8015 -514.8015 14.073152 -13.977259 57.694325 -1.49761 -514.8015 0 698700 -514.80151 -514.80151 -0.32199081 -0.72651743 -0.6510746 0.4116196 -514.80151 0 698800 -514.80151 -514.80151 -0.18030456 -0.35184369 -0.10770117 -0.081368805 -514.80151 0 698900 -514.80151 -514.80151 0.070046338 0.059366803 0.18797535 -0.037203134 -514.80151 0 698935 -514.80151 -514.80151 0.00050822311 0.00048303269 0.00053214832 0.00050948831 -514.80151 0 Loop time of 0.362386 on 1 procs for 408 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 = -514.801103204 -514.801511598 -514.801511598 Force two-norm initial, final = 0.29201 9.4571e-07 Force max component initial, final = 0.285827 4.2343e-07 Final line search alpha, max atom move = 1 4.2343e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30306 | 0.30306 | 0.30306 | 0.0 | 83.63 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 4.89 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 3.06 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.10 Other | | 0.03005 | | | 8.29 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 = 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 : 698935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698935 -514.80011 -514.80011 16.945999 10.938668 -8.0251831 47.924513 -514.80011 0 699000 -514.80012 -514.80012 -1.7707014 -4.3724371 -0.61638505 -0.32328199 -514.80012 0 699100 -514.80012 -514.80012 -0.45998857 0.46516111 0.020139681 -1.8652665 -514.80012 0 699200 -514.80012 -514.80012 1.1448342 0.79215408 1.1282313 1.5141171 -514.80012 0 699300 -514.80012 -514.80012 -0.31748094 -0.19175912 -0.48579583 -0.27488786 -514.80012 0 699355 -514.80012 -514.80012 0.086271807 0.09016333 0.093486984 0.075165107 -514.80012 0 Loop time of 0.36339 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.800109345 -514.800117202 -514.800117202 Force two-norm initial, final = 0.0406252 0.00011991 Force max component initial, final = 0.0381328 7.43882e-05 Final line search alpha, max atom move = 1 7.43882e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31975 | 0.31975 | 0.31975 | 0.0 | 87.99 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.43 Comm | 0.010202 | 0.010202 | 0.010202 | 0.0 | 2.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.03141 | | | 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: 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 : 699355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699355 -514.80762 -514.80762 -86.791841 14.699625 -18.452892 -256.62225 -514.80762 0 699400 -514.80779 -514.80779 -2.4842939 -1.9085081 -6.827212 1.2828385 -514.80779 0 699500 -514.80781 -514.80781 -0.39085356 -0.28880371 -0.80410365 -0.079653312 -514.80781 0 699600 -514.80781 -514.80781 0.0065855478 -0.020739295 0.025022453 0.015473485 -514.80781 0 699700 -514.80781 -514.80781 -0.015675841 -0.015015442 -0.019021072 -0.012991011 -514.80781 0 699734 -514.80781 -514.80781 -0.00036387794 -0.00022584287 -0.0011261334 0.00026034245 -514.80781 0 Loop time of 0.337512 on 1 procs for 379 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.807616296 -514.807807764 -514.807807764 Force two-norm initial, final = 0.209023 2.19947e-06 Force max component initial, final = 0.204195 8.95974e-07 Final line search alpha, max atom move = 1 8.95974e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28225 | 0.28225 | 0.28225 | 0.0 | 83.63 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 5.11 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 3.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.10 Other | | 0.02747 | | | 8.14 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: 19518 ave 19518 max 19518 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 = 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 : 699734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699734 -514.82397 -514.82397 -172.33383 21.414458 -30.318114 -508.09783 -514.82397 0 699800 -514.82478 -514.82478 6.9847186 0.32729549 16.707286 3.9195741 -514.82478 0 699900 -514.82482 -514.82482 0.027461753 0.20017791 0.13126573 -0.24905838 -514.82482 0 700000 -514.82482 -514.82482 0.34458346 0.71860291 0.015335211 0.29981226 -514.82482 0 700100 -514.82482 -514.82482 -0.066766058 -0.048086678 -0.088403739 -0.063807756 -514.82482 0 700200 -514.82482 -514.82482 -0.00048488833 -0.00045117603 -0.0002774323 -0.00072605665 -514.82482 0 700300 -514.82482 -514.82482 -5.0673354e-08 -2.9407779e-06 -3.0958033e-06 5.8845611e-06 -514.82482 0 700400 -514.82482 -514.82482 3.7721616e-08 6.4104124e-08 -7.9979106e-09 5.7058635e-08 -514.82482 0 700404 -514.82482 -514.82482 4.8669591e-08 4.9826782e-08 3.6301278e-08 5.9880714e-08 -514.82482 0 Loop time of 0.649764 on 1 procs for 670 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 = -514.823966461 -514.824820609 -514.824820609 Force two-norm initial, final = 0.414387 7.84158e-11 Force max component initial, final = 0.404253 4.76444e-11 Final line search alpha, max atom move = 1 4.76444e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54431 | 0.54431 | 0.54431 | 0.0 | 83.77 Neigh | 0.030145 | 0.030145 | 0.030145 | 0.0 | 4.64 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 3.00 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.055 | | | 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: 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 : 700404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700404 -514.85102 -514.85102 -318.71944 -110.33912 -67.785068 -778.03412 -514.85102 0 700500 -514.85339 -514.85339 -188.04267 -301.46115 -255.30194 -7.3649038 -514.85339 0 700600 -514.85343 -514.85343 2.2503397 1.4031117 2.803553 2.5443544 -514.85343 0 700700 -514.85343 -514.85343 0.72809931 0.70367963 -0.71644836 2.1970667 -514.85343 0 700800 -514.85343 -514.85343 -0.22794544 0.069579013 -0.096523227 -0.65689212 -514.85343 0 700900 -514.85343 -514.85343 -0.33238048 0.25486768 -0.26071413 -0.99129498 -514.85343 0 701000 -514.85343 -514.85343 0.00069414345 0.044222579 -0.0008931507 -0.041246998 -514.85343 0 701061 -514.85343 -514.85343 -0.00026970278 0.00063035354 -0.0033209996 0.0018815377 -514.85343 0 Loop time of 0.586435 on 1 procs for 657 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 = -514.851024723 -514.853431659 -514.853431659 Force two-norm initial, final = 0.64364 4.12362e-06 Force max component initial, final = 0.618883 2.6405e-06 Final line search alpha, max atom move = 1 2.6405e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49052 | 0.49052 | 0.49052 | 0.0 | 83.64 Neigh | 0.028392 | 0.028392 | 0.028392 | 0.0 | 4.84 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 3.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.04904 | | | 8.36 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 = 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 : 701061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701061 -514.89729 -514.89729 -540.83559 -379.39729 -145.31949 -1097.79 -514.89729 0 701100 -514.90175 -514.90175 36.203699 222.18403 -91.207829 -22.365105 -514.90175 0 701200 -514.90265 -514.90265 2.5880162 55.791414 -57.830087 9.8027216 -514.90265 0 701300 -514.90268 -514.90268 -4.0359882 -10.344508 -5.9140831 4.1506268 -514.90268 0 701400 -514.90268 -514.90268 0.021439206 0.04527063 0.034391935 -0.015344948 -514.90268 0 701500 -514.90268 -514.90268 -0.00078454604 0.00015252991 0.00057849247 -0.0030846605 -514.90268 0 701505 -514.90268 -514.90268 0.030298998 0.019568285 0.035115069 0.036213639 -514.90268 0 Loop time of 0.423 on 1 procs for 444 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 = -514.897291374 -514.9026828 -514.9026828 Force two-norm initial, final = 0.956336 4.31608e-05 Force max component initial, final = 0.872857 2.87918e-05 Final line search alpha, max atom move = 1 2.87918e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33019 | 0.33019 | 0.33019 | 0.0 | 78.06 Neigh | 0.045313 | 0.045313 | 0.045313 | 0.0 | 10.71 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.28 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.09 Other | | 0.03313 | | | 7.83 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 = 111 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 : 701505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701505 -514.97053 -514.97053 -574.77304 -277.21222 -187.63076 -1259.4761 -514.97053 0 701600 -514.97733 -514.97733 43.096688 10.881792 33.869596 84.538677 -514.97733 0 701700 -514.97742 -514.97742 10.540531 10.987631 1.6033122 19.03065 -514.97742 0 701800 -514.97743 -514.97743 2.5508458 3.767075 0.24382236 3.6416399 -514.97743 0 701900 -514.97743 -514.97743 -0.040586768 -0.28286918 -0.70998837 0.87109725 -514.97743 0 702000 -514.97743 -514.97743 -0.00023308121 -0.0002759532 1.2734403e-05 -0.00043602484 -514.97743 0 702087 -514.97743 -514.97743 -9.0940945e-07 1.0623604e-05 -1.4313656e-05 9.618235e-07 -514.97743 0 Loop time of 0.523948 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970526472 -514.977428303 -514.977428303 Force two-norm initial, final = 1.06944 1.52194e-08 Force max component initial, final = 1.00072 1.13653e-08 Final line search alpha, max atom move = 1 1.13653e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4276 | 0.4276 | 0.4276 | 0.0 | 81.61 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 7.34 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.11 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04097 | | | 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: 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 = 97 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 : 702087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702087 -515.06672 -515.06672 -527.1109 -76.653982 -169.79637 -1334.8824 -515.06672 0 702100 -515.07168 -515.07168 -96.557523 -527.84082 305.79684 -67.628593 -515.07168 0 702200 -515.07402 -515.07402 -5.4623543 3.5806924 -36.648159 16.680404 -515.07402 0 702300 -515.07402 -515.07402 7.629433 7.1047399 7.8067746 7.9767845 -515.07402 0 702400 -515.07402 -515.07402 -0.047922838 -0.095609073 -0.10599397 0.057834534 -515.07402 0 702500 -515.07402 -515.07402 -0.00070616108 0.0070178435 -0.0023522203 -0.0067841064 -515.07402 0 702521 -515.07402 -515.07402 0.00081817377 -0.00087142541 0.0035779628 -0.00025201607 -515.07402 0 Loop time of 0.393369 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.066723017 -515.074023749 -515.074023749 Force two-norm initial, final = 1.11113 4.65335e-06 Force max component initial, final = 1.05988 2.83928e-06 Final line search alpha, max atom move = 1 2.83928e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32452 | 0.32452 | 0.32452 | 0.0 | 82.50 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 6.31 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 3.05 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.11 Other | | 0.03151 | | | 8.01 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 = 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 : 702521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702521 -515.179 -515.179 -488.53625 61.791167 -134.2351 -1393.1648 -515.179 0 702600 -515.18655 -515.18655 141.85321 63.542727 148.86612 213.15079 -515.18655 0 702700 -515.18664 -515.18664 0.95634653 4.6709403 -1.3866533 -0.41524736 -515.18664 0 702800 -515.18665 -515.18665 -0.27437773 -0.6228623 -0.2907548 0.090483907 -515.18665 0 702900 -515.18665 -515.18665 -0.010021993 -0.010516008 -0.006554977 -0.012994995 -515.18665 0 702978 -515.18665 -515.18665 -0.0034356353 -0.0054845869 -0.0040948681 -0.00072745102 -515.18665 0 Loop time of 0.449154 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 = -515.179002133 -515.186648736 -515.186648736 Force two-norm initial, final = 1.15854 7.22689e-06 Force max component initial, final = 1.10547 4.34893e-06 Final line search alpha, max atom move = 1 4.34893e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35107 | 0.35107 | 0.35107 | 0.0 | 78.16 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 10.39 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 3.28 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.03616 | | | 8.05 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 = 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 : 702978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702978 -515.30158 -515.30158 -485.06923 126.34423 -133.9781 -1447.5738 -515.30158 0 703000 -515.30867 -515.30867 -36.419699 -79.50402 -150.8299 121.07482 -515.30867 0 703100 -515.30962 -515.30962 -17.39822 33.022838 -52.073886 -33.143611 -515.30962 0 703200 -515.30967 -515.30967 -18.349914 11.785602 -43.878899 -22.956445 -515.30967 0 703300 -515.30968 -515.30968 -0.57956482 -0.50129525 -0.5403804 -0.6970188 -515.30968 0 703400 -515.30968 -515.30968 -0.0052831281 -0.038669995 -0.0003662452 0.023186856 -515.30968 0 703498 -515.30968 -515.30968 -0.0057658834 -0.012386008 -0.010072341 0.0051606992 -515.30968 0 Loop time of 0.520667 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 = -515.301576782 -515.309675827 -515.309675827 Force two-norm initial, final = 1.20936 1.3676e-05 Force max component initial, final = 1.14801 9.8159e-06 Final line search alpha, max atom move = 1 9.8159e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39724 | 0.39724 | 0.39724 | 0.0 | 76.29 Neigh | 0.065508 | 0.065508 | 0.065508 | 0.0 | 12.58 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 3.38 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.03971 | | | 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: 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 = 161 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 : 703498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703498 -515.42887 -515.42887 -488.84417 136.03302 -121.2265 -1481.339 -515.42887 0 703500 -515.42929 -515.42929 -197.88054 -337.25576 -308.42269 52.036841 -515.42929 0 703600 -515.43735 -515.43735 -66.645378 -85.994823 -67.083098 -46.858214 -515.43735 0 703700 -515.43736 -515.43736 -0.29544163 -5.1302474 -8.9843991 13.228322 -515.43736 0 703800 -515.43736 -515.43736 0.13295765 0.53713646 0.079184486 -0.21744799 -515.43736 0 703900 -515.43736 -515.43736 0.045710493 0.018206791 0.054819933 0.064104755 -515.43736 0 703994 -515.43736 -515.43736 0.00010346194 0.00018013288 -0.00016664675 0.00029689968 -515.43736 0 Loop time of 0.494416 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 = -515.428868152 -515.437364476 -515.437364476 Force two-norm initial, final = 1.23856 6.54082e-07 Force max component initial, final = 1.1742 2.35368e-07 Final line search alpha, max atom move = 1 2.35368e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41114 | 0.41114 | 0.41114 | 0.0 | 83.16 Neigh | 0.025084 | 0.025084 | 0.025084 | 0.0 | 5.07 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.11 Other | | 0.04219 | | | 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: 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 = 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 : 703994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703994 -515.55693 -515.55693 -633.03442 -37.180304 -106.718 -1755.2049 -515.55693 0 704000 -515.56319 -515.56319 159.14785 147.02199 257.84329 72.578266 -515.56319 0 704100 -515.56811 -515.56811 -12.862119 8.6364753 -12.934113 -34.288719 -515.56811 0 704200 -515.56813 -515.56813 1.7221962 2.3422591 1.3650036 1.459326 -515.56813 0 704300 -515.56813 -515.56813 0.56065948 0.73588 -0.22631889 1.1724173 -515.56813 0 704400 -515.56813 -515.56813 -1.651597 -1.8701272 -1.7210074 -1.3636562 -515.56813 0 704500 -515.56813 -515.56813 0.19855663 0.094313883 0.29344232 0.2079137 -515.56813 0 704600 -515.56813 -515.56813 0.095468087 0.048117837 0.15173142 0.086555 -515.56813 0 704700 -515.56813 -515.56813 0.17626102 0.13826113 0.20524435 0.18527758 -515.56813 0 704765 -515.56813 -515.56813 -0.0066943059 -0.020099075 0.0063038529 -0.0062876956 -515.56813 0 Loop time of 0.773497 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556927739 -515.568134711 -515.568134711 Force two-norm initial, final = 1.44793 1.82302e-05 Force max component initial, final = 1.39058 1.59104e-05 Final line search alpha, max atom move = 1 1.59104e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63503 | 0.63503 | 0.63503 | 0.0 | 82.10 Neigh | 0.048722 | 0.048722 | 0.048722 | 0.0 | 6.30 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 3.09 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.11 Other | | 0.06487 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704765 -515.69169 -515.69169 -769.5793 -277.62912 -97.996577 -1933.1122 -515.69169 0 704800 -515.70298 -515.70298 271.08379 121.18754 278.12274 413.94109 -515.70298 0 704900 -515.70389 -515.70389 15.743996 5.7267018 37.758668 3.7466183 -515.70389 0 705000 -515.70391 -515.70391 -1.4608004 0.4472381 -7.4047413 2.5751021 -515.70391 0 705100 -515.70391 -515.70391 1.3343667 -1.8051776 0.21876212 5.5895157 -515.70391 0 705200 -515.70391 -515.70391 0.91877566 1.206717 0.14479509 1.4048149 -515.70391 0 705300 -515.70391 -515.70391 -0.12967053 -0.160038 -0.16662314 -0.062350448 -515.70391 0 705400 -515.70391 -515.70391 0.0030416276 0.043887911 0.095935753 -0.13069878 -515.70391 0 705500 -515.70391 -515.70391 -3.4103586e-05 -0.00017663498 0.00014315799 -6.8833767e-05 -515.70391 0 705542 -515.70391 -515.70391 -0.00036291839 -0.00030959654 -0.00041950075 -0.00035965787 -515.70391 0 Loop time of 0.798955 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691693708 -515.703912714 -515.703912714 Force two-norm initial, final = 1.60186 5.0237e-07 Force max component initial, final = 1.53053 3.31907e-07 Final line search alpha, max atom move = 1 3.31907e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65485 | 0.65485 | 0.65485 | 0.0 | 81.96 Neigh | 0.048419 | 0.048419 | 0.048419 | 0.0 | 6.06 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 3.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.06967 | | | 8.72 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705542 -515.82628 -515.82628 -744.11845 -428.78235 -61.011353 -1742.5616 -515.82628 0 705600 -515.83515 -515.83515 31.134709 13.112536 49.680037 30.611553 -515.83515 0 705700 -515.83551 -515.83551 3.6171196 4.4065367 5.0387124 1.4061097 -515.83551 0 705800 -515.83551 -515.83551 3.110893 1.4182844 2.1957846 5.7186102 -515.83551 0 705900 -515.83551 -515.83551 -0.61400447 -0.76374602 0.53379227 -1.6120597 -515.83551 0 706000 -515.83551 -515.83551 2.7612188 3.6384328 1.8456745 2.799549 -515.83551 0 706100 -515.83551 -515.83551 0.0099846977 0.008644971 0.00010272982 0.021206392 -515.83551 0 706117 -515.83551 -515.83551 -0.0014250109 0.0029792689 -0.0010012049 -0.0062530968 -515.83551 0 Loop time of 0.580195 on 1 procs for 575 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 = -515.826276299 -515.835513679 -515.835513679 Force two-norm initial, final = 1.47181 1.46839e-05 Force max component initial, final = 1.37871 4.94775e-06 Final line search alpha, max atom move = 1 4.94775e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47214 | 0.47214 | 0.47214 | 0.0 | 81.38 Neigh | 0.039511 | 0.039511 | 0.039511 | 0.0 | 6.81 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 3.17 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.10 Other | | 0.04949 | | | 8.53 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 706117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706117 -515.94479 -515.94479 -613.89522 -503.71266 40.675597 -1378.6486 -515.94479 0 706200 -515.95041 -515.95041 48.709504 4.3801183 90.816339 50.932055 -515.95041 0 706300 -515.95049 -515.95049 2.9683797 -3.3875337 4.6675404 7.6251324 -515.95049 0 706400 -515.95049 -515.95049 1.1052063 -0.15141359 1.5143896 1.952643 -515.95049 0 706500 -515.95049 -515.95049 -0.10099598 -0.35205829 -0.049805909 0.098876271 -515.95049 0 706600 -515.95049 -515.95049 0.021084603 0.028146845 0.024400769 0.010706194 -515.95049 0 706625 -515.95049 -515.95049 0.0020639519 0.0018494828 -0.00050980929 0.0048521822 -515.95049 0 Loop time of 0.573878 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944785652 -515.950493622 -515.950493622 Force two-norm initial, final = 1.20463 4.13828e-06 Force max component initial, final = 1.09016 3.837e-06 Final line search alpha, max atom move = 1 3.837e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.445 | 0.445 | 0.445 | 0.0 | 77.54 Neigh | 0.061634 | 0.061634 | 0.061634 | 0.0 | 10.74 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.04733 | | | 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706625 -516.03374 -516.03374 -421.52079 -512.25348 197.92279 -950.2317 -516.03374 0 706700 -516.03637 -516.03637 -13.532749 -25.104 1.8131934 -17.30744 -516.03637 0 706800 -516.03643 -516.03643 0.17501051 -0.14282592 0.023335967 0.64452149 -516.03643 0 706900 -516.03643 -516.03643 -0.21001001 -0.24799276 -0.16048181 -0.22155547 -516.03643 0 707000 -516.03643 -516.03643 -0.0030562108 -0.0020121179 -0.00023304541 -0.006923469 -516.03643 0 707041 -516.03643 -516.03643 -0.0011514288 -0.0010238333 -0.0010280947 -0.0014023583 -516.03643 0 Loop time of 0.402191 on 1 procs for 416 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033735254 -516.036430494 -516.036430494 Force two-norm initial, final = 0.897086 1.5996e-06 Force max component initial, final = 0.751076 1.10849e-06 Final line search alpha, max atom move = 1 1.10849e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32475 | 0.32475 | 0.32475 | 0.0 | 80.75 Neigh | 0.031208 | 0.031208 | 0.031208 | 0.0 | 7.76 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.18 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.0329 | | | 8.18 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: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 707041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707041 -516.08472 -516.08472 -236.80934 -526.824 339.84327 -523.44729 -516.08472 0 707100 -516.08555 -516.08555 -1.3399289 0.27224574 -2.8538027 -1.4382297 -516.08555 0 707200 -516.08558 -516.08558 -1.5731333 1.3479439 -2.3698054 -3.6975382 -516.08558 0 707300 -516.08558 -516.08558 0.81849513 1.0805751 0.99310613 0.38180419 -516.08558 0 707400 -516.08558 -516.08558 0.035012507 0.030566296 0.32107826 -0.24660704 -516.08558 0 707500 -516.08558 -516.08558 0.0025306976 0.00077219144 0.0048476426 0.0019722587 -516.08558 0 707518 -516.08558 -516.08558 0.0043042539 0.0088642035 0.00097465923 0.003073899 -516.08558 0 Loop time of 0.459237 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.084716173 -516.085578386 -516.085578386 Force two-norm initial, final = 0.657934 7.52143e-06 Force max component initial, final = 0.4163 7.00495e-06 Final line search alpha, max atom move = 1 7.00495e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39289 | 0.39289 | 0.39289 | 0.0 | 85.55 Neigh | 0.012093 | 0.012093 | 0.012093 | 0.0 | 2.63 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.95 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.04012 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 707518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707518 -516.09665 -516.09665 -74.588384 -533.18356 440.60238 -131.18397 -516.09665 0 707600 -516.09679 -516.09679 -1.5142652 -2.1669052 0.11873578 -2.4946262 -516.09679 0 707700 -516.09679 -516.09679 -1.0923265 -1.6417515 -1.4069476 -0.22828035 -516.09679 0 707800 -516.09679 -516.09679 -1.1091202 -1.2492826 -1.618488 -0.4595901 -516.09679 0 707900 -516.09679 -516.09679 0.19029016 2.2058446 -0.91978012 -0.71519402 -516.09679 0 708000 -516.09679 -516.09679 0.0016019061 -0.00045198159 0.0021173995 0.0031403003 -516.09679 0 708015 -516.09679 -516.09679 0.0037238479 -0.012981278 -0.012889925 0.037042747 -516.09679 0 Loop time of 0.436372 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 = -516.096651041 -516.096792809 -516.096792809 Force two-norm initial, final = 0.557132 3.27065e-05 Force max component initial, final = 0.421267 2.92672e-05 Final line search alpha, max atom move = 1 2.92672e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37759 | 0.37759 | 0.37759 | 0.0 | 86.53 Neigh | 0.0077734 | 0.0077734 | 0.0077734 | 0.0 | 1.78 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 2.91 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.11 Other | | 0.03776 | | | 8.65 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 : 708015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708015 -516.07468 -516.07468 73.801838 -487.19577 498.95994 209.64134 -516.07468 0 708100 -516.07491 -516.07491 1.2211588 1.6386671 0.85789353 1.1669157 -516.07491 0 708200 -516.07491 -516.07491 0.51344332 0.76915604 0.2464449 0.52472902 -516.07491 0 708214 -516.07491 -516.07491 0.010111677 -0.0019794619 -0.0009363366 0.033250829 -516.07491 0 Loop time of 0.183215 on 1 procs for 199 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 = -516.07468338 -516.074906488 -516.074906488 Force two-norm initial, final = 0.577734 3.53871e-05 Force max component initial, final = 0.39421 2.62696e-05 Final line search alpha, max atom move = 1 2.62696e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.154 | 0.154 | 0.154 | 0.0 | 84.06 Neigh | 0.0078287 | 0.0078287 | 0.0078287 | 0.0 | 4.27 Comm | 0.0055406 | 0.0055406 | 0.0055406 | 0.0 | 3.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.09 Other | | 0.01563 | | | 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 = 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 : 708214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708214 -516.02857 -516.02857 223.26546 -344.57889 521.8526 492.52266 -516.02857 0 708300 -516.02932 -516.02932 -2.4065939 13.619536 -18.375129 -2.464189 -516.02932 0 708400 -516.02933 -516.02933 -0.90513951 0.82649031 -1.3091574 -2.2327514 -516.02933 0 708500 -516.02933 -516.02933 -0.01330322 -0.011129798 -0.0039970741 -0.024782789 -516.02933 0 708600 -516.02933 -516.02933 -0.00037885721 -0.00092623395 -0.00088541975 0.00067508207 -516.02933 0 708633 -516.02933 -516.02933 0.00062313364 0.00056453135 0.00067785571 0.00062701387 -516.02933 0 Loop time of 0.383182 on 1 procs for 419 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.028566636 -516.029327095 -516.029327095 Force two-norm initial, final = 0.640507 8.56224e-07 Force max component initial, final = 0.412314 5.35541e-07 Final line search alpha, max atom move = 1 5.35541e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31793 | 0.31793 | 0.31793 | 0.0 | 82.97 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 5.41 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.09 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.03218 | | | 8.40 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: 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 = 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 : 708633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708633 -515.97107 -515.97107 384.48674 -81.182668 517.16097 717.48193 -515.97107 0 708700 -515.97254 -515.97254 -1.6648771 0.65895387 1.5886772 -7.2422623 -515.97254 0 708800 -515.97256 -515.97256 1.9026714 0.38526061 6.510704 -1.1879504 -515.97256 0 708900 -515.97256 -515.97256 -0.10738098 0.31780743 -0.68574522 0.045794855 -515.97256 0 708977 -515.97256 -515.97256 0.058341137 -0.026537705 0.033304704 0.16825641 -515.97256 0 Loop time of 0.335661 on 1 procs for 344 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971072121 -515.972558061 -515.972558061 Force two-norm initial, final = 0.722643 0.000158972 Force max component initial, final = 0.566955 0.00013296 Final line search alpha, max atom move = 1 0.00013296 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27906 | 0.27906 | 0.27906 | 0.0 | 83.14 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 4.91 Comm | 0.010361 | 0.010361 | 0.010361 | 0.0 | 3.09 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.10 Other | | 0.02935 | | | 8.74 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: 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 = 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 : 708977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708977 -515.91602 -515.91602 527.61717 229.41589 483.4276 870.00802 -515.91602 0 709000 -515.91785 -515.91785 -93.22271 -39.450361 -121.84613 -118.37164 -515.91785 0 709100 -515.91815 -515.91815 -4.3183966 -7.3892817 -5.7413066 0.17539852 -515.91815 0 709200 -515.91815 -515.91815 2.3402846 2.6059499 0.82139642 3.5935075 -515.91815 0 709300 -515.91815 -515.91815 -0.057415943 -0.0039791075 -0.082467961 -0.085800759 -515.91815 0 709400 -515.91815 -515.91815 0.041796425 0.013367415 0.072870226 0.039151635 -515.91815 0 709489 -515.91815 -515.91815 -0.12467869 -0.14849834 -0.11848897 -0.10704876 -515.91815 0 Loop time of 0.521901 on 1 procs for 512 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916024695 -515.918154372 -515.918154372 Force two-norm initial, final = 0.831823 0.000179653 Force max component initial, final = 0.687644 0.000117406 Final line search alpha, max atom move = 1 0.000117406 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42108 | 0.42108 | 0.42108 | 0.0 | 80.68 Neigh | 0.037872 | 0.037872 | 0.037872 | 0.0 | 7.26 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.32 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04504 | | | 8.63 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 = 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 : 709489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709489 -515.87327 -515.87327 507.65459 248.38646 396.09437 878.48295 -515.87327 0 709500 -515.87474 -515.87474 61.09046 72.430069 53.230337 57.610975 -515.87474 0 709600 -515.87531 -515.87531 17.174993 -7.4933241 17.875836 41.142467 -515.87531 0 709700 -515.87532 -515.87532 0.21726573 0.32230527 0.70449673 -0.37500481 -515.87532 0 709800 -515.87532 -515.87532 0.21884254 0.15390282 -0.13807181 0.64069659 -515.87532 0 709893 -515.87532 -515.87532 -0.043191003 -0.017386396 -0.055412678 -0.056773935 -515.87532 0 Loop time of 0.376954 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873267907 -515.875317117 -515.875317117 Force two-norm initial, final = 0.808567 9.11762e-05 Force max component initial, final = 0.694578 4.48911e-05 Final line search alpha, max atom move = 1 4.48911e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30781 | 0.30781 | 0.30781 | 0.0 | 81.66 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 6.75 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 3.18 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03126 | | | 8.29 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 = 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 : 709893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709893 -515.84171 -515.84171 314.32445 -92.429628 275.32495 760.07803 -515.84171 0 709900 -515.8424 -515.8424 38.878184 81.947001 52.404998 -17.717446 -515.8424 0 710000 -515.84304 -515.84304 4.2532879 3.1271793 3.3016263 6.3310582 -515.84304 0 710100 -515.84304 -515.84304 -0.28335573 -0.68540955 -0.17342732 0.0087696809 -515.84304 0 710200 -515.84304 -515.84304 0.08472803 -0.073641972 0.16942416 0.1584019 -515.84304 0 710300 -515.84304 -515.84304 0.10693026 0.10136832 0.11116483 0.10825764 -515.84304 0 710400 -515.84304 -515.84304 0.00018650498 0.00023492206 0.00019156079 0.00013303208 -515.84304 0 710416 -515.84304 -515.84304 -1.5445523e-05 -1.8616949e-05 -2.1038673e-05 -6.6809485e-06 -515.84304 0 Loop time of 0.553436 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841708412 -515.843044205 -515.843044205 Force two-norm initial, final = 0.657609 3.52865e-08 Force max component initial, final = 0.601162 1.66435e-08 Final line search alpha, max atom move = 1 1.66435e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45326 | 0.45326 | 0.45326 | 0.0 | 81.90 Neigh | 0.034544 | 0.034544 | 0.034544 | 0.0 | 6.24 Comm | 0.017217 | 0.017217 | 0.017217 | 0.0 | 3.11 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.04769 | | | 8.62 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: 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 = 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 : 710416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710416 -515.81773 -515.81773 240.64376 -161.82542 185.46124 698.29546 -515.81773 0 710500 -515.81871 -515.81871 -10.402409 -14.55618 4.5310242 -21.18207 -515.81871 0 710600 -515.81873 -515.81873 -3.805187 -3.4120154 -6.2127655 -1.79078 -515.81873 0 710700 -515.81874 -515.81874 -0.33449566 -0.27447511 -0.36686336 -0.36214851 -515.81874 0 710800 -515.81874 -515.81874 0.52719332 0.34858177 0.53923883 0.69375935 -515.81874 0 710900 -515.81874 -515.81874 -0.0038785305 -0.0073378619 0.015037993 -0.019335722 -515.81874 0 711000 -515.81874 -515.81874 -0.0010095309 0.00056810234 -0.0013212934 -0.0022754016 -515.81874 0 711013 -515.81874 -515.81874 0.00056129932 0.0016813753 0.00070431042 -0.00070178773 -515.81874 0 Loop time of 0.563868 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817734924 -515.818735259 -515.818735259 Force two-norm initial, final = 0.594096 1.71705e-06 Force max component initial, final = 0.55242 1.3305e-06 Final line search alpha, max atom move = 1 1.3305e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47395 | 0.47395 | 0.47395 | 0.0 | 84.05 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 4.15 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 3.03 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.12 Other | | 0.04863 | | | 8.62 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: 19510 ave 19510 max 19510 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 : 711013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711013 -515.80329 -515.80329 251.30292 -31.981296 111.57093 674.31913 -515.80329 0 711100 -515.8041 -515.8041 -2.9640385 -6.0364226 -4.2599291 1.4042361 -515.8041 0 711200 -515.80411 -515.80411 0.52889348 -0.37620652 0.38191528 1.5809717 -515.80411 0 711300 -515.80411 -515.80411 -0.41318628 -1.4029488 -0.58450245 0.74789237 -515.80411 0 711400 -515.80411 -515.80411 -0.13390633 -0.079026197 0.30211007 -0.62480286 -515.80411 0 711469 -515.80411 -515.80411 -0.0076116809 -0.008515516 -0.010259744 -0.0040597828 -515.80411 0 Loop time of 0.446462 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.803290792 -515.80411034 -515.80411034 Force two-norm initial, final = 0.546659 1.3333e-05 Force max component initial, final = 0.533557 8.12002e-06 Final line search alpha, max atom move = 1 8.12002e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3734 | 0.3734 | 0.3734 | 0.0 | 83.64 Neigh | 0.019344 | 0.019344 | 0.019344 | 0.0 | 4.33 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 3.07 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.12 Other | | 0.03937 | | | 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: 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 = 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 : 711469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711469 -515.79984 -515.79984 254.54195 98.89987 38.610292 626.11569 -515.79984 0 711500 -515.80036 -515.80036 53.539654 -12.586866 126.62898 46.576844 -515.80036 0 711600 -515.80046 -515.80046 10.033262 8.4075138 8.1166552 13.575618 -515.80046 0 711700 -515.80046 -515.80046 -1.249535 -3.2581535 0.65564278 -1.1460942 -515.80046 0 711800 -515.80046 -515.80046 0.32348049 -0.37610318 0.7241662 0.62237846 -515.80046 0 711900 -515.80046 -515.80046 0.063210353 -0.037435938 -0.24563888 0.47270588 -515.80046 0 712000 -515.80046 -515.80046 0.096754197 0.1378281 0.087866805 0.064567684 -515.80046 0 712100 -515.80046 -515.80046 0.013947283 -0.039603197 0.0087594654 0.072685582 -515.80046 0 712143 -515.80046 -515.80046 -0.0006304956 -0.039472405 -0.04803978 0.085620698 -515.80046 0 Loop time of 0.661738 on 1 procs for 674 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799844091 -515.800461908 -515.800461908 Force two-norm initial, final = 0.505708 8.9333e-05 Force max component initial, final = 0.495511 6.77562e-05 Final line search alpha, max atom move = 1 6.77562e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55977 | 0.55977 | 0.55977 | 0.0 | 84.59 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.33 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 3.03 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.05896 | | | 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: 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 = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712143 -515.807 -515.807 237.36508 220.23813 -30.594708 522.45184 -515.807 0 712200 -515.80738 -515.80738 -2.8833532 2.893051 -20.165801 8.6226909 -515.80738 0 712300 -515.80743 -515.80743 -0.85457443 -1.4647771 -0.28882744 -0.81011871 -515.80743 0 712400 -515.80743 -515.80743 -1.5078089 -0.0038218394 -2.2082822 -2.3113227 -515.80743 0 712500 -515.80743 -515.80743 -1.0073759 -1.0175472 -0.27902625 -1.7255543 -515.80743 0 712600 -515.80743 -515.80743 -0.0057217004 -0.009093212 -0.018356449 0.01028456 -515.80743 0 712670 -515.80743 -515.80743 0.004510227 -0.004018794 0.018130013 -0.00058053779 -515.80743 0 Loop time of 0.54546 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806997869 -515.80742747 -515.80742747 Force two-norm initial, final = 0.45187 1.47624e-05 Force max component initial, final = 0.413552 1.43553e-05 Final line search alpha, max atom move = 1 1.43553e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4626 | 0.4626 | 0.4626 | 0.0 | 84.81 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 2.85 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.11 Other | | 0.05017 | | | 9.20 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: 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 = 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 : 712670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712670 -515.82251 -515.82251 157.79478 275.03651 -108.41642 306.76425 -515.82251 0 712700 -515.82266 -515.82266 31.336655 54.355261 60.103564 -20.448861 -515.82266 0 712800 -515.82268 -515.82268 -1.3367172 -3.5269782 -0.39206197 -0.091111531 -515.82268 0 712900 -515.82268 -515.82268 -0.00016989514 -0.0048510869 -0.0016555179 0.0059969193 -515.82268 0 713000 -515.82268 -515.82268 0.00024273791 0.00028302259 -0.0008547765 0.0012999677 -515.82268 0 713100 -515.82268 -515.82268 4.6195301e-06 1.0568659e-05 -8.6012082e-07 4.1500521e-06 -515.82268 0 713128 -515.82268 -515.82268 8.2383309e-08 -1.7920857e-07 1.6985347e-07 2.5650503e-07 -515.82268 0 Loop time of 0.473017 on 1 procs for 458 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 = -515.82250967 -515.822684498 -515.822684498 Force two-norm initial, final = 0.341644 4.778e-10 Force max component initial, final = 0.242871 2.03079e-10 Final line search alpha, max atom move = 1 2.03079e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39912 | 0.39912 | 0.39912 | 0.0 | 84.38 Neigh | 0.01543 | 0.01543 | 0.01543 | 0.0 | 3.26 Comm | 0.014624 | 0.014624 | 0.014624 | 0.0 | 3.09 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04318 | | | 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: 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 = 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 : 713128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713128 -515.84472 -515.84472 -81.994322 17.474367 -214.13948 -49.317854 -515.84472 0 713200 -515.84503 -515.84503 -3.41055 -2.597145 -5.4858365 -2.1486684 -515.84503 0 713300 -515.84503 -515.84503 -0.012251956 -0.13778724 0.14989685 -0.048865481 -515.84503 0 713400 -515.84503 -515.84503 0.0036898308 -0.0095993498 0.022031743 -0.0013629013 -515.84503 0 713500 -515.84503 -515.84503 0.0016310476 0.0014403384 0.0016004436 0.0018523608 -515.84503 0 713524 -515.84503 -515.84503 0.0010204732 0.00044914566 0.0018358083 0.00077646566 -515.84503 0 Loop time of 0.360412 on 1 procs for 396 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 = -515.844716659 -515.845025512 -515.845025512 Force two-norm initial, final = 0.199608 1.83279e-06 Force max component initial, final = 0.169556 1.4536e-06 Final line search alpha, max atom move = 1 1.4536e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31092 | 0.31092 | 0.31092 | 0.0 | 86.27 Neigh | 0.0052788 | 0.0052788 | 0.0052788 | 0.0 | 1.46 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 2.94 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.11 Other | | 0.03317 | | | 9.20 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 = 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 : 713524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713524 -515.87641 -515.87641 -337.39726 -314.61451 -321.7735 -375.80376 -515.87641 0 713600 -515.87736 -515.87736 -4.6039477 -7.2375889 0.78800972 -7.3622639 -515.87736 0 713700 -515.87737 -515.87737 0.017884779 0.51394437 -2.7565435 2.2962535 -515.87737 0 713800 -515.87737 -515.87737 0.62009677 0.065666801 1.0864997 0.70812377 -515.87737 0 713900 -515.87737 -515.87737 0.0085419769 0.00042402969 0.0070990712 0.01810283 -515.87737 0 713970 -515.87737 -515.87737 -0.00041733608 -0.00028497465 -0.0011673548 0.0002003212 -515.87737 0 Loop time of 0.400731 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.8764071 -515.877370632 -515.877370632 Force two-norm initial, final = 0.48688 1.09892e-06 Force max component initial, final = 0.297543 9.24066e-07 Final line search alpha, max atom move = 1 9.24066e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33629 | 0.33629 | 0.33629 | 0.0 | 83.92 Neigh | 0.016927 | 0.016927 | 0.016927 | 0.0 | 4.22 Comm | 0.012294 | 0.012294 | 0.012294 | 0.0 | 3.07 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.11 Other | | 0.03472 | | | 8.67 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713970 -515.91688 -515.91688 -360.53391 -222.32364 -372.56401 -486.71409 -515.91688 0 714000 -515.91793 -515.91793 8.5540312 12.526178 10.744993 2.3909228 -515.91793 0 714100 -515.91801 -515.91801 -0.066370069 2.8426166 1.9227451 -4.9644719 -515.91801 0 714200 -515.91801 -515.91801 -1.4458405 -0.50290892 -1.8146008 -2.0200119 -515.91801 0 714300 -515.91801 -515.91801 -0.12774414 0.57988206 0.16149794 -1.1246124 -515.91801 0 714400 -515.91801 -515.91801 -0.055214221 -0.12458365 -0.14937618 0.10831717 -515.91801 0 714500 -515.91801 -515.91801 -0.086652761 -0.055081892 -0.091788742 -0.11308765 -515.91801 0 714600 -515.91801 -515.91801 -0.012093378 0.01653991 -0.030609525 -0.022210519 -515.91801 0 714700 -515.91801 -515.91801 0.00033159753 0.000154698 0.00079770907 4.2385514e-05 -515.91801 0 714800 -515.91801 -515.91801 1.7400692e-07 -7.0089455e-06 -4.5471211e-06 1.2078087e-05 -515.91801 0 714861 -515.91801 -515.91801 -2.9432887e-08 -4.850975e-08 1.2845599e-08 -5.2634509e-08 -515.91801 0 Loop time of 0.873056 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916877205 -515.918006272 -515.918006272 Force two-norm initial, final = 0.538156 1.01925e-10 Force max component initial, final = 0.385266 4.16588e-11 Final line search alpha, max atom move = 1 4.16588e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7469 | 0.7469 | 0.7469 | 0.0 | 85.55 Neigh | 0.018701 | 0.018701 | 0.018701 | 0.0 | 2.14 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.99 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.03 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.11 Other | | 0.08009 | | | 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 = 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 : 714861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714861 -515.95615 -515.95615 -256.81038 53.765572 -386.96401 -437.2327 -515.95615 0 714900 -515.95687 -515.95687 -10.963525 -2.2393411 -20.850977 -9.8002559 -515.95687 0 715000 -515.95689 -515.95689 -3.1763852 -4.6856715 1.6834656 -6.5269498 -515.95689 0 715100 -515.9569 -515.9569 -2.7770612 -4.5569367 -0.069991582 -3.7042553 -515.9569 0 715200 -515.9569 -515.9569 -0.86390905 -0.16916969 -1.2677357 -1.1548218 -515.9569 0 715300 -515.9569 -515.9569 0.029309895 -0.3105009 0.071723495 0.32670709 -515.9569 0 715400 -515.9569 -515.9569 0.0039802935 0.0052983106 0.0041131776 0.0025293923 -515.9569 0 715500 -515.9569 -515.9569 -3.259163e-06 -9.7155164e-06 2.3162689e-06 -2.3782414e-06 -515.9569 0 715519 -515.9569 -515.9569 -1.5464379e-06 -7.4035633e-06 4.3128362e-06 -1.5485866e-06 -515.9569 0 Loop time of 0.682328 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956150116 -515.956897783 -515.956897783 Force two-norm initial, final = 0.479768 7.78172e-09 Force max component initial, final = 0.346011 5.85752e-09 Final line search alpha, max atom move = 1 5.85752e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56619 | 0.56619 | 0.56619 | 0.0 | 82.98 Neigh | 0.031345 | 0.031345 | 0.031345 | 0.0 | 4.59 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 3.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06254 | | | 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: 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 = 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 : 715519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715519 -515.98201 -515.98201 -124.93657 269.24707 -378.21818 -265.8386 -515.98201 0 715600 -515.98228 -515.98228 -11.913583 -12.293919 -24.719884 1.2730547 -515.98228 0 715700 -515.98229 -515.98229 -0.20205319 -0.0065064743 -0.17995095 -0.41970214 -515.98229 0 715800 -515.98229 -515.98229 0.11861695 -0.41362118 0.09850151 0.6709705 -515.98229 0 715900 -515.98229 -515.98229 0.040570443 0.038053629 0.051623392 0.032034307 -515.98229 0 716000 -515.98229 -515.98229 -9.1360558e-05 -0.0001125864 6.9981869e-05 -0.00023147714 -515.98229 0 716100 -515.98229 -515.98229 -4.2749533e-07 -1.1803375e-06 -1.058804e-06 9.5665552e-07 -515.98229 0 716200 -515.98229 -515.98229 3.7579946e-08 6.6982112e-08 -4.7267648e-08 9.3025374e-08 -515.98229 0 716210 -515.98229 -515.98229 8.2241461e-09 1.484533e-08 -1.1564399e-08 2.1391508e-08 -515.98229 0 Loop time of 0.686588 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.982006299 -515.982285272 -515.982285272 Force two-norm initial, final = 0.429012 2.67507e-11 Force max component initial, final = 0.299261 1.6926e-11 Final line search alpha, max atom move = 1 1.6926e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 84.45 Neigh | 0.022788 | 0.022788 | 0.022788 | 0.0 | 3.32 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 3.04 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.11 Other | | 0.06216 | | | 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 = 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 : 716210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716210 -515.98463 -515.98463 20.192588 397.47972 -334.65502 -2.2469357 -515.98463 0 716300 -515.98468 -515.98468 0.00065062994 -0.0064113035 0.0016363272 0.0067268661 -515.98468 0 716400 -515.98468 -515.98468 0.00037096684 0.00037366045 0.00044407293 0.00029516713 -515.98468 0 716500 -515.98468 -515.98468 -2.8234921e-07 1.8451303e-06 3.0332989e-07 -2.9955079e-06 -515.98468 0 716572 -515.98468 -515.98468 6.5645216e-07 9.9130498e-07 1.1043815e-06 -1.2632998e-07 -515.98468 0 Loop time of 0.332538 on 1 procs for 362 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 = -515.984628046 -515.984681506 -515.984681506 Force two-norm initial, final = 0.411104 1.27663e-09 Force max component initial, final = 0.31448 8.73933e-10 Final line search alpha, max atom move = 1 8.73933e-10 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29104 | 0.29104 | 0.29104 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098662 | 0.0098662 | 0.0098662 | 0.0 | 2.97 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.11 Other | | 0.03122 | | | 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 = 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 : 716572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716572 -515.95791 -515.95791 166.24923 454.56174 -256.96817 301.15412 -515.95791 0 716600 -515.95824 -515.95824 -5.6105915 1.6689863 6.4894623 -24.990223 -515.95824 0 716700 -515.95827 -515.95827 1.9735356 0.14416386 0.37790661 5.3985364 -515.95827 0 716800 -515.95827 -515.95827 0.14162729 -0.14392364 0.50107683 0.067728677 -515.95827 0 716824 -515.95827 -515.95827 0.017546527 0.029966458 0.01477945 0.0078936731 -515.95827 0 Loop time of 0.240028 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957911532 -515.958265959 -515.958265959 Force two-norm initial, final = 0.483664 3.98147e-05 Force max component initial, final = 0.359646 2.37073e-05 Final line search alpha, max atom move = 1 2.37073e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19479 | 0.19479 | 0.19479 | 0.0 | 81.15 Neigh | 0.016888 | 0.016888 | 0.016888 | 0.0 | 7.04 Comm | 0.0077264 | 0.0077264 | 0.0077264 | 0.0 | 3.22 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.10 Other | | 0.02032 | | | 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 = 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 : 716824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716824 -515.90068 -515.90068 290.7293 459.85375 -152.4949 564.82906 -515.90068 0 716900 -515.90198 -515.90198 1.7825716 0.64605766 1.7406063 2.9610507 -515.90198 0 717000 -515.90199 -515.90199 -0.27316595 -0.45517784 0.014862961 -0.37918296 -515.90199 0 717100 -515.90199 -515.90199 -0.1540856 -0.15315973 -0.25590139 -0.053195685 -515.90199 0 717200 -515.90199 -515.90199 -0.31227241 -0.19010318 -0.42083935 -0.32587471 -515.90199 0 717300 -515.90199 -515.90199 -0.00051032138 -0.00032009323 -0.00061834595 -0.00059252497 -515.90199 0 717353 -515.90199 -515.90199 1.6628609e-06 -2.1174861e-05 -1.3406424e-05 3.9569868e-05 -515.90199 0 Loop time of 0.49777 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90067791 -515.901992811 -515.901992811 Force two-norm initial, final = 0.611411 4.72082e-08 Force max component initial, final = 0.44693 3.13109e-08 Final line search alpha, max atom move = 1 3.13109e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 83.04 Neigh | 0.02419 | 0.02419 | 0.02419 | 0.0 | 4.86 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 3.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04398 | | | 8.83 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 = 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 : 717353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717353 -515.81703 -515.81703 382.82224 424.92725 -48.474759 772.01422 -515.81703 0 717400 -515.81979 -515.81979 -83.04068 -102.99513 -132.22012 -13.90679 -515.81979 0 717500 -515.81992 -515.81992 7.262542 5.6791153 7.5878123 8.5206983 -515.81992 0 717600 -515.81992 -515.81992 -0.21997756 0.37543164 -1.0856646 0.050300277 -515.81992 0 717700 -515.81992 -515.81992 0.018420329 -0.11798232 0.050290136 0.12295317 -515.81992 0 717703 -515.81992 -515.81992 -0.0047822186 -0.00076888961 -0.016046622 0.002468856 -515.81992 0 Loop time of 0.381612 on 1 procs for 350 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81702591 -515.819922044 -515.819922044 Force two-norm initial, final = 0.739836 2.4512e-05 Force max component initial, final = 0.61099 1.27043e-05 Final line search alpha, max atom move = 1 1.27043e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29175 | 0.29175 | 0.29175 | 0.0 | 76.45 Neigh | 0.043903 | 0.043903 | 0.043903 | 0.0 | 11.50 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.10 Other | | 0.03212 | | | 8.42 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 = 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 : 717703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717703 -515.7144 -515.7144 445.69891 344.69513 37.726112 954.6755 -515.7144 0 717800 -515.71891 -515.71891 -5.8644937 3.17827 -1.5805285 -19.191223 -515.71891 0 717900 -515.71893 -515.71893 -0.17564945 -0.082494803 -0.6518574 0.20740386 -515.71893 0 718000 -515.71893 -515.71893 -1.6987621 -2.2980182 -2.0943149 -0.7039532 -515.71893 0 718087 -515.71893 -515.71893 -0.018505239 -0.048216334 0.0074514347 -0.014750817 -515.71893 0 Loop time of 0.346965 on 1 procs for 384 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 = -515.714400588 -515.718930903 -515.718930903 Force two-norm initial, final = 0.860567 4.25654e-05 Force max component initial, final = 0.755789 3.81845e-05 Final line search alpha, max atom move = 1 3.81845e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27974 | 0.27974 | 0.27974 | 0.0 | 80.63 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 7.77 Comm | 0.011239 | 0.011239 | 0.011239 | 0.0 | 3.24 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.0286 | | | 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: 19518 ave 19518 max 19518 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 : 718087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718087 -515.59928 -515.59928 426.99854 162.30892 56.958047 1061.7287 -515.59928 0 718100 -515.60399 -515.60399 1.5930992 277.33864 -537.70313 265.14378 -515.60399 0 718200 -515.60505 -515.60505 -19.868875 29.7998 -81.029711 -8.3767133 -515.60505 0 718300 -515.60506 -515.60506 -0.65650935 0.36105694 -2.1343487 -0.19623624 -515.60506 0 718400 -515.60506 -515.60506 -0.24210606 -0.33616292 0.084996673 -0.47515193 -515.60506 0 718500 -515.60506 -515.60506 -0.98602517 -1.4669017 -0.018718543 -1.4724553 -515.60506 0 718600 -515.60506 -515.60506 -0.0077117374 -0.083507097 0.036108411 0.024263473 -515.60506 0 718700 -515.60506 -515.60506 9.7522056e-06 -0.00022617282 9.084673e-05 0.0001645827 -515.60506 0 718753 -515.60506 -515.60506 8.5448724e-07 1.2309811e-05 -4.2489558e-07 -9.321454e-06 -515.60506 0 Loop time of 0.648019 on 1 procs for 666 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 = -515.599281873 -515.605058683 -515.605058683 Force two-norm initial, final = 0.91797 2.14156e-08 Force max component initial, final = 0.840849 9.75335e-09 Final line search alpha, max atom move = 1 9.75335e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52987 | 0.52987 | 0.52987 | 0.0 | 81.77 Neigh | 0.039838 | 0.039838 | 0.039838 | 0.0 | 6.15 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 3.19 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.05676 | | | 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: 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 = 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 : 718753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718753 -515.47736 -515.47736 398.90915 -11.936828 81.847758 1126.8165 -515.47736 0 718800 -515.4836 -515.4836 -49.300283 -26.571131 -82.676231 -38.653486 -515.4836 0 718900 -515.4839 -515.4839 -4.9015148 -11.178312 4.5096198 -8.035852 -515.4839 0 719000 -515.4839 -515.4839 -0.039105702 -0.22059111 0.11932328 -0.016049285 -515.4839 0 719100 -515.4839 -515.4839 -0.0008860783 -0.00058875931 -0.0024889305 0.00041945493 -515.4839 0 719196 -515.4839 -515.4839 0.00035749789 0.0003940111 0.00037100798 0.00030747459 -515.4839 0 Loop time of 0.393465 on 1 procs for 443 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47736461 -515.483904133 -515.483904133 Force two-norm initial, final = 0.964746 5.37914e-07 Force max component initial, final = 0.892754 3.12337e-07 Final line search alpha, max atom move = 1 3.12337e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3222 | 0.3222 | 0.3222 | 0.0 | 81.89 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 6.46 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.11 Other | | 0.03286 | | | 8.35 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: 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 = 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 : 719196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719196 -515.35259 -515.35259 330.421 -209.2882 72.527171 1128.024 -515.35259 0 719200 -515.35566 -515.35566 -1617.6176 -2000.9272 -2330.5265 -521.39904 -515.35566 0 719300 -515.35912 -515.35912 -86.5284 -174.34425 -46.596146 -38.644802 -515.35912 0 719400 -515.35915 -515.35915 0.65603545 2.2682588 0.55663985 -0.85679229 -515.35915 0 719500 -515.35915 -515.35915 -0.32792379 -1.225965 0.22118553 0.021008099 -515.35915 0 719595 -515.35915 -515.35915 -0.0037184377 -0.001469416 -0.010589721 0.00090382442 -515.35915 0 Loop time of 0.358515 on 1 procs for 399 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 = -515.352585817 -515.359146906 -515.359146906 Force two-norm initial, final = 0.977778 1.33772e-05 Force max component initial, final = 0.894081 8.39605e-06 Final line search alpha, max atom move = 1 8.39605e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28736 | 0.28736 | 0.28736 | 0.0 | 80.15 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 8.33 Comm | 0.011814 | 0.011814 | 0.011814 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.10 Other | | 0.02904 | | | 8.10 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 719595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719595 -515.22939 -515.22939 341.02011 -217.98912 99.843064 1141.2064 -515.22939 0 719600 -515.23355 -515.23355 -499.57817 -491.23844 -380.08254 -627.41354 -515.23355 0 719700 -515.23596 -515.23596 -13.286329 -17.424157 -10.709743 -11.725086 -515.23596 0 719800 -515.23598 -515.23598 -0.15968814 -0.51794098 -3.7393596 3.7782362 -515.23598 0 719900 -515.23599 -515.23599 2.7275931 2.8519282 2.1273677 3.2034835 -515.23599 0 720000 -515.23599 -515.23599 -0.06010509 0.18422527 0.090132615 -0.45467315 -515.23599 0 720100 -515.23599 -515.23599 0.12894357 0.13494928 0.19354492 0.058336531 -515.23599 0 720200 -515.23599 -515.23599 -0.14565114 -0.06398372 -0.14211744 -0.23085227 -515.23599 0 720295 -515.23599 -515.23599 -0.031180771 -0.024542134 -0.030351366 -0.038648811 -515.23599 0 Loop time of 0.612088 on 1 procs for 700 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.229387377 -515.235985511 -515.235985511 Force two-norm initial, final = 0.988182 5.29588e-05 Force max component initial, final = 0.904891 3.06431e-05 Final line search alpha, max atom move = 1 3.06431e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50594 | 0.50594 | 0.50594 | 0.0 | 82.66 Neigh | 0.036427 | 0.036427 | 0.036427 | 0.0 | 5.95 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 3.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.04984 | | | 8.14 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 = 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 : 720295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720295 -515.25539 -515.25539 -124.77539 -29.849541 -35.397104 -309.07953 -515.25539 0 720300 -515.25553 -515.25553 -44.487997 -45.414649 -9.0092845 -79.040059 -515.25553 0 720400 -515.25565 -515.25565 3.0516122 5.8014974 -4.2815246 7.6348638 -515.25565 0 720500 -515.25565 -515.25565 0.22416876 0.5952743 0.22419644 -0.14696445 -515.25565 0 720600 -515.25565 -515.25565 -0.017811896 -0.0099571679 0.026009251 -0.06948777 -515.25565 0 720700 -515.25565 -515.25565 -3.2178509e-07 -7.3269766e-07 -7.9585869e-07 5.632011e-07 -515.25565 0 720800 -515.25565 -515.25565 4.9777633e-08 8.0332619e-08 1.0380084e-08 5.8620196e-08 -515.25565 0 720816 -515.25565 -515.25565 2.316192e-09 -3.9887823e-09 9.2264303e-09 1.7109282e-09 -515.25565 0 Loop time of 0.462009 on 1 procs for 521 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 = -515.255386061 -515.255653228 -515.255653228 Force two-norm initial, final = 0.254147 9.07234e-12 Force max component initial, final = 0.245182 7.31819e-12 Final line search alpha, max atom move = 1 7.31819e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39357 | 0.39357 | 0.39357 | 0.0 | 85.19 Neigh | 0.0144 | 0.0144 | 0.0144 | 0.0 | 3.12 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 3.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.03949 | | | 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: 19510 ave 19510 max 19510 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 : 720816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720816 -515.13359 -515.13359 312.25859 -188.87422 42.849003 1082.801 -515.13359 0 720900 -515.13928 -515.13928 5.2295868 31.617935 1.3361349 -17.265309 -515.13928 0 721000 -515.13937 -515.13937 -3.2912722 0.92734474 -4.1689468 -6.6322145 -515.13937 0 721100 -515.13937 -515.13937 -0.61022321 -2.190469 0.84476625 -0.48496686 -515.13937 0 721200 -515.13937 -515.13937 -0.1411725 0.079026094 0.24356282 -0.7461064 -515.13937 0 721300 -515.13937 -515.13937 0.0091584053 -0.0087125758 -0.0074655386 0.04365333 -515.13937 0 721400 -515.13937 -515.13937 0.0093958214 0.012014361 0.011277598 0.0048955051 -515.13937 0 721435 -515.13937 -515.13937 -0.0017447275 -0.0019164116 -0.0012251968 -0.0020925742 -515.13937 0 Loop time of 0.583437 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.133592872 -515.139374374 -515.139374374 Force two-norm initial, final = 0.930086 2.48815e-06 Force max component initial, final = 0.858847 1.65962e-06 Final line search alpha, max atom move = 1 1.65962e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4803 | 0.4803 | 0.4803 | 0.0 | 82.32 Neigh | 0.035516 | 0.035516 | 0.035516 | 0.0 | 6.09 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 3.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.04879 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 721435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721435 -515.02912 -515.02912 358.29007 -77.987865 90.814937 1062.0431 -515.02912 0 721500 -515.03449 -515.03449 -4.0827987 11.706154 -15.295165 -8.6593857 -515.03449 0 721600 -515.03461 -515.03461 -1.7682097 -0.56802121 -2.2370581 -2.4995499 -515.03461 0 721700 -515.03461 -515.03461 -0.37148166 -1.5632197 0.82612351 -0.37734878 -515.03461 0 721800 -515.03461 -515.03461 -0.035412916 -0.049456312 -0.029521001 -0.027261436 -515.03461 0 721900 -515.03461 -515.03461 0.011426016 0.017985706 0.0072945179 0.008997823 -515.03461 0 722000 -515.03461 -515.03461 -0.0017230226 -0.0066268929 0.001721198 -0.00026337284 -515.03461 0 722100 -515.03461 -515.03461 2.3580075e-05 9.5057509e-05 -2.5443484e-05 1.1261993e-06 -515.03461 0 722200 -515.03461 -515.03461 6.2512719e-10 -6.8734353e-07 2.8199489e-07 4.0722402e-07 -515.03461 0 722284 -515.03461 -515.03461 7.6663858e-09 5.6347412e-09 5.2572349e-09 1.2107181e-08 -515.03461 0 Loop time of 0.852593 on 1 procs for 849 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 = -515.029119078 -515.034614325 -515.034614325 Force two-norm initial, final = 0.900147 1.50593e-11 Force max component initial, final = 0.842727 9.60664e-12 Final line search alpha, max atom move = 1 9.60664e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69946 | 0.69946 | 0.69946 | 0.0 | 82.04 Neigh | 0.051492 | 0.051492 | 0.051492 | 0.0 | 6.04 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.12 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.10 Other | | 0.07398 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 722284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722284 -514.94217 -514.94217 427.86953 105.92544 136.98496 1040.6982 -514.94217 0 722300 -514.94606 -514.94606 -37.419236 -70.153042 -70.680123 28.575458 -514.94606 0 722400 -514.94739 -514.94739 -4.007019 -3.1708218 -5.6835296 -3.1667056 -514.94739 0 722500 -514.9474 -514.9474 -0.68120203 -1.1690719 -0.94747687 0.072942684 -514.9474 0 722600 -514.9474 -514.9474 0.88531679 0.15889177 0.66408292 1.8329757 -514.9474 0 722700 -514.9474 -514.9474 0.022812639 -0.049045677 0.65204014 -0.53455654 -514.9474 0 722800 -514.9474 -514.9474 -0.028663603 -0.026396457 -0.02731904 -0.032275311 -514.9474 0 722845 -514.9474 -514.9474 0.0073796244 0.0072328819 0.0087116627 0.0061943286 -514.9474 0 Loop time of 0.526844 on 1 procs for 561 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 = -514.942167315 -514.947397361 -514.947397361 Force two-norm initial, final = 0.882276 1.0301e-05 Force max component initial, final = 0.826174 6.91946e-06 Final line search alpha, max atom move = 1 6.91946e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42507 | 0.42507 | 0.42507 | 0.0 | 80.68 Neigh | 0.041243 | 0.041243 | 0.041243 | 0.0 | 7.83 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04304 | | | 8.17 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: 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 = 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 : 722845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722845 -514.8785 -514.8785 499.11476 319.43741 166.47533 1011.4315 -514.8785 0 722900 -514.88319 -514.88319 15.068844 34.068703 16.977552 -5.8397229 -514.88319 0 723000 -514.88338 -514.88338 3.2723445 3.37972 3.4124328 3.0248808 -514.88338 0 723100 -514.88339 -514.88339 -1.8637595 -2.8501765 -1.0065139 -1.7345882 -514.88339 0 723200 -514.88339 -514.88339 0.0024827177 0.0010819217 -0.011005057 0.017371288 -514.88339 0 723300 -514.88339 -514.88339 0.026825222 0.031712782 0.033958075 0.01480481 -514.88339 0 723327 -514.88339 -514.88339 -0.011128126 -0.0049145299 -0.0013708933 -0.027098955 -514.88339 0 Loop time of 0.456717 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 = -514.878503244 -514.883387238 -514.883387238 Force two-norm initial, final = 0.888007 2.206e-05 Force max component initial, final = 0.803377 2.15265e-05 Final line search alpha, max atom move = 1 2.15265e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36178 | 0.36178 | 0.36178 | 0.0 | 79.21 Neigh | 0.042748 | 0.042748 | 0.042748 | 0.0 | 9.36 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.29 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03662 | | | 8.02 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 = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723327 -514.84044 -514.84044 442.96568 299.1711 151.75551 877.97042 -514.84044 0 723400 -514.84366 -514.84366 22.162451 90.280451 -26.154075 2.3609775 -514.84366 0 723500 -514.84387 -514.84387 13.663521 4.9820939 21.177688 14.830782 -514.84387 0 723600 -514.84388 -514.84388 0.96032724 4.1483466 -1.8161554 0.54879054 -514.84388 0 723700 -514.84388 -514.84388 -0.16151546 -0.040825162 -0.12704806 -0.31667315 -514.84388 0 723800 -514.84388 -514.84388 0.10722811 0.2206161 0.025175511 0.075892707 -514.84388 0 723814 -514.84388 -514.84388 -0.0034988987 0.074774186 -0.045122689 -0.040148193 -514.84388 0 Loop time of 0.447055 on 1 procs for 487 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 = -514.840439757 -514.843884063 -514.843884063 Force two-norm initial, final = 0.771383 7.8263e-05 Force max component initial, final = 0.697801 5.94578e-05 Final line search alpha, max atom move = 1 5.94578e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 78.72 Neigh | 0.045601 | 0.045601 | 0.045601 | 0.0 | 10.20 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 3.27 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03438 | | | 7.69 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: 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 = 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 : 723814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723814 -514.81996 -514.81996 232.54555 20.514442 75.912794 601.20941 -514.81996 0 723900 -514.82134 -514.82134 -5.7678496 -10.113279 -11.013495 3.823225 -514.82134 0 724000 -514.82137 -514.82137 -1.9536167 -3.2433143 -1.0864963 -1.5310394 -514.82137 0 724100 -514.82137 -514.82137 1.0759959 0.20434821 1.1638992 1.8597402 -514.82137 0 724200 -514.82137 -514.82137 -0.47256987 -0.69154924 -0.5946456 -0.13151476 -514.82137 0 724300 -514.82137 -514.82137 0.017137841 0.030754978 0.0708913 -0.050232754 -514.82137 0 724400 -514.82137 -514.82137 0.0097078181 -0.0053142337 -0.015906215 0.050343903 -514.82137 0 724500 -514.82137 -514.82137 0.0019018986 0.020812271 0.0010090902 -0.016115666 -514.82137 0 724537 -514.82137 -514.82137 -0.0050443287 -0.0053862083 -0.004713843 -0.0050329349 -514.82137 0 Loop time of 0.629666 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.819960845 -514.821366259 -514.821366259 Force two-norm initial, final = 0.495511 7.60975e-06 Force max component initial, final = 0.478093 4.28465e-06 Final line search alpha, max atom move = 1 4.28465e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52801 | 0.52801 | 0.52801 | 0.0 | 83.86 Neigh | 0.029471 | 0.029471 | 0.029471 | 0.0 | 4.68 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 3.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.052 | | | 8.26 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: 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 = 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 : 724537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724537 -514.81009 -514.81009 118.11423 4.7777172 8.9505396 340.61444 -514.81009 0 724600 -514.81046 -514.81046 2.5035223 -8.2742342 25.119932 -9.3351309 -514.81046 0 724700 -514.81048 -514.81048 -0.35358082 -0.58232953 -0.25591505 -0.22249787 -514.81048 0 724800 -514.81048 -514.81048 -0.1964174 -0.044987733 -0.26060141 -0.28366306 -514.81048 0 724900 -514.81048 -514.81048 -0.61055719 -0.94950102 -0.29497778 -0.58719278 -514.81048 0 725000 -514.81048 -514.81048 -0.0015827287 0.00046821123 -0.0095453947 0.0043289972 -514.81048 0 725079 -514.81048 -514.81048 0.00053177144 -0.0018120781 0.00097780648 0.0024295859 -514.81048 0 Loop time of 0.463674 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.810087658 -514.810483383 -514.810483383 Force two-norm initial, final = 0.277387 5.22845e-06 Force max component initial, final = 0.270947 1.9326e-06 Final line search alpha, max atom move = 1 1.9326e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38828 | 0.38828 | 0.38828 | 0.0 | 83.74 Neigh | 0.022982 | 0.022982 | 0.022982 | 0.0 | 4.96 Comm | 0.014134 | 0.014134 | 0.014134 | 0.0 | 3.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03771 | | | 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: 19518 ave 19518 max 19518 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 : 725079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725079 -514.80958 -514.80958 15.092744 13.591356 -8.4012599 40.088135 -514.80958 0 725100 -514.80958 -514.80958 0.30194043 1.7212723 -2.4809965 1.6655456 -514.80958 0 725200 -514.80958 -514.80958 1.1012364 1.4373393 2.0522616 -0.1858917 -514.80958 0 725300 -514.80958 -514.80958 0.35357475 0.88177002 0.43455065 -0.25559644 -514.80958 0 725400 -514.80958 -514.80958 0.14943683 -0.15112079 0.56249407 0.036937208 -514.80958 0 725496 -514.80958 -514.80958 -0.00030016287 -0.0012978822 -0.013777567 0.014174961 -514.80958 0 Loop time of 0.34915 on 1 procs for 417 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 = -514.809578329 -514.809584392 -514.809584392 Force two-norm initial, final = 0.0352453 1.86887e-05 Force max component initial, final = 0.0318936 1.12774e-05 Final line search alpha, max atom move = 1 1.12774e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30754 | 0.30754 | 0.30754 | 0.0 | 88.08 Neigh | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.45 Comm | 0.00982 | 0.00982 | 0.00982 | 0.0 | 2.81 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.11 Other | | 0.02975 | | | 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: 19518 ave 19518 max 19518 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 : 725496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725496 -514.81784 -514.81784 -86.526309 18.38269 -20.120544 -257.84107 -514.81784 0 725500 -514.8179 -514.8179 -256.65485 -364.20246 -184.42717 -221.33491 -514.8179 0 725600 -514.81803 -514.81803 -2.0273653 -10.590582 4.4646121 0.043874152 -514.81803 0 725700 -514.81804 -514.81804 1.0093929 -0.45568055 0.34209415 3.141765 -514.81804 0 725800 -514.81804 -514.81804 0.012807598 0.010091921 0.015208192 0.013122681 -514.81804 0 725803 -514.81804 -514.81804 0.0064467421 0.020850193 0.0041771018 -0.0056870683 -514.81804 0 Loop time of 0.284917 on 1 procs for 307 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.817839367 -514.818037394 -514.818037394 Force two-norm initial, final = 0.210395 1.85651e-05 Force max component initial, final = 0.205139 1.65864e-05 Final line search alpha, max atom move = 1 1.65864e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23167 | 0.23167 | 0.23167 | 0.0 | 81.31 Neigh | 0.02108 | 0.02108 | 0.02108 | 0.0 | 7.40 Comm | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 3.15 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.11 Other | | 0.02281 | | | 8.01 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: 19510 ave 19510 max 19510 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 : 725803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725803 -514.83527 -514.83527 -187.25693 17.106638 -59.695538 -519.18189 -514.83527 0 725900 -514.83616 -514.83616 7.5985341 4.3063213 -1.0585317 19.547813 -514.83616 0 726000 -514.83617 -514.83617 -0.80856612 -0.68828849 -0.96627994 -0.77112992 -514.83617 0 726100 -514.83617 -514.83617 -0.033332215 -0.013682714 -0.17077405 0.084460119 -514.83617 0 726178 -514.83617 -514.83617 -0.014076869 0.030915498 -0.062603464 -0.01054264 -514.83617 0 Loop time of 0.331215 on 1 procs for 375 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835265779 -514.836170198 -514.836170198 Force two-norm initial, final = 0.425609 5.64428e-05 Force max component initial, final = 0.413019 4.97911e-05 Final line search alpha, max atom move = 1 4.97911e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27402 | 0.27402 | 0.27402 | 0.0 | 82.73 Neigh | 0.020193 | 0.020193 | 0.020193 | 0.0 | 6.10 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 3.06 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.10 Other | | 0.02646 | | | 7.99 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: 19518 ave 19518 max 19518 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 : 726178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726178 -514.86435 -514.86435 -362.46906 -136.7645 -140.52994 -810.11272 -514.86435 0 726200 -514.86618 -514.86618 59.583887 232.99329 -0.090156357 -54.151473 -514.86618 0 726300 -514.86692 -514.86692 -11.869668 -8.0088949 -3.018866 -24.581243 -514.86692 0 726400 -514.86696 -514.86696 -8.2220282 -6.5984431 -6.8736176 -11.194024 -514.86696 0 726500 -514.86696 -514.86696 0.026193956 -0.22799964 -0.072357826 0.37893933 -514.86696 0 726600 -514.86696 -514.86696 -0.048234934 -0.070136903 0.070291175 -0.14485907 -514.86696 0 726700 -514.86696 -514.86696 0.002789748 0.0041824698 -0.00075437836 0.0049411526 -514.86696 0 726798 -514.86696 -514.86696 0.00026118714 -0.00072997727 0.0010228444 0.00049069431 -514.86696 0 Loop time of 0.612644 on 1 procs for 620 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 = -514.864347659 -514.866959089 -514.866959089 Force two-norm initial, final = 0.68044 1.41493e-06 Force max component initial, final = 0.64431 8.13145e-07 Final line search alpha, max atom move = 1 8.13145e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49175 | 0.49175 | 0.49175 | 0.0 | 80.27 Neigh | 0.050198 | 0.050198 | 0.050198 | 0.0 | 8.19 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 3.19 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.11 Other | | 0.0504 | | | 8.23 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 = 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 : 726798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726798 -514.91406 -514.91406 -565.56128 -385.21564 -195.65108 -1115.8171 -514.91406 0 726800 -514.91426 -514.91426 -85.470924 -158.94728 -194.72812 97.262619 -514.91426 0 726900 -514.91942 -514.91942 -4.9908184 -2.9620378 -9.1799895 -2.8304279 -514.91942 0 727000 -514.91949 -514.91949 -0.70312633 -0.57928267 -0.084339963 -1.4457563 -514.91949 0 727100 -514.91949 -514.91949 0.10846719 -0.1900932 0.57732801 -0.061833255 -514.91949 0 727200 -514.91949 -514.91949 0.0058632755 -0.025055428 -0.021449644 0.064094898 -514.91949 0 727300 -514.91949 -514.91949 0.00030343396 0.00034944467 0.00036575192 0.00019510529 -514.91949 0 727400 -514.91949 -514.91949 -3.044214e-05 -2.7221654e-05 -2.9672258e-05 -3.4432509e-05 -514.91949 0 727404 -514.91949 -514.91949 1.0607348e-06 9.1596908e-06 5.9491434e-06 -1.192663e-05 -514.91949 0 Loop time of 0.533585 on 1 procs for 606 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 = -514.914062532 -514.919488915 -514.919488915 Force two-norm initial, final = 0.977919 1.31687e-08 Force max component initial, final = 0.887041 9.48053e-09 Final line search alpha, max atom move = 1 9.48053e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43781 | 0.43781 | 0.43781 | 0.0 | 82.05 Neigh | 0.036116 | 0.036116 | 0.036116 | 0.0 | 6.77 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 3.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04256 | | | 7.98 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 = 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 : 727404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727404 -514.99063 -514.99063 -568.93813 -260.3187 -192.00869 -1254.487 -514.99063 0 727500 -514.99705 -514.99705 -4.7901922 20.763112 -61.151985 26.018296 -514.99705 0 727600 -514.99728 -514.99728 2.5537119 6.8132382 8.1517184 -7.303821 -514.99728 0 727700 -514.99729 -514.99729 -0.94112395 -1.2831021 -0.97395025 -0.56631955 -514.99729 0 727800 -514.99729 -514.99729 -0.0021087307 0.16157729 -0.11627749 -0.051625994 -514.99729 0 727900 -514.99729 -514.99729 -0.011691523 0.1006241 -0.10294827 -0.032750394 -514.99729 0 728000 -514.99729 -514.99729 0.00013694665 -0.0021952137 0.0010608027 0.001545251 -514.99729 0 728062 -514.99729 -514.99729 0.00085808499 0.00010777059 0.0013310953 0.0011353891 -514.99729 0 Loop time of 0.585803 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990626355 -514.99728613 -514.99728613 Force two-norm initial, final = 1.0637 1.69491e-06 Force max component initial, final = 0.996588 1.05677e-06 Final line search alpha, max atom move = 1 1.05677e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47768 | 0.47768 | 0.47768 | 0.0 | 81.54 Neigh | 0.043218 | 0.043218 | 0.043218 | 0.0 | 7.38 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 3.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04622 | | | 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: 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 = 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 : 728062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728062 -515.08898 -515.08898 -509.57945 -57.189348 -152.03679 -1319.5122 -515.08898 0 728100 -515.09533 -515.09533 91.104227 58.058834 206.83626 8.417587 -515.09533 0 728200 -515.09598 -515.09598 17.940329 13.052408 12.188289 28.58029 -515.09598 0 728300 -515.09599 -515.09599 -2.452977 4.771029 -7.4845197 -4.6454405 -515.09599 0 728400 -515.09599 -515.09599 4.1445936 7.0835673 3.2031099 2.1471036 -515.09599 0 728500 -515.09599 -515.09599 -0.14172497 -0.097297412 0.3662104 -0.69408789 -515.09599 0 728600 -515.09599 -515.09599 -0.056021227 -0.24419546 -0.20029754 0.27642932 -515.09599 0 728700 -515.09599 -515.09599 -0.12488695 0.43664034 0.10537905 -0.91668024 -515.09599 0 728800 -515.09599 -515.09599 0.45202987 -0.055898871 0.39623531 1.0157532 -515.09599 0 728850 -515.09599 -515.09599 5.2417713e-06 0.00086904106 0.0022609162 -0.0031142319 -515.09599 0 Loop time of 0.716659 on 1 procs for 788 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 = -515.088980283 -515.095987495 -515.095987495 Force two-norm initial, final = 1.09643 9.57891e-06 Force max component initial, final = 1.04753 2.47241e-06 Final line search alpha, max atom move = 1 2.47241e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59098 | 0.59098 | 0.59098 | 0.0 | 82.46 Neigh | 0.046562 | 0.046562 | 0.046562 | 0.0 | 6.50 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 3.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.05655 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728850 -515.2022 -515.2022 -462.7033 80.010197 -100.23204 -1367.888 -515.2022 0 728900 -515.20903 -515.20903 0.63361465 12.345763 -60.246983 49.802064 -515.20903 0 729000 -515.20946 -515.20946 -10.015575 -6.8315191 -22.477931 -0.73727445 -515.20946 0 729100 -515.20947 -515.20947 -0.10955385 1.7382321 -1.5761939 -0.4906998 -515.20947 0 729200 -515.20947 -515.20947 1.0771866 1.086869 0.35833403 1.7863567 -515.20947 0 729300 -515.20947 -515.20947 0.15709656 -1.3819741 0.97718165 0.87608215 -515.20947 0 729400 -515.20947 -515.20947 0.0025391175 0.0032048299 0.0019735401 0.0024389825 -515.20947 0 729500 -515.20947 -515.20947 -0.00017911138 -0.00017993226 -0.00016565142 -0.00019175045 -515.20947 0 729538 -515.20947 -515.20947 -1.1952547e-05 -9.3033377e-06 -7.5059881e-06 -1.9048316e-05 -515.20947 0 Loop time of 0.605299 on 1 procs for 688 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 = -515.20219846 -515.209468371 -515.209468371 Force two-norm initial, final = 1.1364 1.78637e-08 Force max component initial, final = 1.0853 1.51146e-08 Final line search alpha, max atom move = 1 1.51146e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 83.64 Neigh | 0.031191 | 0.031191 | 0.031191 | 0.0 | 5.15 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 3.00 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.04894 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 729538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729538 -515.32397 -515.32397 -438.64328 145.5378 -60.252855 -1401.2148 -515.32397 0 729600 -515.33127 -515.33127 -5.3238526 2.5017737 20.17808 -38.651412 -515.33127 0 729700 -515.33147 -515.33147 -0.039845837 -0.88443225 0.35420711 0.41068762 -515.33147 0 729800 -515.33147 -515.33147 -0.84214087 -1.6948614 -1.5805283 0.74896704 -515.33147 0 729900 -515.33147 -515.33147 -0.35765284 -0.11396572 -0.7145884 -0.24440441 -515.33147 0 730000 -515.33147 -515.33147 -0.1718189 -0.092712631 -0.21081099 -0.21193307 -515.33147 0 730100 -515.33147 -515.33147 -0.12384006 -0.19642963 -0.070432597 -0.10465796 -515.33147 0 730124 -515.33147 -515.33147 -0.0081388464 0.0079091036 -0.0096315444 -0.022694098 -515.33147 0 Loop time of 0.520317 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323965406 -515.331467831 -515.331467831 Force two-norm initial, final = 1.16887 2.16438e-05 Force max component initial, final = 1.11117 1.79989e-05 Final line search alpha, max atom move = 1 1.79989e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43357 | 0.43357 | 0.43357 | 0.0 | 83.33 Neigh | 0.028897 | 0.028897 | 0.028897 | 0.0 | 5.55 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.00 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.11 Other | | 0.04161 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 730124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730124 -515.44813 -515.44813 -450.76545 140.2449 -60.357402 -1432.1838 -515.44813 0 730200 -515.45587 -515.45587 -33.286773 -42.314022 93.177891 -150.72419 -515.45587 0 730300 -515.45607 -515.45607 -0.69748198 2.5460213 -2.7179996 -1.9204676 -515.45607 0 730400 -515.45607 -515.45607 -0.9657648 -0.64920448 -2.5581903 0.31010038 -515.45607 0 730500 -515.45607 -515.45607 1.3024228 4.6001236 3.2650518 -3.9579069 -515.45607 0 730600 -515.45607 -515.45607 -0.29386636 0.7494732 -0.54416795 -1.0869043 -515.45607 0 730700 -515.45607 -515.45607 -0.063665912 -0.22285599 -0.30688596 0.33874421 -515.45607 0 730793 -515.45607 -515.45607 -0.017423901 -0.026423707 -0.022914447 -0.002933548 -515.45607 0 Loop time of 0.643967 on 1 procs for 669 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 = -515.448131691 -515.456069348 -515.456069348 Force two-norm initial, final = 1.19545 3.92403e-05 Force max component initial, final = 1.13521 2.09305e-05 Final line search alpha, max atom move = 1 2.09305e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53461 | 0.53461 | 0.53461 | 0.0 | 83.02 Neigh | 0.035616 | 0.035616 | 0.035616 | 0.0 | 5.53 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.05329 | | | 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: 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 = 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 : 730793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730793 -515.57247 -515.57247 -652.69238 -107.8573 -114.81 -1735.4098 -515.57247 0 730800 -515.57862 -515.57862 -83.614684 -131.89695 -168.50414 49.557046 -515.57862 0 730900 -515.58335 -515.58335 42.074715 -1.9722855 85.130252 43.066179 -515.58335 0 731000 -515.58347 -515.58347 1.9711501 -4.4819479 0.22796795 10.16743 -515.58347 0 731100 -515.58347 -515.58347 -1.3935286 -0.094145712 -0.31630842 -3.7701316 -515.58347 0 731200 -515.58347 -515.58347 -0.97095432 -0.51971337 -0.9814482 -1.4117014 -515.58347 0 731300 -515.58347 -515.58347 0.18156862 0.16577716 0.10976154 0.26916714 -515.58347 0 731400 -515.58347 -515.58347 0.014928644 0.022399002 0.061777513 -0.039390585 -515.58347 0 731424 -515.58347 -515.58347 0.013447361 0.00027918806 0.03278799 0.0072749058 -515.58347 0 Loop time of 0.587205 on 1 procs for 631 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 = -515.572469521 -515.58347211 -515.58347211 Force two-norm initial, final = 1.43426 4.07967e-05 Force max component initial, final = 1.37492 2.59608e-05 Final line search alpha, max atom move = 1 2.59608e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47506 | 0.47506 | 0.47506 | 0.0 | 80.90 Neigh | 0.047543 | 0.047543 | 0.047543 | 0.0 | 8.10 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 3.10 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.04567 | | | 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: 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 = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731424 -515.70397 -515.70397 -754.69 -279.31351 -101.42645 -1883.33 -515.70397 0 731500 -515.71536 -515.71536 36.755443 -6.1169285 52.479962 63.903295 -515.71536 0 731600 -515.71555 -515.71555 0.50165495 0.50905882 1.3441513 -0.34824529 -515.71555 0 731700 -515.71555 -515.71555 -0.85201051 0.47867654 -1.4289764 -1.6057316 -515.71555 0 731800 -515.71555 -515.71555 1.2719055 -1.9521709 3.5614865 2.2064009 -515.71555 0 731900 -515.71555 -515.71555 0.028535718 0.085587453 -0.0018740228 0.0018937242 -515.71555 0 732000 -515.71555 -515.71555 0.0031011992 0.0019862752 0.0023552362 0.0049620862 -515.71555 0 732063 -515.71555 -515.71555 -0.0090092429 -0.013381844 0.0022658361 -0.01591172 -515.71555 0 Loop time of 0.581435 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703973255 -515.715552658 -515.715552658 Force two-norm initial, final = 1.56151 1.66769e-05 Force max component initial, final = 1.49112 1.25994e-05 Final line search alpha, max atom move = 1 1.25994e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47467 | 0.47467 | 0.47467 | 0.0 | 81.64 Neigh | 0.041758 | 0.041758 | 0.041758 | 0.0 | 7.18 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.11 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.11 Other | | 0.04616 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732063 -515.83217 -515.83217 -671.00046 -338.89375 -26.411079 -1647.6965 -515.83217 0 732100 -515.83974 -515.83974 99.239809 -148.83616 278.30287 168.25271 -515.83974 0 732200 -515.84032 -515.84032 -2.8977587 6.2668289 0.56926766 -15.529373 -515.84032 0 732300 -515.84037 -515.84037 -1.2993283 -1.7979484 -2.4302304 0.3301938 -515.84037 0 732400 -515.84037 -515.84037 -1.6494206 -1.8483791 -4.6321374 1.5322547 -515.84037 0 732477 -515.84037 -515.84037 -0.00091737185 -0.00072023599 -0.0048145411 0.0027826616 -515.84037 0 Loop time of 0.403212 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832173893 -515.840373814 -515.840373814 Force two-norm initial, final = 1.37905 4.58604e-06 Force max component initial, final = 1.30368 3.80718e-06 Final line search alpha, max atom move = 1 3.80718e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30939 | 0.30939 | 0.30939 | 0.0 | 76.73 Neigh | 0.049084 | 0.049084 | 0.049084 | 0.0 | 12.17 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 3.36 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.09 Other | | 0.03074 | | | 7.62 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 732477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732477 -515.94067 -515.94067 -579.197 -468.29214 30.531356 -1299.8302 -515.94067 0 732500 -515.94493 -515.94493 -80.376277 -72.544743 -49.749759 -118.83433 -515.94493 0 732600 -515.94571 -515.94571 -46.221895 0.94551517 -85.036817 -54.574384 -515.94571 0 732700 -515.94572 -515.94572 -0.84034846 -1.2597477 -0.1942381 -1.0670596 -515.94572 0 732800 -515.94572 -515.94572 -0.22002401 -0.69795874 -0.22635953 0.26424624 -515.94572 0 732900 -515.94572 -515.94572 -0.018093172 -0.023882304 -0.061876298 0.031479087 -515.94572 0 732904 -515.94572 -515.94572 -0.016685555 -0.027007188 -0.034217263 0.011167784 -515.94572 0 Loop time of 0.461305 on 1 procs for 427 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 = -515.940667733 -515.945723873 -515.945723873 Force two-norm initial, final = 1.13318 6.34718e-05 Force max component initial, final = 1.0279 2.70458e-05 Final line search alpha, max atom move = 1 2.70458e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36645 | 0.36645 | 0.36645 | 0.0 | 79.44 Neigh | 0.043136 | 0.043136 | 0.043136 | 0.0 | 9.35 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 3.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.0366 | | | 7.93 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732904 -516.01911 -516.01911 -416.04925 -517.16633 154.83839 -885.81981 -516.01911 0 733000 -516.02144 -516.02144 -1.0889145 -1.7860205 -0.4554815 -1.0252415 -516.02144 0 733100 -516.02145 -516.02145 -1.0562131 -2.6179864 -0.023288939 -0.52736407 -516.02145 0 733200 -516.02145 -516.02145 -0.75186492 -2.2453969 -0.21962231 0.2094245 -516.02145 0 733300 -516.02145 -516.02145 0.41135311 0.026529119 -0.55512792 1.7626581 -516.02145 0 733400 -516.02145 -516.02145 0.0065058138 0.049739383 -0.17954617 0.14932422 -516.02145 0 733500 -516.02145 -516.02145 8.8950473e-05 0.0014281209 0.0001061643 -0.0012674338 -516.02145 0 733600 -516.02145 -516.02145 5.6139367e-06 1.1122049e-05 8.0949621e-06 -2.3752011e-06 -516.02145 0 733618 -516.02145 -516.02145 -2.2622218e-06 -2.6048106e-06 -2.0353471e-06 -2.1465077e-06 -516.02145 0 Loop time of 0.711014 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.019111102 -516.021447496 -516.021447496 Force two-norm initial, final = 0.846704 3.63427e-09 Force max component initial, final = 0.700225 2.05878e-09 Final line search alpha, max atom move = 1 2.05878e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60193 | 0.60193 | 0.60193 | 0.0 | 84.66 Neigh | 0.024416 | 0.024416 | 0.024416 | 0.0 | 3.43 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 2.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06253 | | | 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: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 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 : 733618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733618 -516.06035 -516.06035 -236.24742 -535.4444 289.30632 -462.60416 -516.06035 0 733700 -516.06102 -516.06102 2.1218459 -1.3690409 4.3912566 3.343322 -516.06102 0 733800 -516.06103 -516.06103 1.2456598 -1.0479056 0.10859502 4.6762901 -516.06103 0 733900 -516.06103 -516.06103 0.078708949 0.3199711 0.045248046 -0.1290923 -516.06103 0 734000 -516.06103 -516.06103 -0.0027053152 -0.002409318 -0.002575663 -0.0031309645 -516.06103 0 734100 -516.06103 -516.06103 -2.8127077e-06 -2.3781341e-05 -1.73757e-05 3.2718918e-05 -516.06103 0 734152 -516.06103 -516.06103 4.1767561e-08 -4.8319433e-09 8.3510557e-08 4.6624069e-08 -516.06103 0 Loop time of 0.533056 on 1 procs for 534 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 = -516.060350534 -516.061026632 -516.061026632 Force two-norm initial, final = 0.614316 1.0463e-10 Force max component initial, final = 0.423148 6.59742e-11 Final line search alpha, max atom move = 1 6.59742e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44904 | 0.44904 | 0.44904 | 0.0 | 84.24 Neigh | 0.020718 | 0.020718 | 0.020718 | 0.0 | 3.89 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 3.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.11 Other | | 0.04654 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 734152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734152 -516.06386 -516.06386 -71.034741 -532.71301 391.58759 -71.978797 -516.06386 0 734200 -516.06396 -516.06396 5.1798112 3.3329261 7.4016355 4.8048722 -516.06396 0 734300 -516.06396 -516.06396 1.1236914 1.8619302 0.1500666 1.3590774 -516.06396 0 734400 -516.06396 -516.06396 0.20817116 0.10601814 0.32862054 0.18987481 -516.06396 0 734500 -516.06396 -516.06396 0.093171989 0.09573874 0.059583835 0.12419339 -516.06396 0 734514 -516.06396 -516.06396 0.0055859545 -0.0011316388 5.8907361e-05 0.017830595 -516.06396 0 Loop time of 0.295073 on 1 procs for 362 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.063861137 -516.063959299 -516.063959299 Force two-norm initial, final = 0.525749 3.1293e-05 Force max component initial, final = 0.420931 1.40887e-05 Final line search alpha, max atom move = 1 1.40887e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25976 | 0.25976 | 0.25976 | 0.0 | 88.03 Neigh | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.52 Comm | 0.0084043 | 0.0084043 | 0.0084043 | 0.0 | 2.85 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.10 Other | | 0.02501 | | | 8.47 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 : 734514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734514 -516.03521 -516.03521 82.340673 -473.69527 454.35063 266.36665 -516.03521 0 734600 -516.0355 -516.0355 -2.3075614 -1.7289759 -2.5884663 -2.6052419 -516.0355 0 734700 -516.03551 -516.03551 -0.042327352 -0.010154464 -0.31235124 0.19552365 -516.03551 0 734742 -516.03551 -516.03551 -0.002461066 0.010150469 -0.018438585 0.00090491776 -516.03551 0 Loop time of 0.191709 on 1 procs for 228 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.035212125 -516.03550659 -516.03550659 Force two-norm initial, final = 0.563712 2.59945e-05 Force max component initial, final = 0.374282 1.45666e-05 Final line search alpha, max atom move = 1 1.45666e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16249 | 0.16249 | 0.16249 | 0.0 | 84.76 Neigh | 0.0077531 | 0.0077531 | 0.0077531 | 0.0 | 4.04 Comm | 0.0056884 | 0.0056884 | 0.0056884 | 0.0 | 2.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10 Other | | 0.01555 | | | 8.11 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 = 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 : 734742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734742 -515.98445 -515.98445 236.86954 -317.97798 482.81187 545.77472 -515.98445 0 734800 -515.98534 -515.98534 6.0002038 12.818143 16.236375 -11.053907 -515.98534 0 734900 -515.98537 -515.98537 0.024377367 -0.84463673 0.086735568 0.83103327 -515.98537 0 735000 -515.98537 -515.98537 0.97642079 1.5487636 1.3636958 0.016802932 -515.98537 0 735100 -515.98537 -515.98537 0.0052645854 0.23492136 -0.095406968 -0.12372064 -515.98537 0 735200 -515.98537 -515.98537 5.9738013e-06 -0.00011705748 -7.063611e-05 0.00020561499 -515.98537 0 735264 -515.98537 -515.98537 4.2841543e-07 -2.8661314e-06 -1.2197636e-05 1.6349013e-05 -515.98537 0 Loop time of 0.468922 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.984450604 -515.985365961 -515.985365961 Force two-norm initial, final = 0.642321 3.49381e-08 Force max component initial, final = 0.431256 1.29182e-08 Final line search alpha, max atom move = 1 1.29182e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39674 | 0.39674 | 0.39674 | 0.0 | 84.61 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 3.79 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.99 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.0398 | | | 8.49 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 = 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 : 735264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735264 -515.92445 -515.92445 398.93585 -51.141309 483.19897 764.74989 -515.92445 0 735300 -515.926 -515.926 16.457064 73.224578 -7.742074 -16.111312 -515.926 0 735400 -515.92613 -515.92613 0.56314808 1.1437796 1.865346 -1.3196813 -515.92613 0 735500 -515.92614 -515.92614 -1.1201722 0.6114436 -2.0221339 -1.9498263 -515.92614 0 735600 -515.92614 -515.92614 -0.0070611532 -0.022479252 0.01973243 -0.018436638 -515.92614 0 735700 -515.92614 -515.92614 -0.0053193483 -0.0025601553 -0.0093564646 -0.0040414249 -515.92614 0 735800 -515.92614 -515.92614 8.0744341e-05 0.00025306589 -0.00018244132 0.00017160845 -515.92614 0 735900 -515.92614 -515.92614 4.0675107e-07 1.3234412e-06 -1.7112747e-07 6.793949e-08 -515.92614 0 735946 -515.92614 -515.92614 -2.9117393e-09 -4.8523672e-08 2.8589119e-08 1.1199335e-08 -515.92614 0 Loop time of 0.570177 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924446722 -515.926136407 -515.926136407 Force two-norm initial, final = 0.738871 4.72699e-11 Force max component initial, final = 0.604372 3.83605e-11 Final line search alpha, max atom move = 1 3.83605e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48632 | 0.48632 | 0.48632 | 0.0 | 85.29 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 3.25 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 2.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04765 | | | 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: 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 = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735946 -515.86858 -515.86858 524.31666 221.58423 449.76658 901.59918 -515.86858 0 736000 -515.87076 -515.87076 -26.679872 -21.583516 -7.8507082 -50.605393 -515.87076 0 736100 -515.87087 -515.87087 -0.58551689 -0.75294885 -0.4745262 -0.52907562 -515.87087 0 736200 -515.87087 -515.87087 -0.29427968 -0.55869846 0.62158502 -0.9457256 -515.87087 0 736272 -515.87087 -515.87087 -0.05677792 -0.028191821 -0.086303263 -0.055838677 -515.87087 0 Loop time of 0.300948 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 = -515.868583761 -515.870874029 -515.870874029 Force two-norm initial, final = 0.840907 8.84132e-05 Force max component initial, final = 0.712703 6.82433e-05 Final line search alpha, max atom move = 1 6.82433e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24042 | 0.24042 | 0.24042 | 0.0 | 79.89 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 9.00 Comm | 0.0097113 | 0.0097113 | 0.0097113 | 0.0 | 3.23 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.09 Other | | 0.02341 | | | 7.78 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 = 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 : 736272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736272 -515.8252 -515.8252 479.42109 185.45585 360.0823 892.72513 -515.8252 0 736300 -515.82707 -515.82707 -7.2768475 -13.016347 -34.713282 25.899087 -515.82707 0 736400 -515.8273 -515.8273 -2.9569308 -10.759203 -0.12620396 2.0146147 -515.8273 0 736500 -515.8273 -515.8273 0.14192161 0.088290098 0.098203972 0.23927077 -515.8273 0 736600 -515.8273 -515.8273 0.040162426 0.1223244 0.072490066 -0.074327192 -515.8273 0 736687 -515.8273 -515.8273 0.016407544 0.046363383 0.026868334 -0.024009085 -515.8273 0 Loop time of 0.381607 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825199808 -515.827299355 -515.827299355 Force two-norm initial, final = 0.79703 4.88249e-05 Force max component initial, final = 0.705933 3.66731e-05 Final line search alpha, max atom move = 1 3.66731e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30513 | 0.30513 | 0.30513 | 0.0 | 79.96 Neigh | 0.033435 | 0.033435 | 0.033435 | 0.0 | 8.76 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 3.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.09 Other | | 0.03042 | | | 7.97 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: 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 = 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 : 736687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736687 -515.79344 -515.79344 334.02377 -55.263045 258.95521 798.37914 -515.79344 0 736700 -515.79447 -515.79447 -237.41242 -432.92734 -128.50585 -150.80408 -515.79447 0 736800 -515.79493 -515.79493 3.3217842 -4.1752547 9.428287 4.7123203 -515.79493 0 736900 -515.79494 -515.79494 0.039792639 0.27813635 -0.06629122 -0.092467212 -515.79494 0 737000 -515.79494 -515.79494 0.41421729 0.1588906 0.11434386 0.9694174 -515.79494 0 737100 -515.79494 -515.79494 0.29214048 0.01678091 0.34823294 0.51140758 -515.79494 0 737177 -515.79494 -515.79494 -0.02569196 -0.026459414 -0.027248644 -0.023367824 -515.79494 0 Loop time of 0.419841 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793443427 -515.794935915 -515.794935915 Force two-norm initial, final = 0.679986 3.5432e-05 Force max component initial, final = 0.631535 2.15597e-05 Final line search alpha, max atom move = 1 2.15597e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35365 | 0.35365 | 0.35365 | 0.0 | 84.23 Neigh | 0.018981 | 0.018981 | 0.018981 | 0.0 | 4.52 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.99 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03418 | | | 8.14 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: 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 = 49 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 : 737177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737177 -515.77065 -515.77065 249.73221 -147.15959 173.70844 722.64779 -515.77065 0 737200 -515.77151 -515.77151 -260.46981 -201.485 -234.87413 -345.0503 -515.77151 0 737300 -515.77172 -515.77172 3.4059053 1.2657572 11.264993 -2.3130348 -515.77172 0 737400 -515.77172 -515.77172 1.107293 2.9556843 -3.4738515 3.8400461 -515.77172 0 737500 -515.77172 -515.77172 -0.010653021 -0.29470168 0.31450533 -0.051762718 -515.77172 0 737600 -515.77172 -515.77172 -0.0012391738 -0.00061903763 0.00058397513 -0.0036824588 -515.77172 0 737700 -515.77172 -515.77172 -2.0965658e-06 -5.0039302e-05 4.0740131e-05 3.009474e-06 -515.77172 0 737800 -515.77172 -515.77172 -7.6811455e-08 1.4416902e-07 1.2707501e-07 -5.0167839e-07 -515.77172 0 737823 -515.77172 -515.77172 3.7172141e-08 7.2404892e-08 -1.6856448e-08 5.5967979e-08 -515.77172 0 Loop time of 0.558469 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770646749 -515.771724818 -515.771724818 Force two-norm initial, final = 0.608022 7.85033e-11 Force max component initial, final = 0.571773 5.73043e-11 Final line search alpha, max atom move = 1 5.73043e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46579 | 0.46579 | 0.46579 | 0.0 | 83.40 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 5.34 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 3.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.04522 | | | 8.10 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: 19510 ave 19510 max 19510 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 : 737823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737823 -515.75797 -515.75797 258.34631 -19.619253 109.85753 684.80064 -515.75797 0 737900 -515.75877 -515.75877 -52.617492 -99.708018 25.683075 -83.827534 -515.75877 0 738000 -515.75879 -515.75879 -1.6087715 1.0927016 -0.41433509 -5.5046809 -515.75879 0 738100 -515.75879 -515.75879 0.13868189 0.24395804 0.23081197 -0.058724346 -515.75879 0 738200 -515.75879 -515.75879 -0.0036751123 0.04063367 -0.024691988 -0.026967019 -515.75879 0 738300 -515.75879 -515.75879 -2.9148799e-05 0.0007387955 -0.00092883346 0.00010259157 -515.75879 0 738327 -515.75879 -515.75879 2.0422669e-06 6.4717868e-06 -6.5724834e-06 6.2274973e-06 -515.75879 0 Loop time of 0.425127 on 1 procs for 504 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 = -515.757971826 -515.758793535 -515.758793535 Force two-norm initial, final = 0.554347 2.42306e-08 Force max component initial, final = 0.541935 5.68471e-09 Final line search alpha, max atom move = 1 5.68471e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35476 | 0.35476 | 0.35476 | 0.0 | 83.45 Neigh | 0.022284 | 0.022284 | 0.022284 | 0.0 | 5.24 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 3.08 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.11 Other | | 0.03444 | | | 8.10 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: 19510 ave 19510 max 19510 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 : 738327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738327 -515.75656 -515.75656 246.08868 101.97274 38.895307 597.398 -515.75656 0 738400 -515.75715 -515.75715 -3.0776591 3.540166 -45.664043 32.890899 -515.75715 0 738500 -515.75716 -515.75716 -0.71057245 -1.3263296 -0.98072463 0.17533688 -515.75716 0 738600 -515.75716 -515.75716 0.040951283 0.077853926 0.20027923 -0.15527931 -515.75716 0 738700 -515.75716 -515.75716 -0.005931107 -0.0094233227 -0.0022904902 -0.0060795082 -515.75716 0 738800 -515.75716 -515.75716 -0.00012525311 -0.00013305879 -0.00012950524 -0.00011319529 -515.75716 0 738844 -515.75716 -515.75716 2.5730122e-06 -1.1825142e-06 6.6567029e-06 2.2448479e-06 -515.75716 0 Loop time of 0.437644 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756557955 -515.757164532 -515.757164532 Force two-norm initial, final = 0.483608 5.84198e-09 Force max component initial, final = 0.472861 5.27053e-09 Final line search alpha, max atom move = 1 5.27053e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 84.14 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 4.52 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 3.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03576 | | | 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: 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 = 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 : 738844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738844 -515.76565 -515.76565 203.97271 208.78268 -31.845774 434.98122 -515.76565 0 738900 -515.7659 -515.7659 -16.838105 -11.573162 -20.669127 -18.272025 -515.7659 0 739000 -515.76592 -515.76592 0.25565675 -0.62777347 1.8354807 -0.44073696 -515.76592 0 739100 -515.76592 -515.76592 -0.0054490428 -0.018870927 0.014725274 -0.012201476 -515.76592 0 739183 -515.76592 -515.76592 -0.00062902429 -0.0023684178 0.00025477667 0.00022656821 -515.76592 0 Loop time of 0.314652 on 1 procs for 339 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 = -515.765649306 -515.765920729 -515.765920729 Force two-norm initial, final = 0.38507 2.02754e-06 Force max component initial, final = 0.344379 1.87525e-06 Final line search alpha, max atom move = 1 1.87525e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26082 | 0.26082 | 0.26082 | 0.0 | 82.89 Neigh | 0.017053 | 0.017053 | 0.017053 | 0.0 | 5.42 Comm | 0.0097139 | 0.0097139 | 0.0097139 | 0.0 | 3.09 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.11 Other | | 0.02667 | | | 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: 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 = 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 : 739183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739183 -515.78251 -515.78251 101.98717 231.46074 -113.21739 187.71816 -515.78251 0 739200 -515.78262 -515.78262 4.5184394 9.3727809 5.3543482 -1.1718108 -515.78262 0 739300 -515.78263 -515.78263 0.094831282 0.69438084 -1.1513695 0.74148247 -515.78263 0 739400 -515.78263 -515.78263 -0.12500707 -0.48210894 -0.076522578 0.18361032 -515.78263 0 739450 -515.78263 -515.78263 0.050020353 0.06768539 0.078930366 0.0034453031 -515.78263 0 Loop time of 0.227322 on 1 procs for 267 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78250755 -515.782629245 -515.782629245 Force two-norm initial, final = 0.258866 8.34147e-05 Force max component initial, final = 0.183277 6.25082e-05 Final line search alpha, max atom move = 1 6.25082e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19229 | 0.19229 | 0.19229 | 0.0 | 84.59 Neigh | 0.0085404 | 0.0085404 | 0.0085404 | 0.0 | 3.76 Comm | 0.0069122 | 0.0069122 | 0.0069122 | 0.0 | 3.04 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.11 Other | | 0.01928 | | | 8.48 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: 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 = 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 : 739450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739450 -515.80658 -515.80658 -103.05069 -2.3325896 -199.11498 -107.7045 -515.80658 0 739500 -515.80694 -515.80694 -11.989241 -22.596435 -12.862988 -0.50830077 -515.80694 0 739600 -515.80695 -515.80695 -0.025129772 -0.2657326 -0.28255632 0.4728996 -515.80695 0 739700 -515.80695 -515.80695 0.044274805 0.023815395 0.055161187 0.053847833 -515.80695 0 739800 -515.80695 -515.80695 0.0022194666 -0.028627318 0.055170043 -0.019884325 -515.80695 0 739880 -515.80695 -515.80695 2.1919163e-05 3.6406461e-05 8.4336224e-06 2.0917406e-05 -515.80695 0 Loop time of 0.356929 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806576703 -515.806946022 -515.806946022 Force two-norm initial, final = 0.206454 1.50359e-07 Force max component initial, final = 0.157674 3.15683e-08 Final line search alpha, max atom move = 1 3.15683e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30676 | 0.30676 | 0.30676 | 0.0 | 85.95 Neigh | 0.008558 | 0.008558 | 0.008558 | 0.0 | 2.40 Comm | 0.010599 | 0.010599 | 0.010599 | 0.0 | 2.97 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.03057 | | | 8.57 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 = 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 : 739880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739880 -515.84008 -515.84008 -301.50681 -252.77465 -290.63337 -361.1124 -515.84008 0 739900 -515.84094 -515.84094 -93.106278 -105.94172 2.0959046 -175.47302 -515.84094 0 740000 -515.841 -515.841 -2.4786502 -1.9928102 -1.368499 -4.0746415 -515.841 0 740100 -515.841 -515.841 -0.0065219136 -0.42465082 -0.41899374 0.82407881 -515.841 0 740200 -515.841 -515.841 0.22952173 0.30009154 -0.17784241 0.56631605 -515.841 0 740300 -515.841 -515.841 -0.00057362835 0.00050244218 -0.0014023271 -0.00082100013 -515.841 0 740349 -515.841 -515.841 0.0022704609 0.00088688477 0.0039272224 0.0019972755 -515.841 0 Loop time of 0.395926 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840078132 -515.841004422 -515.841004422 Force two-norm initial, final = 0.442565 4.03744e-06 Force max component initial, final = 0.285932 3.10905e-06 Final line search alpha, max atom move = 1 3.10905e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33158 | 0.33158 | 0.33158 | 0.0 | 83.75 Neigh | 0.018748 | 0.018748 | 0.018748 | 0.0 | 4.74 Comm | 0.012208 | 0.012208 | 0.012208 | 0.0 | 3.08 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.10 Other | | 0.03293 | | | 8.32 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 = 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 : 740349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740349 -515.88232 -515.88232 -348.417 -215.44391 -344.53272 -485.27436 -515.88232 0 740400 -515.88342 -515.88342 -6.9675382 11.473737 -28.967796 -3.4085558 -515.88342 0 740500 -515.88347 -515.88347 -0.95468437 -1.4608375 0.77908632 -2.1823019 -515.88347 0 740600 -515.88347 -515.88347 -1.2395733 -2.9360975 -0.48306248 -0.29956009 -515.88347 0 740700 -515.88347 -515.88347 -0.27461626 -0.2226561 -0.33128606 -0.26990661 -515.88347 0 740800 -515.88347 -515.88347 -0.010926647 -0.0066423647 0.02877527 -0.054912846 -515.88347 0 740900 -515.88347 -515.88347 -1.436739e-05 -6.6107811e-05 -4.5806074e-05 6.8811714e-05 -515.88347 0 740961 -515.88347 -515.88347 4.3462976e-07 -9.3857029e-07 -1.2172776e-06 3.4597372e-06 -515.88347 0 Loop time of 0.527094 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 = -515.882320671 -515.883474147 -515.883474147 Force two-norm initial, final = 0.524609 6.40694e-09 Force max component initial, final = 0.384164 2.73859e-09 Final line search alpha, max atom move = 1 2.73859e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43886 | 0.43886 | 0.43886 | 0.0 | 83.26 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 5.27 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.07 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.04363 | | | 8.28 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: 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 : 740961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740961 -515.92456 -515.92456 -252.2966 43.200621 -348.52672 -451.5637 -515.92456 0 741000 -515.92535 -515.92535 -61.298617 -43.437122 -82.322182 -58.136547 -515.92535 0 741100 -515.9254 -515.9254 -4.2964699 -5.012364 -3.128295 -4.7487508 -515.9254 0 741200 -515.9254 -515.9254 -1.6416187 -1.3907355 -2.4928299 -1.0412907 -515.9254 0 741300 -515.9254 -515.9254 -1.1741 -0.78132834 -0.73424113 -2.0067305 -515.9254 0 741400 -515.9254 -515.9254 0.12198018 -0.026658514 0.3173842 0.075214864 -515.9254 0 741500 -515.9254 -515.9254 0.019278802 0.031097456 -0.0035238142 0.030262765 -515.9254 0 741575 -515.9254 -515.9254 -0.044927843 -0.053808111 -0.043275756 -0.037699663 -515.9254 0 Loop time of 0.524073 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924558827 -515.925399286 -515.925399286 Force two-norm initial, final = 0.470631 7.70515e-05 Force max component initial, final = 0.357391 4.25761e-05 Final line search alpha, max atom move = 1 4.25761e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44118 | 0.44118 | 0.44118 | 0.0 | 84.18 Neigh | 0.022565 | 0.022565 | 0.022565 | 0.0 | 4.31 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 3.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04367 | | | 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: 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 = 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 : 741575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741575 -515.95491 -515.95491 -123.46021 260.39335 -333.9758 -296.79817 -515.95491 0 741600 -515.95523 -515.95523 24.551669 45.356593 6.382741 21.915673 -515.95523 0 741700 -515.95526 -515.95526 -3.1853064 -3.0312027 -4.5855998 -1.9391166 -515.95526 0 741800 -515.95526 -515.95526 0.27311655 0.0082130503 1.0200529 -0.20891633 -515.95526 0 741900 -515.95526 -515.95526 -0.63173113 -0.60666622 0.084368602 -1.3728958 -515.95526 0 742000 -515.95526 -515.95526 -0.014150595 -0.11906669 0.05691746 0.019697443 -515.95526 0 742100 -515.95526 -515.95526 0.017665682 0.013304108 0.01964019 0.020052749 -515.95526 0 742175 -515.95526 -515.95526 0.0030293262 0.00344463 0.0023305566 0.0033127921 -515.95526 0 Loop time of 0.50081 on 1 procs for 600 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 = -515.954913477 -515.955259433 -515.955259433 Force two-norm initial, final = 0.416704 4.84541e-06 Force max component initial, final = 0.264279 2.72513e-06 Final line search alpha, max atom move = 1 2.72513e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4278 | 0.4278 | 0.4278 | 0.0 | 85.42 Neigh | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.03 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 2.97 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04237 | | | 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: 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 = 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 : 742175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742175 -515.9634 -515.9634 21.941924 394.57466 -287.408 -41.340882 -515.9634 0 742200 -515.96346 -515.96346 5.4905168 6.1954618 1.2356163 9.0404722 -515.96346 0 742300 -515.96346 -515.96346 0.23075192 0.21494624 0.33323671 0.1440728 -515.96346 0 742400 -515.96346 -515.96346 0.056743368 0.11384659 0.017728805 0.03865471 -515.96346 0 742500 -515.96346 -515.96346 0.0025107585 0.011137428 0.0073217677 -0.01092692 -515.96346 0 742600 -515.96346 -515.96346 4.7223894e-05 5.2947571e-05 4.4652064e-05 4.4072045e-05 -515.96346 0 742646 -515.96346 -515.96346 1.7706314e-08 9.4168566e-08 2.9959196e-08 -7.1008819e-08 -515.96346 0 Loop time of 0.376684 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963403138 -515.963456438 -515.963456438 Force two-norm initial, final = 0.387786 9.32552e-10 Force max component initial, final = 0.312207 2.26803e-10 Final line search alpha, max atom move = 1 2.26803e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 87.83 Neigh | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.40 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 2.89 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.03297 | | | 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: 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 : 742646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742646 -515.94375 -515.94375 164.36589 455.1151 -208.19467 246.17724 -515.94375 0 742700 -515.94401 -515.94401 -1.3084933 1.8961749 -4.9918769 -0.82977795 -515.94401 0 742800 -515.94401 -515.94401 1.3510495 3.3544426 -0.72356927 1.422275 -515.94401 0 742900 -515.94401 -515.94401 1.4583531 1.3388692 2.4962589 0.5399313 -515.94401 0 743000 -515.94401 -515.94401 0.98520916 1.0073443 1.2471577 0.70112544 -515.94401 0 743100 -515.94401 -515.94401 0.13325489 0.37238075 -0.025611791 0.052995714 -515.94401 0 743164 -515.94401 -515.94401 0.024043832 0.018200347 0.032989632 0.020941517 -515.94401 0 Loop time of 0.430835 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 = -515.943747611 -515.944012771 -515.944012771 Force two-norm initial, final = 0.446584 4.98959e-05 Force max component initial, final = 0.360113 2.61096e-05 Final line search alpha, max atom move = 1 2.61096e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37054 | 0.37054 | 0.37054 | 0.0 | 86.00 Neigh | 0.010014 | 0.010014 | 0.010014 | 0.0 | 2.32 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03696 | | | 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: 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 : 743164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743164 -515.89457 -515.89457 271.01672 450.77548 -111.80801 474.08269 -515.89457 0 743200 -515.89557 -515.89557 -2.2824484 -8.9314966 3.6749233 -1.5907718 -515.89557 0 743300 -515.89563 -515.89563 0.30911681 0.2237152 0.1276663 0.57596892 -515.89563 0 743400 -515.89563 -515.89563 0.02990664 0.12955591 0.025925233 -0.065761221 -515.89563 0 743500 -515.89563 -515.89563 -0.0045040418 0.044374915 0.015421317 -0.073308358 -515.89563 0 743600 -515.89563 -515.89563 0.0022076686 -0.0017833914 -0.012288028 0.020694425 -515.89563 0 743662 -515.89563 -515.89563 4.3628025e-05 0.00021014579 0.0004162261 -0.00049548781 -515.89563 0 Loop time of 0.408536 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 = -515.89456578 -515.89563491 -515.89563491 Force two-norm initial, final = 0.545934 5.40991e-07 Force max component initial, final = 0.375159 3.92115e-07 Final line search alpha, max atom move = 1 3.92115e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 85.81 Neigh | 0.0099356 | 0.0099356 | 0.0099356 | 0.0 | 2.43 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 3.00 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.10 Other | | 0.0353 | | | 8.64 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 = 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 : 743662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743662 -515.81908 -515.81908 336.44301 384.59231 -33.974047 658.71077 -515.81908 0 743700 -515.82133 -515.82133 96.837366 80.058617 -27.7008 238.15428 -515.82133 0 743800 -515.82145 -515.82145 0.59192845 2.5933265 1.0226872 -1.8402283 -515.82145 0 743900 -515.82145 -515.82145 1.2345043 1.0528187 1.100213 1.5504812 -515.82145 0 744000 -515.82145 -515.82145 0.23658655 0.24106819 -0.0089154002 0.47760686 -515.82145 0 744100 -515.82145 -515.82145 -0.056506063 -0.2414648 -0.030797939 0.10274455 -515.82145 0 744200 -515.82145 -515.82145 -0.0010787442 -0.0035196365 0.00095958348 -0.00067617942 -515.82145 0 744247 -515.82145 -515.82145 0.00026123104 0.00017493358 0.0028615853 -0.0022528258 -515.82145 0 Loop time of 0.504202 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 = -515.819079846 -515.821453319 -515.821453319 Force two-norm initial, final = 0.644428 3.81308e-06 Force max component initial, final = 0.521365 2.26565e-06 Final line search alpha, max atom move = 1 2.26565e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 83.84 Neigh | 0.022309 | 0.022309 | 0.022309 | 0.0 | 4.42 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 3.12 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.11 Other | | 0.04278 | | | 8.48 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 = 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 : 744247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744247 -515.72256 -515.72256 366.39982 250.92314 9.8997294 838.37659 -515.72256 0 744300 -515.72621 -515.72621 -15.212032 -3.588297 -8.0128533 -34.034945 -515.72621 0 744400 -515.72629 -515.72629 -1.4755332 -3.839861 -0.3920248 -0.19471371 -515.72629 0 744500 -515.72629 -515.72629 0.52820281 0.18982952 1.8348916 -0.4401127 -515.72629 0 744600 -515.72629 -515.72629 0.0050313184 -0.08854003 0.07156969 0.032064295 -515.72629 0 744700 -515.72629 -515.72629 0.00077182175 -0.0029244357 0.0052802479 -4.0346891e-05 -515.72629 0 744724 -515.72629 -515.72629 -4.7956517e-05 -0.00033116745 0.00027767572 -9.0377819e-05 -515.72629 0 Loop time of 0.415034 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722560783 -515.726291618 -515.726291618 Force two-norm initial, final = 0.748035 6.729e-07 Force max component initial, final = 0.663755 2.62271e-07 Final line search alpha, max atom move = 1 2.62271e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33718 | 0.33718 | 0.33718 | 0.0 | 81.24 Neigh | 0.029918 | 0.029918 | 0.029918 | 0.0 | 7.21 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 3.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.10 Other | | 0.03407 | | | 8.21 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 = 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 : 744724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744724 -515.6104 -515.6104 390.53425 127.11345 50.973062 993.51625 -515.6104 0 744800 -515.61551 -515.61551 -5.1881879 39.507964 -119.85688 64.784354 -515.61551 0 744900 -515.6156 -515.6156 3.1934155 5.8739118 0.61494895 3.0913859 -515.6156 0 745000 -515.6156 -515.6156 2.2919654 0.69080588 3.3590394 2.8260508 -515.6156 0 745100 -515.6156 -515.6156 -0.05172744 0.052378606 -0.75995741 0.55239649 -515.6156 0 745200 -515.6156 -515.6156 0.056502385 0.064408228 0.058316732 0.046782194 -515.6156 0 745300 -515.6156 -515.6156 0.048564387 0.016408065 0.071208414 0.05807668 -515.6156 0 745400 -515.6156 -515.6156 0.008669617 -0.0039590752 0.024458769 0.0055091574 -515.6156 0 745500 -515.6156 -515.6156 -0.0044425526 -0.0070218271 -0.0022667028 -0.0040391278 -515.6156 0 745538 -515.6156 -515.6156 -1.4632905e-05 0.00030709095 8.4739724e-05 -0.00043572939 -515.6156 0 Loop time of 0.68701 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61039515 -515.615599638 -515.615599638 Force two-norm initial, final = 0.859031 5.38167e-07 Force max component initial, final = 0.786824 3.45072e-07 Final line search alpha, max atom move = 1 3.45072e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57376 | 0.57376 | 0.57376 | 0.0 | 83.52 Neigh | 0.034458 | 0.034458 | 0.034458 | 0.0 | 5.02 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05665 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 745538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745538 -515.49091 -515.49091 414.95042 39.107214 98.893526 1106.8505 -515.49091 0 745600 -515.49701 -515.49701 19.620282 34.314439 13.646858 10.899551 -515.49701 0 745700 -515.49723 -515.49723 -0.38864987 -1.4910652 -2.718438 3.0435536 -515.49723 0 745800 -515.49723 -515.49723 0.20187245 0.38160358 0.26015604 -0.036142283 -515.49723 0 745900 -515.49723 -515.49723 -0.0050970953 -0.0026960241 -0.0026675092 -0.0099277526 -515.49723 0 746000 -515.49723 -515.49723 1.2458878e-05 1.0179827e-05 -3.0500037e-06 3.0246809e-05 -515.49723 0 746001 -515.49723 -515.49723 0.0001404738 3.1808468e-05 0.0014680083 -0.0010783954 -515.49723 0 Loop time of 0.411601 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.49091068 -515.497228255 -515.497228255 Force two-norm initial, final = 0.949946 1.45023e-06 Force max component initial, final = 0.876906 1.16344e-06 Final line search alpha, max atom move = 1 1.16344e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32863 | 0.32863 | 0.32863 | 0.0 | 79.84 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 8.64 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 3.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03323 | | | 8.07 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 = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746001 -515.36929 -515.36929 321.90777 -181.15472 46.401949 1100.4761 -515.36929 0 746100 -515.37539 -515.37539 -3.4520791 -7.1817679 -1.7549702 -1.4194993 -515.37539 0 746200 -515.37546 -515.37546 -2.1591795 -7.7585389 5.4667126 -4.1857123 -515.37546 0 746300 -515.37546 -515.37546 -0.036294598 -0.18612882 0.089804795 -0.012559767 -515.37546 0 746400 -515.37546 -515.37546 0.031314715 0.01542663 0.092131886 -0.013614369 -515.37546 0 746401 -515.37546 -515.37546 -0.023381399 -0.033967272 -0.0048727332 -0.031304193 -515.37546 0 Loop time of 0.362355 on 1 procs for 400 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 = -515.369294577 -515.375457169 -515.375457169 Force two-norm initial, final = 0.950481 4.13162e-05 Force max component initial, final = 0.87222 2.69365e-05 Final line search alpha, max atom move = 1 2.69365e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28401 | 0.28401 | 0.28401 | 0.0 | 78.38 Neigh | 0.037363 | 0.037363 | 0.037363 | 0.0 | 10.31 Comm | 0.012216 | 0.012216 | 0.012216 | 0.0 | 3.37 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.10 Other | | 0.02835 | | | 7.82 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 746401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746401 -515.24762 -515.24762 296.38818 -233.54258 26.535472 1096.1717 -515.24762 0 746500 -515.25362 -515.25362 -28.401462 -15.601327 -83.358416 13.755356 -515.25362 0 746600 -515.25364 -515.25364 -0.064590253 1.4227935 -2.7751668 1.1586026 -515.25364 0 746700 -515.25364 -515.25364 -0.085033408 -1.8548794 1.8995431 -0.2997639 -515.25364 0 746800 -515.25364 -515.25364 8.7389837e-05 -0.0012958913 0.0020134789 -0.00045541807 -515.25364 0 746805 -515.25364 -515.25364 -0.011128692 0.0084133624 -0.032165647 -0.0096337912 -515.25364 0 Loop time of 0.358688 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247623895 -515.253638256 -515.253638256 Force two-norm initial, final = 0.95076 2.75984e-05 Force max component initial, final = 0.869132 2.55117e-05 Final line search alpha, max atom move = 1 2.55117e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 79.87 Neigh | 0.032078 | 0.032078 | 0.032078 | 0.0 | 8.94 Comm | 0.011619 | 0.011619 | 0.011619 | 0.0 | 3.24 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.10 Other | | 0.02809 | | | 7.83 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: 19510 ave 19510 max 19510 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 = 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 : 746805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746805 -515.27745 -515.27745 -151.68714 -34.579031 -38.265931 -382.21647 -515.27745 0 746900 -515.27786 -515.27786 -13.540851 -16.618355 -14.106702 -9.8974954 -515.27786 0 747000 -515.27786 -515.27786 -0.61597679 -0.72421927 -0.44152703 -0.68218408 -515.27786 0 747100 -515.27786 -515.27786 -0.35161431 -0.48391832 -0.035498653 -0.53542597 -515.27786 0 747200 -515.27786 -515.27786 -0.014982621 -0.7713342 0.046492556 0.67989378 -515.27786 0 747300 -515.27786 -515.27786 0.047114847 0.081240646 0.050484872 0.0096190229 -515.27786 0 747328 -515.27786 -515.27786 -0.03538913 -0.022607079 -0.051403134 -0.032157178 -515.27786 0 Loop time of 0.459605 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 = -515.27744588 -515.277864114 -515.277864114 Force two-norm initial, final = 0.314069 5.24812e-05 Force max component initial, final = 0.303165 4.07661e-05 Final line search alpha, max atom move = 1 4.07661e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3903 | 0.3903 | 0.3903 | 0.0 | 84.92 Neigh | 0.020815 | 0.020815 | 0.020815 | 0.0 | 4.53 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03509 | | | 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 = 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 : 747328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747328 -515.15632 -515.15632 295.61865 -202.34446 28.408961 1060.7914 -515.15632 0 747400 -515.16163 -515.16163 27.070734 16.831702 50.243066 14.137433 -515.16163 0 747500 -515.16179 -515.16179 3.4108023 3.6546071 3.764548 2.8132518 -515.16179 0 747600 -515.16179 -515.16179 0.4977997 -0.80995646 1.8836808 0.41967475 -515.16179 0 747700 -515.16179 -515.16179 -2.9116486 -4.2216557 -2.1617575 -2.3515327 -515.16179 0 747800 -515.16179 -515.16179 -0.039865829 -0.021906438 -0.045493279 -0.052197769 -515.16179 0 747900 -515.16179 -515.16179 -0.0046250622 -0.0047056743 -0.011661865 0.0024923531 -515.16179 0 747938 -515.16179 -515.16179 -0.0007255873 -0.0024988325 0.00075106534 -0.00042899475 -515.16179 0 Loop time of 0.54971 on 1 procs for 610 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 = -515.156320619 -515.161788427 -515.161788427 Force two-norm initial, final = 0.913643 2.10481e-06 Force max component initial, final = 0.841276 1.98276e-06 Final line search alpha, max atom move = 1 1.98276e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45701 | 0.45701 | 0.45701 | 0.0 | 83.14 Neigh | 0.031331 | 0.031331 | 0.031331 | 0.0 | 5.70 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.99 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04426 | | | 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 = 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 : 747938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747938 -515.05093 -515.05093 340.16902 -94.271621 74.165777 1040.6129 -515.05093 0 748000 -515.05591 -515.05591 7.1094172 2.3195079 -26.863688 45.872432 -515.05591 0 748100 -515.05613 -515.05613 -1.7703888 -5.357222 -0.27961747 0.32567301 -515.05613 0 748200 -515.05613 -515.05613 1.0442867 0.48047071 1.5925719 1.0598175 -515.05613 0 748300 -515.05613 -515.05613 0.41282754 0.34864492 1.3805461 -0.49070841 -515.05613 0 748400 -515.05613 -515.05613 -0.00067057511 0.0015593406 0.0066175955 -0.010188661 -515.05613 0 748500 -515.05613 -515.05613 -0.00050832862 -2.1952846e-05 -0.00044081978 -0.0010622132 -515.05613 0 748509 -515.05613 -515.05613 -7.5635668e-05 -2.1950787e-05 -9.8268525e-05 -0.00010668769 -515.05613 0 Loop time of 0.509809 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050930953 -515.056132044 -515.056132044 Force two-norm initial, final = 0.882961 1.30194e-07 Force max component initial, final = 0.825587 8.46383e-08 Final line search alpha, max atom move = 1 8.46383e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41935 | 0.41935 | 0.41935 | 0.0 | 82.26 Neigh | 0.034467 | 0.034467 | 0.034467 | 0.0 | 6.76 Comm | 0.015371 | 0.015371 | 0.015371 | 0.0 | 3.02 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.04001 | | | 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 = 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 : 748509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748509 -514.96207 -514.96207 406.57665 86.714102 118.3909 1014.6249 -514.96207 0 748600 -514.96686 -514.96686 -52.313174 -5.3888497 -63.227093 -88.323578 -514.96686 0 748700 -514.967 -514.967 1.7072693 1.7760986 1.5765001 1.7692093 -514.967 0 748800 -514.967 -514.967 -0.14159468 -0.69241604 0.31341948 -0.045787468 -514.967 0 748900 -514.967 -514.967 0.00346509 0.0074885108 -0.0018465796 0.0047533387 -514.967 0 748906 -514.967 -514.967 0.0036829667 0.012465642 -0.0070454235 0.005628682 -514.967 0 Loop time of 0.371445 on 1 procs for 397 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 = -514.96207444 -514.967001392 -514.967001392 Force two-norm initial, final = 0.858792 1.3623e-05 Force max component initial, final = 0.805319 9.89919e-06 Final line search alpha, max atom move = 1 9.89919e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28532 | 0.28532 | 0.28532 | 0.0 | 76.81 Neigh | 0.046148 | 0.046148 | 0.046148 | 0.0 | 12.42 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 3.30 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.10 Other | | 0.02728 | | | 7.34 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: 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 = 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 : 748906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748906 -514.89566 -514.89566 480.50186 302.04843 157.94482 981.51234 -514.89566 0 749000 -514.90024 -514.90024 9.9225456 46.701713 3.8012354 -20.735312 -514.90024 0 749100 -514.90028 -514.90028 -0.90826647 -3.3567394 -0.33832604 0.97026599 -514.90028 0 749200 -514.90028 -514.90028 0.076359366 0.25014421 0.14551028 -0.16657639 -514.90028 0 749220 -514.90028 -514.90028 -0.10030293 -0.12318998 -0.080074469 -0.097644348 -514.90028 0 Loop time of 0.294691 on 1 procs for 314 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 = -514.895655045 -514.900277264 -514.900277264 Force two-norm initial, final = 0.861017 0.000145505 Force max component initial, final = 0.779435 9.78768e-05 Final line search alpha, max atom move = 1 9.78768e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22658 | 0.22658 | 0.22658 | 0.0 | 76.89 Neigh | 0.036429 | 0.036429 | 0.036429 | 0.0 | 12.36 Comm | 0.0096364 | 0.0096364 | 0.0096364 | 0.0 | 3.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.09 Other | | 0.02173 | | | 7.37 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: 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 = 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 : 749220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749220 -514.85465 -514.85465 445.68727 301.2438 177.44745 858.37055 -514.85465 0 749300 -514.858 -514.858 -5.2609917 -21.218806 -53.836496 59.272327 -514.858 0 749400 -514.85807 -514.85807 7.9663628 21.491809 4.5080182 -2.1007387 -514.85807 0 749500 -514.85807 -514.85807 -0.28622952 -1.3341178 0.060350918 0.41507832 -514.85807 0 749600 -514.85807 -514.85807 -0.0057013043 -0.0039511665 -0.0069208086 -0.0062319377 -514.85807 0 749616 -514.85807 -514.85807 0.0016262371 -0.0061129535 0.0014577 0.0095339646 -514.85807 0 Loop time of 0.368082 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.854653202 -514.858074126 -514.858074126 Force two-norm initial, final = 0.761845 1.76159e-05 Force max component initial, final = 0.682051 7.57609e-06 Final line search alpha, max atom move = 1 7.57609e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28729 | 0.28729 | 0.28729 | 0.0 | 78.05 Neigh | 0.042014 | 0.042014 | 0.042014 | 0.0 | 11.41 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 3.19 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.10 Other | | 0.02664 | | | 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: 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 = 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 : 749616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749616 -514.83247 -514.83247 263.9363 37.917491 147.12206 606.76935 -514.83247 0 749700 -514.83391 -514.83391 -2.6402315 -38.857862 29.460621 1.4765466 -514.83391 0 749800 -514.83401 -514.83401 -3.3437376 -1.7890641 -8.0671256 -0.175023 -514.83401 0 749900 -514.83402 -514.83402 0.70517358 1.7979114 1.1217585 -0.80414921 -514.83402 0 750000 -514.83402 -514.83402 -0.017178153 -0.22566393 0.17646126 -0.0023317874 -514.83402 0 750100 -514.83402 -514.83402 0.00021253247 -0.00065668537 -0.00043468206 0.0017289649 -514.83402 0 750101 -514.83402 -514.83402 -0.0098924399 0.0070561064 -0.020627353 -0.016106073 -514.83402 0 Loop time of 0.432223 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 = -514.83246865 -514.83401636 -514.83401636 Force two-norm initial, final = 0.511843 2.18402e-05 Force max component initial, final = 0.482397 1.64046e-05 Final line search alpha, max atom move = 1 1.64046e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35295 | 0.35295 | 0.35295 | 0.0 | 81.66 Neigh | 0.032222 | 0.032222 | 0.032222 | 0.0 | 7.45 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 3.05 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03333 | | | 7.71 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: 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 = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750101 -514.82248 -514.82248 148.55257 22.85393 65.478151 357.32561 -514.82248 0 750200 -514.82295 -514.82295 -2.8692426 -2.2720976 -1.6229871 -4.7126432 -514.82295 0 750300 -514.82295 -514.82295 0.026384318 0.12815451 -0.25669784 0.20769629 -514.82295 0 750400 -514.82295 -514.82295 -0.035055465 0.031035066 -0.24718977 0.11098831 -514.82295 0 750500 -514.82295 -514.82295 0.47347413 0.39790316 0.61781702 0.40470222 -514.82295 0 750566 -514.82295 -514.82295 -0.016569501 -0.021153017 -0.0052497458 -0.02330574 -514.82295 0 Loop time of 0.413268 on 1 procs for 465 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 = -514.822481634 -514.822950425 -514.822950425 Force two-norm initial, final = 0.296566 2.55868e-05 Force max component initial, final = 0.284182 1.85349e-05 Final line search alpha, max atom move = 1 1.85349e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34142 | 0.34142 | 0.34142 | 0.0 | 82.62 Neigh | 0.026201 | 0.026201 | 0.026201 | 0.0 | 6.34 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 3.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.03274 | | | 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: 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 = 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 : 750566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750566 -514.8226 -514.8226 22.258582 19.41754 -2.6920076 50.050213 -514.8226 0 750600 -514.82261 -514.82261 1.3464789 1.1995412 1.3308439 1.5090516 -514.82261 0 750700 -514.82261 -514.82261 0.033177337 0.010930746 0.021202138 0.067399126 -514.82261 0 750785 -514.82261 -514.82261 -0.019400836 -0.014397818 -0.022495464 -0.021309227 -514.82261 0 Loop time of 0.18307 on 1 procs for 219 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 = -514.822597834 -514.822606169 -514.822606169 Force two-norm initial, final = 0.043622 4.51751e-05 Force max component initial, final = 0.0398125 1.78946e-05 Final line search alpha, max atom move = 1 1.78946e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16058 | 0.16058 | 0.16058 | 0.0 | 87.72 Neigh | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 1.29 Comm | 0.0051017 | 0.0051017 | 0.0051017 | 0.0 | 2.79 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.10 Other | | 0.0148 | | | 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: 19518 ave 19518 max 19518 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 : 750785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750785 -514.83192 -514.83192 -99.684538 13.349028 -53.019084 -259.38356 -514.83192 0 750800 -514.83208 -514.83208 -35.202034 -13.000139 -66.38102 -26.224942 -514.83208 0 750900 -514.83214 -514.83214 1.0635411 2.4401918 -0.72414965 1.4745812 -514.83214 0 751000 -514.83214 -514.83214 0.82584795 -0.15298652 1.8677349 0.76279544 -514.83214 0 751100 -514.83214 -514.83214 0.27406872 0.59713473 0.10592126 0.11915018 -514.83214 0 751200 -514.83214 -514.83214 0.00064376076 0.0073355044 -0.0012559758 -0.0041482463 -514.83214 0 751247 -514.83214 -514.83214 0.0034499397 -0.0030302714 0.01414556 -0.00076546944 -514.83214 0 Loop time of 0.39445 on 1 procs for 462 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 = -514.831924337 -514.832141352 -514.832141352 Force two-norm initial, final = 0.215567 1.17527e-05 Force max component initial, final = 0.206332 1.12512e-05 Final line search alpha, max atom move = 1 1.12512e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33943 | 0.33943 | 0.33943 | 0.0 | 86.05 Neigh | 0.011435 | 0.011435 | 0.011435 | 0.0 | 2.90 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 2.83 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.11 Other | | 0.03188 | | | 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: 19494 ave 19494 max 19494 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 : 751247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751247 -514.85139 -514.85139 -224.71073 1.532216 -134.00505 -541.65936 -514.85139 0 751300 -514.85233 -514.85233 -18.648103 -100.34546 -79.092951 123.4941 -514.85233 0 751400 -514.8524 -514.8524 -0.95229352 -0.67888291 -1.0862233 -1.0917743 -514.8524 0 751500 -514.85241 -514.85241 0.0065151091 0.21682034 0.14171575 -0.33899076 -514.85241 0 751600 -514.85241 -514.85241 0.11938023 0.070159332 -0.085738762 0.37372013 -514.85241 0 751700 -514.85241 -514.85241 0.028871526 0.020988892 0.030722197 0.034903489 -514.85241 0 751769 -514.85241 -514.85241 -0.00071643702 -0.0020999506 0.00081508512 -0.00086444557 -514.85241 0 Loop time of 0.469589 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.851385979 -514.852405348 -514.852405348 Force two-norm initial, final = 0.454641 1.92655e-06 Force max component initial, final = 0.430824 1.66975e-06 Final line search alpha, max atom move = 1 1.66975e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3826 | 0.3826 | 0.3826 | 0.0 | 81.48 Neigh | 0.036255 | 0.036255 | 0.036255 | 0.0 | 7.72 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.05 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.03588 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 751769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751769 -514.88386 -514.88386 -394.22303 -157.58502 -194.0911 -830.99296 -514.88386 0 751800 -514.88611 -514.88611 22.463673 -108.18311 114.04947 61.524664 -514.88611 0 751900 -514.88656 -514.88656 1.7201035 0.56484185 2.8411408 1.7543279 -514.88656 0 752000 -514.88657 -514.88657 0.61100719 -0.79548639 1.2800574 1.3484506 -514.88657 0 752100 -514.88657 -514.88657 1.6953904 0.93842288 2.704875 1.4428734 -514.88657 0 752200 -514.88657 -514.88657 -0.017868085 0.0099410728 -0.16837684 0.10483151 -514.88657 0 752300 -514.88657 -514.88657 -0.0014811496 -0.0019617912 -0.0014789828 -0.001002675 -514.88657 0 752400 -514.88657 -514.88657 -3.3584758e-05 -0.00023405267 0.00017508498 -4.1786584e-05 -514.88657 0 752441 -514.88657 -514.88657 5.095804e-05 0.00013665906 -7.2020392e-05 8.8235446e-05 -514.88657 0 Loop time of 0.60119 on 1 procs for 672 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883856573 -514.886569488 -514.886569488 Force two-norm initial, final = 0.708763 1.42888e-07 Force max component initial, final = 0.660782 1.08617e-07 Final line search alpha, max atom move = 1 1.08617e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50334 | 0.50334 | 0.50334 | 0.0 | 83.72 Neigh | 0.03092 | 0.03092 | 0.03092 | 0.0 | 5.14 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 2.95 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.0484 | | | 8.05 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: 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 = 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 : 752441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752441 -514.9376 -514.9376 -564.06016 -376.63601 -204.15257 -1111.3919 -514.9376 0 752500 -514.94235 -514.94235 6.0901895 9.8548669 18.202489 -9.7867876 -514.94235 0 752600 -514.94278 -514.94278 0.62490811 -0.69023815 1.2989155 1.266047 -514.94278 0 752700 -514.94278 -514.94278 -0.52476563 -0.51356326 -0.28279941 -0.77793421 -514.94278 0 752800 -514.94278 -514.94278 -0.013496405 -0.071322194 -0.097477375 0.12831035 -514.94278 0 752900 -514.94278 -514.94278 0.007307318 -0.0032425387 -0.006742626 0.031907119 -514.94278 0 752931 -514.94278 -514.94278 -0.0023116349 -0.00079130072 -0.0014119122 -0.0047316917 -514.94278 0 Loop time of 0.506266 on 1 procs for 490 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937597503 -514.942781604 -514.942781604 Force two-norm initial, final = 0.974136 5.45699e-06 Force max component initial, final = 0.883334 3.76042e-06 Final line search alpha, max atom move = 1 3.76042e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41191 | 0.41191 | 0.41191 | 0.0 | 81.36 Neigh | 0.036043 | 0.036043 | 0.036043 | 0.0 | 7.12 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 3.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04215 | | | 8.33 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: 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 = 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 : 752931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752931 -515.01702 -515.01702 -548.85126 -236.63161 -175.16208 -1234.7601 -515.01702 0 753000 -515.02305 -515.02305 18.779027 23.580615 32.349743 0.40672404 -515.02305 0 753100 -515.02327 -515.02327 3.6613549 1.5363245 7.6779514 1.7697888 -515.02327 0 753200 -515.02328 -515.02328 -1.8195733 -0.33994128 1.4024252 -6.5212038 -515.02328 0 753300 -515.02328 -515.02328 0.16905895 0.16985573 0.014709833 0.3226113 -515.02328 0 753400 -515.02328 -515.02328 0.0051758703 -0.016055982 -0.033152308 0.064735901 -515.02328 0 753500 -515.02328 -515.02328 6.386191e-06 -0.0001013911 -0.00018513561 0.00030568529 -515.02328 0 753547 -515.02328 -515.02328 -1.1251218e-07 6.3756533e-07 2.4834428e-06 -3.4585446e-06 -515.02328 0 Loop time of 0.678711 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017019802 -515.023281133 -515.023281133 Force two-norm initial, final = 1.04299 1.72271e-08 Force max component initial, final = 0.980742 4.21582e-09 Final line search alpha, max atom move = 1 4.21582e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54396 | 0.54396 | 0.54396 | 0.0 | 80.15 Neigh | 0.056786 | 0.056786 | 0.056786 | 0.0 | 8.37 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 3.07 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05635 | | | 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: 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 = 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 : 753547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753547 -515.11675 -515.11675 -487.53293 -36.260732 -130.55955 -1295.7785 -515.11675 0 753600 -515.12299 -515.12299 21.056053 -8.5028888 16.779483 54.891563 -515.12299 0 753700 -515.12339 -515.12339 -42.59163 -47.9825 -5.6918327 -74.100558 -515.12339 0 753800 -515.1234 -515.1234 0.61454651 1.5030609 -1.3813056 1.7218843 -515.1234 0 753900 -515.1234 -515.1234 -0.90627046 2.4428103 -8.8893098 3.7276881 -515.1234 0 754000 -515.1234 -515.1234 0.021938697 0.026669282 0.020628308 0.018518501 -515.1234 0 754100 -515.1234 -515.1234 -7.8237569e-05 -0.00023992586 -1.7325846e-05 2.2539003e-05 -515.1234 0 754200 -515.1234 -515.1234 -1.3971142e-06 1.478328e-05 -9.6034725e-06 -9.3711498e-06 -515.1234 0 754300 -515.1234 -515.1234 -3.0541187e-07 3.2668078e-06 2.9738451e-06 -7.1568885e-06 -515.1234 0 754314 -515.1234 -515.1234 3.1222648e-07 -2.4979441e-07 7.8441912e-07 4.0205475e-07 -515.1234 0 Loop time of 0.979916 on 1 procs for 767 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 = -515.116747171 -515.123396741 -515.123396741 Force two-norm initial, final = 1.07492 8.54075e-10 Force max component initial, final = 1.02855 6.22332e-10 Final line search alpha, max atom move = 1 6.22332e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76195 | 0.76195 | 0.76195 | 0.0 | 77.76 Neigh | 0.090711 | 0.090711 | 0.090711 | 0.0 | 9.26 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 2.25 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Other | | 0.1043 | | | 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: 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 = 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 : 754314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754314 -515.23007 -515.23007 -442.18184 96.230954 -82.462689 -1340.3138 -515.23007 0 754400 -515.23691 -515.23691 -69.813956 -82.754999 -78.865048 -47.821819 -515.23691 0 754500 -515.237 -515.237 -2.9934926 -0.83081667 4.254938 -12.404599 -515.237 0 754600 -515.237 -515.237 -0.31072511 -0.8899149 0.14766382 -0.18992425 -515.237 0 754700 -515.237 -515.237 -0.50236676 -0.33110907 -2.1275479 0.95155668 -515.237 0 754800 -515.237 -515.237 0.041887408 -0.022717529 0.056297393 0.092082361 -515.237 0 754900 -515.237 -515.237 -0.001568813 -0.0098410545 0.0034981775 0.0016364379 -515.237 0 754947 -515.237 -515.237 2.1352858e-05 -0.00012459912 0.0020258928 -0.0018372351 -515.237 0 Loop time of 0.567478 on 1 procs for 633 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 = -515.23006706 -515.236997297 -515.236997297 Force two-norm initial, final = 1.11376 3.14363e-06 Force max component initial, final = 1.06331 1.6065e-06 Final line search alpha, max atom move = 1 1.6065e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47347 | 0.47347 | 0.47347 | 0.0 | 83.43 Neigh | 0.031539 | 0.031539 | 0.031539 | 0.0 | 5.56 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 2.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.04503 | | | 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 = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754947 -515.3506 -515.3506 -411.72799 159.8183 -32.836708 -1362.1656 -515.3506 0 755000 -515.35734 -515.35734 -69.292286 -180.05924 -66.899939 39.082325 -515.35734 0 755100 -515.35764 -515.35764 1.6325605 -1.5858818 6.652912 -0.16934889 -515.35764 0 755200 -515.35765 -515.35765 -1.7612477 -6.4659673 0.85181828 0.33040586 -515.35765 0 755300 -515.35765 -515.35765 0.021492186 -0.2002572 -0.40297097 0.66770473 -515.35765 0 755400 -515.35765 -515.35765 0.0025920538 0.0026933651 0.0052437334 -0.00016093705 -515.35765 0 755461 -515.35765 -515.35765 0.00035227227 0.00042571148 0.00053603667 9.5068649e-05 -515.35765 0 Loop time of 0.466006 on 1 procs for 514 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 = -515.35059723 -515.35764699 -515.35764699 Force two-norm initial, final = 1.13733 1.60421e-06 Force max component initial, final = 1.08013 4.24885e-07 Final line search alpha, max atom move = 1 4.24885e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 82.34 Neigh | 0.031433 | 0.031433 | 0.031433 | 0.0 | 6.75 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.0363 | | | 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 = 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 : 755461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755461 -515.47177 -515.47177 -425.72294 121.61469 -12.300724 -1386.4828 -515.47177 0 755500 -515.47869 -515.47869 50.06353 64.653723 -25.027292 110.56416 -515.47869 0 755600 -515.47918 -515.47918 -3.4562385 1.0448184 -14.900939 3.4874047 -515.47918 0 755700 -515.47919 -515.47919 1.3407514 7.041756 -2.5499187 -0.46958301 -515.47919 0 755800 -515.47919 -515.47919 3.2653544 6.4065491 3.8978759 -0.50836166 -515.47919 0 755900 -515.47919 -515.47919 -0.12376841 -0.12596041 -0.14108317 -0.10426164 -515.47919 0 756000 -515.47919 -515.47919 -0.019715718 -0.036528744 -0.013189571 -0.0094288388 -515.47919 0 756100 -515.47919 -515.47919 -0.0042740316 -0.008013917 0.00034935148 -0.0051575292 -515.47919 0 756200 -515.47919 -515.47919 -3.6283724e-05 0.00057369064 0.00064054745 -0.0013230893 -515.47919 0 756229 -515.47919 -515.47919 0.00038598919 0.00066822085 0.00043557828 5.4168431e-05 -515.47919 0 Loop time of 0.710484 on 1 procs for 768 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 = -515.471765059 -515.479194065 -515.479194065 Force two-norm initial, final = 1.15545 6.34649e-07 Force max component initial, final = 1.09894 5.29309e-07 Final line search alpha, max atom move = 1 5.29309e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58353 | 0.58353 | 0.58353 | 0.0 | 82.13 Neigh | 0.048556 | 0.048556 | 0.048556 | 0.0 | 6.83 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 3.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.11 Other | | 0.05588 | | | 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: 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 = 115 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756229 -515.5926 -515.5926 -648.41051 -161.99018 -88.529544 -1694.7118 -515.5926 0 756300 -515.60282 -515.60282 -178.93592 -290.30463 -121.77527 -124.72787 -515.60282 0 756400 -515.60304 -515.60304 -6.6274629 -15.81321 -2.7181068 -1.3510719 -515.60304 0 756500 -515.60304 -515.60304 0.16575367 0.20501753 0.56359087 -0.27134738 -515.60304 0 756600 -515.60304 -515.60304 1.112722 0.857751 0.74724525 1.7331697 -515.60304 0 756700 -515.60304 -515.60304 0.06890573 0.1265828 0.02993008 0.050204313 -515.60304 0 756800 -515.60304 -515.60304 0.020946804 0.033554916 -0.0058919237 0.035177421 -515.60304 0 756900 -515.60304 -515.60304 0.0022999835 -0.0095468902 0.0077319368 0.008714904 -515.60304 0 757000 -515.60304 -515.60304 4.681979e-06 4.6410888e-05 5.3050565e-05 -8.5415517e-05 -515.60304 0 757027 -515.60304 -515.60304 -1.8666273e-06 -1.5084714e-06 -2.2014687e-06 -1.8899418e-06 -515.60304 0 Loop time of 0.689694 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592596665 -515.603040659 -515.603040659 Force two-norm initial, final = 1.40267 6.91534e-09 Force max component initial, final = 1.34265 1.74301e-09 Final line search alpha, max atom move = 1 1.74301e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57758 | 0.57758 | 0.57758 | 0.0 | 83.74 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 5.41 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.93 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.0537 | | | 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: 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 = 97 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757027 -515.71915 -515.71915 -714.50686 -261.89087 -77.396163 -1804.2335 -515.71915 0 757100 -515.72947 -515.72947 113.86914 76.174138 69.268988 196.16429 -515.72947 0 757200 -515.72975 -515.72975 -1.6156423 7.6377524 -1.080199 -11.40448 -515.72975 0 757300 -515.72975 -515.72975 0.12897099 -0.51559317 0.62817898 0.27432717 -515.72975 0 757400 -515.72975 -515.72975 0.00084967832 -0.020123496 -0.0042047549 0.026877286 -515.72975 0 757498 -515.72975 -515.72975 1.1493143e-07 1.1062412e-05 -7.5168016e-06 -3.2008161e-06 -515.72975 0 Loop time of 0.428431 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719147643 -515.729749724 -515.729749724 Force two-norm initial, final = 1.49404 1.09334e-08 Force max component initial, final = 1.42849 8.75205e-09 Final line search alpha, max atom move = 1 8.75205e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 79.98 Neigh | 0.039424 | 0.039424 | 0.039424 | 0.0 | 9.20 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 3.13 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.10 Other | | 0.03244 | | | 7.57 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: 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 = 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 : 757498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757498 -515.83897 -515.83897 -598.95115 -263.02861 5.5417387 -1539.3666 -515.83897 0 757500 -515.83937 -515.83937 -152.48875 -247.01708 -282.4266 71.977418 -515.83937 0 757600 -515.84599 -515.84599 -38.832181 -36.209781 -91.341193 11.05443 -515.84599 0 757700 -515.84605 -515.84605 1.3795133 1.6575492 5.1231846 -2.642194 -515.84605 0 757800 -515.84605 -515.84605 -0.39975784 -2.7236914 -0.78610381 2.3105217 -515.84605 0 757900 -515.84605 -515.84605 -0.077188194 0.39231337 0.22668102 -0.85055898 -515.84605 0 758000 -515.84605 -515.84605 0.25085718 -0.023863497 0.40333006 0.37310498 -515.84605 0 758100 -515.84605 -515.84605 0.061576844 -0.015986226 0.10675488 0.09396188 -515.84605 0 758200 -515.84605 -515.84605 0.083815477 0.16710192 0.01617653 0.068167978 -515.84605 0 758291 -515.84605 -515.84605 0.00018364537 -0.0016243321 0.0021675887 7.6795079e-06 -515.84605 0 Loop time of 0.693269 on 1 procs for 793 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 = -515.838971696 -515.846053226 -515.846053226 Force two-norm initial, final = 1.27962 2.28165e-06 Force max component initial, final = 1.218 1.71419e-06 Final line search alpha, max atom move = 1 1.71419e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57806 | 0.57806 | 0.57806 | 0.0 | 83.38 Neigh | 0.039191 | 0.039191 | 0.039191 | 0.0 | 5.65 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 2.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.05462 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 102 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 : 758291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758291 -515.93527 -515.93527 -521.99856 -409.0725 35.423743 -1192.3469 -515.93527 0 758300 -515.9382 -515.9382 517.50184 796.44335 250.38657 505.67559 -515.9382 0 758400 -515.93944 -515.93944 -15.268143 -7.6546553 -31.309452 -6.8403213 -515.93944 0 758500 -515.93949 -515.93949 -7.0949291 -9.5157284 -10.404006 -1.3650527 -515.93949 0 758600 -515.93949 -515.93949 -1.9526996 -0.44753893 -0.31294853 -5.0976112 -515.93949 0 758700 -515.93949 -515.93949 0.089491737 0.12457138 0.035734613 0.10816922 -515.93949 0 758800 -515.93949 -515.93949 0.11969504 0.16904701 0.029749481 0.16028862 -515.93949 0 758877 -515.93949 -515.93949 0.00019658285 -0.0071938319 0.015783868 -0.0080002875 -515.93949 0 Loop time of 0.534424 on 1 procs for 586 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 = -515.935274 -515.93949106 -515.93949106 Force two-norm initial, final = 1.03339 1.73336e-05 Force max component initial, final = 0.942985 1.24774e-05 Final line search alpha, max atom move = 1 1.24774e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42894 | 0.42894 | 0.42894 | 0.0 | 80.26 Neigh | 0.048068 | 0.048068 | 0.048068 | 0.0 | 8.99 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 3.10 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04023 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 758877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758877 -516.00042 -516.00042 -401.4423 -513.86171 109.41993 -799.88513 -516.00042 0 758900 -516.00204 -516.00204 -121.91968 -170.64536 -83.659169 -111.45452 -516.00204 0 759000 -516.00231 -516.00231 -0.33780223 -0.44248042 -5.769581 5.1986547 -516.00231 0 759100 -516.00232 -516.00232 4.6486271 7.5834852 1.806663 4.555733 -516.00232 0 759200 -516.00232 -516.00232 -1.2982617 -1.3880311 0.80026538 -3.3070193 -516.00232 0 759300 -516.00232 -516.00232 0.74958762 0.58504485 0.37752656 1.2861915 -516.00232 0 759400 -516.00232 -516.00232 0.060235059 0.036114086 0.083787466 0.060803624 -516.00232 0 759500 -516.00232 -516.00232 0.059622523 0.0064942024 0.11322509 0.059148275 -516.00232 0 759600 -516.00232 -516.00232 0.23965688 0.37796437 0.18284574 0.15816052 -516.00232 0 759607 -516.00232 -516.00232 -0.0022440765 -0.0051127693 -0.0073140097 0.0056945496 -516.00232 0 Loop time of 0.634684 on 1 procs for 730 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 = -516.000423305 -516.002317096 -516.002317096 Force two-norm initial, final = 0.779418 1.70773e-05 Force max component initial, final = 0.632369 5.78007e-06 Final line search alpha, max atom move = 1 5.78007e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53356 | 0.53356 | 0.53356 | 0.0 | 84.07 Neigh | 0.031897 | 0.031897 | 0.031897 | 0.0 | 5.03 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 2.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.0499 | | | 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: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 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 : 759607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759607 -516.02934 -516.02934 -233.94065 -543.61996 226.81402 -385.01601 -516.02934 0 759700 -516.02981 -516.02981 22.207324 37.757848 11.885243 16.978882 -516.02981 0 759800 -516.02982 -516.02982 0.042156416 2.2445124 -0.83600972 -1.2820334 -516.02982 0 759900 -516.02982 -516.02982 0.062238149 0.62782793 -1.0044062 0.56329275 -516.02982 0 760000 -516.02982 -516.02982 0.074489143 0.056202401 0.084617675 0.082647353 -516.02982 0 760059 -516.02982 -516.02982 -0.0033890769 -0.0034289668 -0.0044677791 -0.0022704847 -516.02982 0 Loop time of 0.399988 on 1 procs for 452 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 = -516.029343759 -516.029816657 -516.029816657 Force two-norm initial, final = 0.563474 6.70681e-06 Force max component initial, final = 0.429661 3.53011e-06 Final line search alpha, max atom move = 1 3.53011e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33804 | 0.33804 | 0.33804 | 0.0 | 84.51 Neigh | 0.018017 | 0.018017 | 0.018017 | 0.0 | 4.50 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 2.88 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.10 Other | | 0.03191 | | | 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: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760059 -516.02233 -516.02233 -66.847549 -531.27802 328.64491 2.0904629 -516.02233 0 760100 -516.02241 -516.02241 0.051458402 0.15479042 0.37942217 -0.37983738 -516.02241 0 760164 -516.02241 -516.02241 -0.014358134 -0.015968316 -0.020381824 -0.006724261 -516.02241 0 Loop time of 0.0909791 on 1 procs for 105 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 = -516.022329996 -516.022405892 -516.022405892 Force two-norm initial, final = 0.493701 2.12959e-05 Force max component initial, final = 0.419848 1.61033e-05 Final line search alpha, max atom move = 1 1.61033e-05 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079843 | 0.079843 | 0.079843 | 0.0 | 87.76 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.85 Comm | 0.002584 | 0.002584 | 0.002584 | 0.0 | 2.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.10 Other | | 0.007666 | | | 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: 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 : 760164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760164 -515.98548 -515.98548 92.474825 -456.15279 396.66212 336.91514 -515.98548 0 760200 -515.98587 -515.98587 -19.471431 -21.960675 -9.8980478 -26.555569 -515.98587 0 760300 -515.98589 -515.98589 -0.32494079 -1.6849211 2.2782245 -1.5681258 -515.98589 0 760400 -515.98589 -515.98589 -1.1374792 -2.3099277 0.23071603 -1.333226 -515.98589 0 760500 -515.98589 -515.98589 -0.19380598 -0.44206029 0.084256987 -0.22361464 -515.98589 0 760600 -515.98589 -515.98589 -0.0027100366 0.0057553207 0.0093209866 -0.023206417 -515.98589 0 760681 -515.98589 -515.98589 2.9167922e-05 -0.00017769954 0.00021167259 5.3530717e-05 -515.98589 0 Loop time of 0.457405 on 1 procs for 517 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 = -515.985479606 -515.985893599 -515.985893599 Force two-norm initial, final = 0.55342 2.26261e-07 Force max component initial, final = 0.360466 1.6725e-07 Final line search alpha, max atom move = 1 1.6725e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39415 | 0.39415 | 0.39415 | 0.0 | 86.17 Neigh | 0.01114 | 0.01114 | 0.01114 | 0.0 | 2.44 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 2.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.03857 | | | 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: 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 = 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 : 760681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760681 -515.92918 -515.92918 253.06926 -284.88366 432.38066 611.7108 -515.92918 0 760700 -515.93017 -515.93017 27.413273 -123.04637 159.24809 46.038105 -515.93017 0 760800 -515.93031 -515.93031 11.121672 28.002485 17.023033 -11.660503 -515.93031 0 760900 -515.93031 -515.93031 -0.0056913028 2.0709831 -3.0831463 0.99508928 -515.93031 0 761000 -515.93031 -515.93031 -0.72123018 -1.4691289 -1.0210146 0.32645295 -515.93031 0 761100 -515.93031 -515.93031 -0.1472974 -0.2496489 -0.12550407 -0.066739228 -515.93031 0 761150 -515.93031 -515.93031 -0.00018952865 0.00083200534 0.0018997436 -0.0033003349 -515.93031 0 Loop time of 0.408638 on 1 procs for 469 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 = -515.929177161 -515.930314515 -515.930314515 Force two-norm initial, final = 0.650698 3.28578e-06 Force max component initial, final = 0.483422 2.6081e-06 Final line search alpha, max atom move = 1 2.6081e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34168 | 0.34168 | 0.34168 | 0.0 | 83.62 Neigh | 0.021954 | 0.021954 | 0.021954 | 0.0 | 5.37 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 2.96 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.11 Other | | 0.03238 | | | 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: 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 = 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 : 761150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761150 -515.86634 -515.86634 414.23834 -18.681746 439.13482 822.26193 -515.86634 0 761200 -515.86823 -515.86823 19.040051 147.15351 -52.701647 -37.331713 -515.86823 0 761300 -515.8683 -515.8683 1.1202996 2.1019786 2.1093469 -0.85042669 -515.8683 0 761400 -515.8683 -515.8683 1.3000998 -0.089753563 1.625417 2.364636 -515.8683 0 761500 -515.8683 -515.8683 0.17452462 0.35361618 -0.053976709 0.2239344 -515.8683 0 761600 -515.8683 -515.8683 0.0037240944 0.028013063 -0.021174563 0.0043337841 -515.8683 0 761700 -515.8683 -515.8683 0.0066301021 0.058115612 -0.054248567 0.016023261 -515.8683 0 761737 -515.8683 -515.8683 0.0017918141 0.011528754 -0.0048947586 -0.0012585535 -515.8683 0 Loop time of 0.51646 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86634045 -515.868302245 -515.868302245 Force two-norm initial, final = 0.76204 2.06717e-05 Force max component initial, final = 0.649923 9.11554e-06 Final line search alpha, max atom move = 1 9.11554e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4355 | 0.4355 | 0.4355 | 0.0 | 84.32 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 4.47 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 2.94 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04206 | | | 8.14 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: 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 : 761737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761737 -515.80957 -515.80957 511.34883 194.16762 403.83724 936.04164 -515.80957 0 761800 -515.81192 -515.81192 -1.6700609 -21.042652 21.596466 -5.5639968 -515.81192 0 761900 -515.81204 -515.81204 -5.6217213 -2.7420294 -6.1341142 -7.9890201 -515.81204 0 762000 -515.81204 -515.81204 1.8641596 1.0923231 4.4163525 0.083803275 -515.81204 0 762100 -515.81204 -515.81204 -0.082711618 0.21429986 -0.26553082 -0.19690389 -515.81204 0 762200 -515.81204 -515.81204 -0.00231078 -0.00043804627 0.00062980751 -0.0071241011 -515.81204 0 762232 -515.81204 -515.81204 -0.00039006395 -0.0007568763 -0.0046246468 0.0042113312 -515.81204 0 Loop time of 0.443298 on 1 procs for 495 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 = -515.809573813 -515.812043006 -515.812043006 Force two-norm initial, final = 0.846767 5.22182e-06 Force max component initial, final = 0.740061 3.65759e-06 Final line search alpha, max atom move = 1 3.65759e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36371 | 0.36371 | 0.36371 | 0.0 | 82.05 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 6.88 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.03509 | | | 7.92 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: 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 = 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 : 762232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762232 -515.76538 -515.76538 455.92538 131.83661 318.51342 917.4261 -515.76538 0 762300 -515.76756 -515.76756 3.9957999 12.229531 0.53981077 -0.78194161 -515.76756 0 762400 -515.76759 -515.76759 0.11711716 -0.23584702 0.20804278 0.37915573 -515.76759 0 762500 -515.76759 -515.76759 0.54569152 0.7223711 -0.032716604 0.94742007 -515.76759 0 762600 -515.76759 -515.76759 0.70484334 0.39586237 0.74273613 0.97593154 -515.76759 0 762700 -515.76759 -515.76759 -0.020111187 -0.02437149 -0.023421909 -0.012540163 -515.76759 0 762762 -515.76759 -515.76759 8.6197051e-05 0.00017111516 -0.00010748595 0.00019496195 -515.76759 0 Loop time of 0.45633 on 1 procs for 530 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765380108 -515.767593617 -515.767593617 Force two-norm initial, final = 0.797037 4.80634e-07 Force max component initial, final = 0.725598 1.54198e-07 Final line search alpha, max atom move = 1 1.54198e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 84.36 Neigh | 0.020626 | 0.020626 | 0.020626 | 0.0 | 4.52 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 2.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.10 Other | | 0.0369 | | | 8.09 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: 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 : 762762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762762 -515.73382 -515.73382 351.36938 -19.015392 234.86519 838.25834 -515.73382 0 762800 -515.73533 -515.73533 -6.3252164 -4.4746236 -23.40863 8.9076046 -515.73533 0 762900 -515.73549 -515.73549 9.2178363 0.58066354 9.8983888 17.174457 -515.73549 0 763000 -515.73549 -515.73549 -1.088357 -4.9020436 5.6967797 -4.059807 -515.73549 0 763100 -515.73549 -515.73549 1.0365961 -1.0122663 3.0711513 1.0509031 -515.73549 0 763200 -515.73549 -515.73549 -0.48722562 -0.66260334 -0.21550092 -0.58357261 -515.73549 0 763300 -515.73549 -515.73549 -0.14597348 0.045151409 -0.14562423 -0.33744763 -515.73549 0 763400 -515.73549 -515.73549 -0.13119884 -0.051010703 -0.20900313 -0.13358268 -515.73549 0 763500 -515.73549 -515.73549 0.18511265 0.097574219 0.12223164 0.3355321 -515.73549 0 763557 -515.73549 -515.73549 0.0022883207 0.0057947058 -0.00022441871 0.001294675 -515.73549 0 Loop time of 0.690689 on 1 procs for 795 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 = -515.733820024 -515.735492184 -515.735492184 Force two-norm initial, final = 0.704079 5.18038e-06 Force max component initial, final = 0.663204 4.586e-06 Final line search alpha, max atom move = 1 4.586e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 82.93 Neigh | 0.042428 | 0.042428 | 0.042428 | 0.0 | 6.14 Comm | 0.020517 | 0.020517 | 0.020517 | 0.0 | 2.97 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.05409 | | | 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: 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 = 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 : 763557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763557 -515.71262 -515.71262 266.09228 -121.38874 168.03743 751.62813 -515.71262 0 763600 -515.71364 -515.71364 -26.860745 -51.354999 -11.777116 -17.450119 -515.71364 0 763700 -515.71375 -515.71375 -4.861249 -7.1557609 -4.0597627 -3.3682233 -515.71375 0 763800 -515.71375 -515.71375 -1.3719313 -1.4460189 -1.3659065 -1.3038683 -515.71375 0 763900 -515.71375 -515.71375 -1.0035526 -1.0470396 -0.59902422 -1.3645939 -515.71375 0 764000 -515.71375 -515.71375 -0.084221965 -0.07800472 -0.080858275 -0.0938029 -515.71375 0 764100 -515.71375 -515.71375 -0.0039542604 -0.011626045 0.03284837 -0.033085106 -515.71375 0 764200 -515.71375 -515.71375 -0.004652345 0.021397907 5.6106415e-05 -0.035411048 -515.71375 0 764236 -515.71375 -515.71375 -0.0010915322 -0.0038250132 -0.001220442 0.0017708586 -515.71375 0 Loop time of 0.597861 on 1 procs for 679 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 = -515.712618306 -515.713747697 -515.713747697 Force two-norm initial, final = 0.625739 4.19119e-06 Force max component initial, final = 0.594823 3.02791e-06 Final line search alpha, max atom move = 1 3.02791e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50104 | 0.50104 | 0.50104 | 0.0 | 83.81 Neigh | 0.03044 | 0.03044 | 0.03044 | 0.0 | 5.09 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.97 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.10 Other | | 0.04789 | | | 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 = 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 : 764236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764236 -515.7021 -515.7021 250.74861 -13.743129 98.466215 667.52273 -515.7021 0 764300 -515.70291 -515.70291 -3.5066915 -39.591161 4.3508186 24.720268 -515.70291 0 764400 -515.70296 -515.70296 -1.4785152 -3.991664 -0.2232287 -0.22065299 -515.70296 0 764500 -515.70296 -515.70296 -0.42923221 -1.1725128 -1.9819108 1.8667269 -515.70296 0 764600 -515.70296 -515.70296 0.10931793 -0.79806173 0.51368145 0.61233406 -515.70296 0 764700 -515.70296 -515.70296 -0.0066992743 -0.087243987 -0.011386708 0.078532872 -515.70296 0 764710 -515.70296 -515.70296 0.017527692 0.024502154 0.012645189 0.015435734 -515.70296 0 Loop time of 0.463015 on 1 procs for 474 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 = -515.702096321 -515.70296024 -515.70296024 Force two-norm initial, final = 0.539336 3.11679e-05 Force max component initial, final = 0.528375 1.93995e-05 Final line search alpha, max atom move = 1 1.93995e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38665 | 0.38665 | 0.38665 | 0.0 | 83.51 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 5.00 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 2.93 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.03911 | | | 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 = 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 : 764710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764710 -515.70302 -515.70302 218.15811 98.466391 32.696331 523.3116 -515.70302 0 764800 -515.70341 -515.70341 -10.034475 -1.8737588 -45.007455 16.777791 -515.70341 0 764900 -515.70345 -515.70345 -0.8284364 -1.413479 -3.665211 2.5933808 -515.70345 0 765000 -515.70345 -515.70345 -0.57497423 -0.50525509 -0.9141158 -0.30555179 -515.70345 0 765100 -515.70345 -515.70345 -0.19863645 -0.57558061 -0.33657903 0.3162503 -515.70345 0 765142 -515.70345 -515.70345 -0.0023593873 -0.053540199 0.031050568 0.015411468 -515.70345 0 Loop time of 0.430778 on 1 procs for 432 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 = -515.703024428 -515.703445293 -515.703445293 Force two-norm initial, final = 0.424866 5.17662e-05 Force max component initial, final = 0.414323 4.23959e-05 Final line search alpha, max atom move = 1 4.23959e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34902 | 0.34902 | 0.34902 | 0.0 | 81.02 Neigh | 0.032341 | 0.032341 | 0.032341 | 0.0 | 7.51 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 3.10 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.03551 | | | 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 = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765142 -515.71369 -515.71369 154.87668 189.55883 -38.110416 313.18163 -515.71369 0 765200 -515.71383 -515.71383 -13.444755 0.94724069 -31.640273 -9.641233 -515.71383 0 765300 -515.71383 -515.71383 0.027485778 0.08782685 -0.070319527 0.064950011 -515.71383 0 765360 -515.71383 -515.71383 -0.0043910027 -0.030105075 0.0032738022 0.013658265 -515.71383 0 Loop time of 0.216937 on 1 procs for 218 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 = -515.713693892 -515.713831495 -515.713831495 Force two-norm initial, final = 0.293734 4.86797e-05 Force max component initial, final = 0.247998 2.38402e-05 Final line search alpha, max atom move = 1 2.38402e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17971 | 0.17971 | 0.17971 | 0.0 | 82.84 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 5.51 Comm | 0.0066543 | 0.0066543 | 0.0066543 | 0.0 | 3.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.11 Other | | 0.01832 | | | 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: 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 : 765360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765360 -515.73193 -515.73193 61.231086 195.53923 -105.45639 93.610414 -515.73193 0 765400 -515.73205 -515.73205 -2.2732812 -2.6576022 -2.556379 -1.6058624 -515.73205 0 765500 -515.73205 -515.73205 -0.036854857 0.016796418 0.032557953 -0.15991894 -515.73205 0 765600 -515.73205 -515.73205 -0.018713487 0.015509802 -0.0022545267 -0.069395737 -515.73205 0 765625 -515.73205 -515.73205 0.0038936819 0.02633029 -0.0011774289 -0.013471816 -515.73205 0 Loop time of 0.240566 on 1 procs for 265 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 = -515.73192935 -515.732049734 -515.732049734 Force two-norm initial, final = 0.20089 3.66988e-05 Force max component initial, final = 0.154857 2.08514e-05 Final line search alpha, max atom move = 1 2.08514e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2082 | 0.2082 | 0.2082 | 0.0 | 86.55 Neigh | 0.0041473 | 0.0041473 | 0.0041473 | 0.0 | 1.72 Comm | 0.0068653 | 0.0068653 | 0.0068653 | 0.0 | 2.85 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.12 Other | | 0.021 | | | 8.73 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 = 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 : 765625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765625 -515.75836 -515.75836 -112.08611 -22.685028 -174.38445 -139.18885 -515.75836 0 765700 -515.75878 -515.75878 -1.6438452 3.659399 -5.3493446 -3.24159 -515.75878 0 765800 -515.75878 -515.75878 -0.48634001 -1.5286563 -0.3720122 0.44164848 -515.75878 0 765900 -515.75878 -515.75878 0.15120404 -0.12946005 0.22128171 0.36179046 -515.75878 0 766000 -515.75878 -515.75878 0.0044347606 0.017213568 -0.034059736 0.03015045 -515.75878 0 766038 -515.75878 -515.75878 0.0035200509 0.0097301199 -0.0014547726 0.0022848053 -515.75878 0 Loop time of 0.417749 on 1 procs for 413 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 = -515.758355282 -515.758780048 -515.758780048 Force two-norm initial, final = 0.207641 8.28451e-06 Force max component initial, final = 0.138108 7.70531e-06 Final line search alpha, max atom move = 1 7.70531e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35143 | 0.35143 | 0.35143 | 0.0 | 84.13 Neigh | 0.015582 | 0.015582 | 0.015582 | 0.0 | 3.73 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 2.98 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.11 Other | | 0.03776 | | | 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: 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 : 766038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766038 -515.79438 -515.79438 -255.27651 -174.88603 -245.47608 -345.46742 -515.79438 0 766100 -515.79527 -515.79527 -5.3433172 -9.4886377 -0.73174462 -5.8095694 -515.79527 0 766200 -515.79528 -515.79528 2.1110753 2.2974624 0.38055178 3.6552118 -515.79528 0 766300 -515.79528 -515.79528 -0.61215827 -0.068985313 -1.4479776 -0.31951193 -515.79528 0 766400 -515.79528 -515.79528 -0.1716488 -0.14742689 -0.1371554 -0.2303641 -515.79528 0 766415 -515.79528 -515.79528 0.0075851125 0.0043619211 0.017827508 0.00056590864 -515.79528 0 Loop time of 0.360908 on 1 procs for 377 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 = -515.794384011 -515.795280631 -515.795280631 Force two-norm initial, final = 0.390304 3.10549e-05 Force max component initial, final = 0.273575 1.41153e-05 Final line search alpha, max atom move = 1 1.41153e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30031 | 0.30031 | 0.30031 | 0.0 | 83.21 Neigh | 0.018212 | 0.018212 | 0.018212 | 0.0 | 5.05 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 3.05 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.10 Other | | 0.03094 | | | 8.57 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 = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766415 -515.839 -515.839 -332.96471 -199.02454 -304.66546 -495.20413 -515.839 0 766500 -515.84017 -515.84017 -7.2848708 -2.760538 1.2408006 -20.334875 -515.84017 0 766600 -515.84021 -515.84021 -3.6718253 -19.05982 -2.4648502 10.509194 -515.84021 0 766700 -515.84021 -515.84021 0.57215523 0.62204968 0.41577204 0.67864398 -515.84021 0 766800 -515.84021 -515.84021 0.017716755 0.019074327 0.013523291 0.020552647 -515.84021 0 766900 -515.84021 -515.84021 -9.1515424e-05 -0.00020283736 -0.00019128709 0.00011957818 -515.84021 0 766976 -515.84021 -515.84021 -2.7863689e-05 -5.4997768e-05 3.6577742e-05 -6.517104e-05 -515.84021 0 Loop time of 0.574686 on 1 procs for 561 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 = -515.839003992 -515.840208344 -515.840208344 Force two-norm initial, final = 0.511956 7.36636e-08 Force max component initial, final = 0.392078 5.15947e-08 Final line search alpha, max atom move = 1 5.15947e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46999 | 0.46999 | 0.46999 | 0.0 | 81.78 Neigh | 0.0375 | 0.0375 | 0.0375 | 0.0 | 6.53 Comm | 0.017656 | 0.017656 | 0.017656 | 0.0 | 3.07 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.04888 | | | 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 = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766976 -515.88504 -515.88504 -257.82659 21.280656 -307.75909 -487.00134 -515.88504 0 767000 -515.88593 -515.88593 -7.2590806 2.7533756 -21.281098 -3.2495189 -515.88593 0 767100 -515.886 -515.886 -4.9753035 -6.6705914 -4.9464354 -3.3088837 -515.886 0 767200 -515.88601 -515.88601 0.1382961 -0.84278113 -1.0663412 2.3240107 -515.88601 0 767287 -515.88601 -515.88601 0.016360638 0.019266723 0.019258934 0.010556257 -515.88601 0 Loop time of 0.326934 on 1 procs for 311 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 = -515.885039808 -515.886005071 -515.886005071 Force two-norm initial, final = 0.476627 3.12828e-05 Force max component initial, final = 0.385495 1.52472e-05 Final line search alpha, max atom move = 1 1.52472e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25899 | 0.25899 | 0.25899 | 0.0 | 79.22 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 9.21 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 3.20 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.10 Other | | 0.02694 | | | 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: 19494 ave 19494 max 19494 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 : 767287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767287 -515.92119 -515.92119 -121.89607 249.14741 -277.08121 -337.75441 -515.92119 0 767300 -515.92157 -515.92157 10.401037 20.874027 -8.3380623 18.667146 -515.92157 0 767400 -515.92164 -515.92164 0.21319349 -0.71364054 1.5943105 -0.24108951 -515.92164 0 767500 -515.92164 -515.92164 -0.028358536 -0.024644821 -0.02021223 -0.040218557 -515.92164 0 767600 -515.92164 -515.92164 0.0034911246 0.0083239507 -0.018773787 0.02092321 -515.92164 0 767645 -515.92164 -515.92164 -0.023845679 -0.04731466 -0.0023439669 -0.02187841 -515.92164 0 Loop time of 0.350639 on 1 procs for 358 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 = -515.921188775 -515.921644972 -515.921644972 Force two-norm initial, final = 0.408078 4.37769e-05 Force max component initial, final = 0.267306 3.74368e-05 Final line search alpha, max atom move = 1 3.74368e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28981 | 0.28981 | 0.28981 | 0.0 | 82.65 Neigh | 0.020436 | 0.020436 | 0.020436 | 0.0 | 5.83 Comm | 0.010671 | 0.010671 | 0.010671 | 0.0 | 3.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.10 Other | | 0.02928 | | | 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 = 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 : 767645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767645 -515.93735 -515.93735 24.215427 391.37328 -227.14155 -91.585451 -515.93735 0 767700 -515.93742 -515.93742 1.6357647 2.5870595 4.3122846 -1.99205 -515.93742 0 767800 -515.93742 -515.93742 -0.10949664 -0.71724177 -0.26253302 0.65128489 -515.93742 0 767900 -515.93742 -515.93742 -0.0034364267 -0.0057771505 0.0019558538 -0.0064879835 -515.93742 0 768000 -515.93742 -515.93742 0.00055722147 0.00056394917 0.00052509452 0.00058262072 -515.93742 0 768016 -515.93742 -515.93742 7.2520453e-07 -7.2361397e-07 2.5138163e-06 3.8541121e-07 -515.93742 0 Loop time of 0.403433 on 1 procs for 371 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.937350271 -515.937421791 -515.937421791 Force two-norm initial, final = 0.366155 7.89646e-08 Force max component initial, final = 0.309711 2.17394e-08 Final line search alpha, max atom move = 1 2.17394e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33169 | 0.33169 | 0.33169 | 0.0 | 82.22 Neigh | 0.0063207 | 0.0063207 | 0.0063207 | 0.0 | 1.57 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 5.50 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.10 Other | | 0.04276 | | | 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: 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 = 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 : 768016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768016 -515.92693 -515.92693 159.4003 453.22306 -150.00031 174.97817 -515.92693 0 768100 -515.9271 -515.9271 0.09342431 -3.7862152 3.1982392 0.86824901 -515.9271 0 768200 -515.9271 -515.9271 0.074352738 0.38702351 -0.35140643 0.18744113 -515.9271 0 768300 -515.9271 -515.9271 0.0046511486 0.025678868 -0.066370328 0.054644906 -515.9271 0 768331 -515.9271 -515.9271 -0.001088035 -0.022564745 0.016608388 0.0026922516 -515.9271 0 Loop time of 0.290948 on 1 procs for 315 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 = -515.926930991 -515.927098883 -515.927098883 Force two-norm initial, final = 0.405747 2.28034e-05 Force max component initial, final = 0.358658 1.78553e-05 Final line search alpha, max atom move = 1 1.78553e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24877 | 0.24877 | 0.24877 | 0.0 | 85.50 Neigh | 0.0077162 | 0.0077162 | 0.0077162 | 0.0 | 2.65 Comm | 0.008466 | 0.008466 | 0.008466 | 0.0 | 2.91 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02558 | | | 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 = 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 : 768331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768331 -515.88811 -515.88811 243.1316 432.38653 -70.157649 367.16593 -515.88811 0 768400 -515.88888 -515.88888 12.81117 13.240017 31.828832 -6.6353396 -515.88888 0 768500 -515.88889 -515.88889 -1.6045077 0.5353594 -3.1355899 -2.2132926 -515.88889 0 768600 -515.88889 -515.88889 -0.21462571 -0.34326565 -0.12666272 -0.17394875 -515.88889 0 768700 -515.88889 -515.88889 0.60777731 -0.037137177 0.58939293 1.2710762 -515.88889 0 768800 -515.88889 -515.88889 0.0010029371 -0.00087208419 -9.288031e-05 0.0039737759 -515.88889 0 768900 -515.88889 -515.88889 4.979196e-05 6.1889591e-05 -1.5857845e-05 0.00010334413 -515.88889 0 768917 -515.88889 -515.88889 -3.943777e-05 -4.8849061e-05 -3.634627e-05 -3.311798e-05 -515.88889 0 Loop time of 0.530284 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888106386 -515.88889013 -515.88889013 Force two-norm initial, final = 0.470204 7.20731e-08 Force max component initial, final = 0.342204 3.86625e-08 Final line search alpha, max atom move = 1 3.86625e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44976 | 0.44976 | 0.44976 | 0.0 | 84.81 Neigh | 0.017592 | 0.017592 | 0.017592 | 0.0 | 3.32 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 2.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.11 Other | | 0.04642 | | | 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: 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 = 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 : 768917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768917 -515.82268 -515.82268 272.80023 323.09933 -31.383906 526.68526 -515.82268 0 769000 -515.82442 -515.82442 -9.2702152 22.59418 -35.217311 -15.187514 -515.82442 0 769100 -515.82444 -515.82444 -0.94387382 -1.3699716 -2.1888383 0.72718851 -515.82444 0 769200 -515.82444 -515.82444 -1.0868499 -1.5258088 -1.2872674 -0.44747349 -515.82444 0 769300 -515.82444 -515.82444 -0.000677782 0.0012138228 -0.0016192973 -0.0016278716 -515.82444 0 769400 -515.82444 -515.82444 8.8404841e-07 1.9058226e-06 -1.1559054e-06 1.902228e-06 -515.82444 0 769465 -515.82444 -515.82444 -8.4974742e-07 8.3357671e-06 -8.5656382e-06 -2.3193712e-06 -515.82444 0 Loop time of 0.586368 on 1 procs for 548 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822680383 -515.824437298 -515.824437298 Force two-norm initial, final = 0.527672 9.71188e-09 Force max component initial, final = 0.416913 6.78217e-09 Final line search alpha, max atom move = 1 6.78217e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47812 | 0.47812 | 0.47812 | 0.0 | 81.54 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.80 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 5.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05445 | | | 9.29 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 = 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 : 769465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769465 -515.73348 -515.73348 276.74365 155.93649 -26.351001 700.64545 -515.73348 0 769500 -515.73617 -515.73617 41.580818 129.2825 -79.398968 74.85892 -515.73617 0 769600 -515.73637 -515.73637 -7.3423861 3.5992799 -12.765271 -12.861167 -515.73637 0 769700 -515.73637 -515.73637 1.4512682 2.3780905 0.49374893 1.4819651 -515.73637 0 769800 -515.73637 -515.73637 -0.57329699 -0.22727993 -2.0656411 0.57303008 -515.73637 0 769900 -515.73637 -515.73637 0.39969145 0.25114368 0.4845171 0.46341359 -515.73637 0 770000 -515.73637 -515.73637 0.024804543 0.01540504 0.026055859 0.032952731 -515.73637 0 770100 -515.73637 -515.73637 0.018072559 0.027046537 0.015594541 0.011576599 -515.73637 0 770116 -515.73637 -515.73637 -0.0068824141 -0.011545098 -0.0064943781 -0.0026077662 -515.73637 0 Loop time of 0.943529 on 1 procs for 651 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 = -515.733480954 -515.736370042 -515.736370042 Force two-norm initial, final = 0.622134 1.15326e-05 Force max component initial, final = 0.554743 9.14335e-06 Final line search alpha, max atom move = 1 9.14335e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79685 | 0.79685 | 0.79685 | 0.0 | 84.45 Neigh | 0.042359 | 0.042359 | 0.042359 | 0.0 | 4.49 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 2.25 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Other | | 0.08226 | | | 8.72 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: 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 : 770116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770116 -515.6258 -515.6258 347.25775 99.710492 35.820678 906.24209 -515.6258 0 770200 -515.63026 -515.63026 5.6513875 -24.440487 -25.063786 66.458436 -515.63026 0 770300 -515.6303 -515.6303 15.411998 16.001382 16.147181 14.087433 -515.6303 0 770400 -515.6303 -515.6303 -0.061106504 -0.22761911 -0.080604717 0.12490432 -515.6303 0 770463 -515.6303 -515.6303 0.030816723 0.028644992 0.049780948 0.01402423 -515.6303 0 Loop time of 0.363872 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625795923 -515.630296596 -515.630296596 Force two-norm initial, final = 0.785491 6.1302e-05 Force max component initial, final = 0.717702 3.94363e-05 Final line search alpha, max atom move = 1 3.94363e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28479 | 0.28479 | 0.28479 | 0.0 | 78.27 Neigh | 0.036691 | 0.036691 | 0.036691 | 0.0 | 10.08 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.31 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.10 Other | | 0.02994 | | | 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 = 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 : 770463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770463 -515.50929 -515.50929 398.11195 62.077031 75.980137 1056.2787 -515.50929 0 770500 -515.51463 -515.51463 -169.02883 -268.58658 -48.098707 -190.40121 -515.51463 0 770600 -515.51506 -515.51506 -4.6868522 -7.6629577 1.6750888 -8.0726876 -515.51506 0 770700 -515.51507 -515.51507 -0.83119557 -0.60745302 -2.4306072 0.54447346 -515.51507 0 770800 -515.51507 -515.51507 -0.32941695 0.72749406 0.2993301 -2.015075 -515.51507 0 770900 -515.51507 -515.51507 -0.13605998 -0.081671803 -0.21289577 -0.11361237 -515.51507 0 771000 -515.51507 -515.51507 0.00042123244 0.0010256939 -0.011791262 0.012029265 -515.51507 0 771100 -515.51507 -515.51507 2.1159893e-05 6.3722965e-05 -9.4137573e-05 9.3894288e-05 -515.51507 0 771117 -515.51507 -515.51507 -2.3903384e-06 -1.4473547e-07 7.6891343e-06 -1.4715414e-05 -515.51507 0 Loop time of 0.614509 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509289083 -515.515071973 -515.515071973 Force two-norm initial, final = 0.907888 1.58903e-08 Force max component initial, final = 0.836801 1.16574e-08 Final line search alpha, max atom move = 1 1.16574e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49928 | 0.49928 | 0.49928 | 0.0 | 81.25 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 6.97 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 3.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.11 Other | | 0.05234 | | | 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: 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 = 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 : 771117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771117 -515.39036 -515.39036 317.91976 -129.9922 12.969076 1070.7824 -515.39036 0 771200 -515.39608 -515.39608 -34.928894 -77.708008 -2.859772 -24.218904 -515.39608 0 771300 -515.39612 -515.39612 -1.0373025 -5.5038528 -0.9440681 3.3360134 -515.39612 0 771400 -515.39612 -515.39612 2.1380726 4.5508273 1.0558374 0.80755317 -515.39612 0 771500 -515.39612 -515.39612 0.41910259 0.75326765 0.98392032 -0.47988019 -515.39612 0 771572 -515.39612 -515.39612 0.025768405 -0.063653254 0.047775907 0.093182561 -515.39612 0 Loop time of 0.411113 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.390360724 -515.396118912 -515.396118912 Force two-norm initial, final = 0.920006 0.000101032 Force max component initial, final = 0.848622 7.38417e-05 Final line search alpha, max atom move = 1 7.38417e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33747 | 0.33747 | 0.33747 | 0.0 | 82.09 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 6.63 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 3.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.11 Other | | 0.03319 | | | 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: 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 = 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 : 771572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771572 -515.27029 -515.27029 265.89539 -246.49636 -14.868432 1059.051 -515.27029 0 771600 -515.27537 -515.27537 115.58637 148.20695 -33.551286 232.10343 -515.27537 0 771700 -515.27583 -515.27583 1.3201896 -0.23887767 3.6051277 0.59431871 -515.27583 0 771800 -515.27584 -515.27584 3.1716686 4.2758529 1.7748568 3.4642962 -515.27584 0 771868 -515.27584 -515.27584 0.12561452 0.17961179 0.065389363 0.13184239 -515.27584 0 Loop time of 0.304659 on 1 procs for 296 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270291146 -515.275840418 -515.275840418 Force two-norm initial, final = 0.922389 0.00019547 Force max component initial, final = 0.839617 0.000142468 Final line search alpha, max atom move = 1 0.000142468 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23887 | 0.23887 | 0.23887 | 0.0 | 78.40 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 10.26 Comm | 0.0097923 | 0.0097923 | 0.0097923 | 0.0 | 3.21 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.10 Other | | 0.02438 | | | 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 = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771868 -515.30358 -515.30358 -156.25723 -32.536409 -5.7361577 -430.49914 -515.30358 0 771900 -515.30404 -515.30404 22.824314 21.663262 24.448326 22.361355 -515.30404 0 772000 -515.30411 -515.30411 -1.4714774 -8.446539 1.9593469 2.0727599 -515.30411 0 772100 -515.30412 -515.30412 -0.80296888 -1.2237504 -2.771681 1.5865248 -515.30412 0 772200 -515.30412 -515.30412 0.6862269 1.3089832 0.2153535 0.534344 -515.30412 0 772300 -515.30412 -515.30412 0.019471702 -0.2030537 0.07309928 0.18836952 -515.30412 0 772400 -515.30412 -515.30412 0.00038060436 0.0028688986 -0.0010492502 -0.00067783529 -515.30412 0 772431 -515.30412 -515.30412 -9.5216028e-05 -0.0013704383 0.0015132519 -0.00042846167 -515.30412 0 Loop time of 0.516392 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.303575118 -515.304116101 -515.304116101 Force two-norm initial, final = 0.352174 1.67023e-06 Force max component initial, final = 0.341416 1.19992e-06 Final line search alpha, max atom move = 1 1.19992e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44036 | 0.44036 | 0.44036 | 0.0 | 85.28 Neigh | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.28 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.11 Other | | 0.04353 | | | 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: 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 = 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 : 772431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772431 -515.18387 -515.18387 284.44615 -214.51088 24.564377 1043.285 -515.18387 0 772500 -515.18892 -515.18892 129.62024 156.86257 205.54163 26.456525 -515.18892 0 772600 -515.18903 -515.18903 -5.0687074 -2.0363506 -18.097921 4.9281497 -515.18903 0 772700 -515.18903 -515.18903 -1.424584 -2.84042 -0.25905837 -1.1742738 -515.18903 0 772800 -515.18903 -515.18903 -0.010746781 -0.16610557 0.19475968 -0.060894457 -515.18903 0 772852 -515.18903 -515.18903 4.1928052e-05 -0.0034442777 0.0027306081 0.00083945375 -515.18903 0 Loop time of 0.444854 on 1 procs for 421 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 = -515.183869807 -515.189033311 -515.189033311 Force two-norm initial, final = 0.900627 6.48432e-06 Force max component initial, final = 0.827272 2.73248e-06 Final line search alpha, max atom move = 1 2.73248e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3461 | 0.3461 | 0.3461 | 0.0 | 77.80 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 7.80 Comm | 0.028098 | 0.028098 | 0.028098 | 0.0 | 6.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.03544 | | | 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 = 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 : 772852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772852 -515.07827 -515.07827 326.373 -109.71409 63.307411 1025.5257 -515.07827 0 772900 -515.08289 -515.08289 -185.12399 26.938053 -359.60076 -222.70926 -515.08289 0 773000 -515.08318 -515.08318 2.0407176 11.69247 -10.022823 4.4525058 -515.08318 0 773100 -515.08318 -515.08318 -0.67573342 0.41114227 -0.59195566 -1.8463869 -515.08318 0 773200 -515.08319 -515.08319 -0.46277512 -0.4212493 -0.64841369 -0.31866238 -515.08319 0 773300 -515.08319 -515.08319 0.0026502464 0.0035358706 0.001839397 0.0025754717 -515.08319 0 773316 -515.08319 -515.08319 0.00078329031 -0.00034183724 0.00065753073 0.0020341774 -515.08319 0 Loop time of 0.497509 on 1 procs for 464 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 = -515.078268513 -515.083185458 -515.083185458 Force two-norm initial, final = 0.87096 1.81154e-06 Force max component initial, final = 0.813478 1.61348e-06 Final line search alpha, max atom move = 1 1.61348e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38553 | 0.38553 | 0.38553 | 0.0 | 77.49 Neigh | 0.056055 | 0.056055 | 0.056055 | 0.0 | 11.27 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 3.26 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.03906 | | | 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: 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 = 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 : 773316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773316 -514.98811 -514.98811 388.54789 67.570435 101.31484 996.75841 -514.98811 0 773400 -514.9926 -514.9926 -55.343473 -77.27576 -45.113292 -43.641367 -514.9926 0 773500 -514.99274 -514.99274 0.23302607 -4.7525081 1.8322319 3.6193544 -514.99274 0 773600 -514.99274 -514.99274 -1.6856755 -0.41070002 -3.9268276 -0.71949888 -514.99274 0 773700 -514.99274 -514.99274 0.040394776 0.039247458 0.058248629 0.023688243 -514.99274 0 773796 -514.99274 -514.99274 0.022150573 -0.003290529 0.023170598 0.046571652 -514.99274 0 Loop time of 0.493975 on 1 procs for 480 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 = -514.988114179 -514.992741142 -514.992741142 Force two-norm initial, final = 0.841871 6.58068e-05 Force max component initial, final = 0.790979 3.69572e-05 Final line search alpha, max atom move = 1 3.69572e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3939 | 0.3939 | 0.3939 | 0.0 | 79.74 Neigh | 0.042779 | 0.042779 | 0.042779 | 0.0 | 8.66 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 3.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04113 | | | 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: 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 = 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 : 773796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773796 -514.91934 -514.91934 459.80474 281.45411 139.36046 958.59966 -514.91934 0 773800 -514.92059 -514.92059 -543.60961 -1330.0641 -1093.0905 792.32572 -514.92059 0 773900 -514.92362 -514.92362 1.9489373 -5.0109717 -4.6300304 15.487814 -514.92362 0 774000 -514.92365 -514.92365 0.62542923 -1.979895 7.0040116 -3.147829 -514.92365 0 774100 -514.92365 -514.92365 0.17343959 0.49617096 -0.33205507 0.3562029 -514.92365 0 774200 -514.92365 -514.92365 -0.026917801 -0.0090027952 -0.078106868 0.006356261 -514.92365 0 774224 -514.92365 -514.92365 -0.0013455773 -0.002809388 0.0013758677 -0.0026032116 -514.92365 0 Loop time of 0.420431 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919342882 -514.923649234 -514.923649234 Force two-norm initial, final = 0.837127 1.58648e-05 Force max component initial, final = 0.761058 3.29928e-06 Final line search alpha, max atom move = 1 3.29928e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33726 | 0.33726 | 0.33726 | 0.0 | 80.22 Neigh | 0.035379 | 0.035379 | 0.035379 | 0.0 | 8.41 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 3.17 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03397 | | | 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: 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 = 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 : 774224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774224 -514.87525 -514.87525 434.79654 293.81046 171.31833 839.26085 -514.87525 0 774300 -514.87841 -514.87841 -33.92619 -3.7922528 -20.223479 -77.762838 -514.87841 0 774400 -514.87849 -514.87849 -0.41924031 4.5769933 -3.5316519 -2.3030623 -514.87849 0 774500 -514.87849 -514.87849 2.1099322 1.9354197 1.3562084 3.0381685 -514.87849 0 774600 -514.87849 -514.87849 0.042057133 0.2136171 -0.51564806 0.42820236 -514.87849 0 774700 -514.87849 -514.87849 -0.0012106037 -0.0026425791 -0.0034223998 0.0024331679 -514.87849 0 774800 -514.87849 -514.87849 -0.00012067623 -0.00029609979 -7.4501952e-05 8.5730524e-06 -514.87849 0 774867 -514.87849 -514.87849 7.4712823e-07 8.8731397e-06 1.9127088e-05 -2.5758842e-05 -514.87849 0 Loop time of 0.599226 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.875248813 -514.878490902 -514.878490902 Force two-norm initial, final = 0.745323 4.31427e-08 Force max component initial, final = 0.66668 2.04633e-08 Final line search alpha, max atom move = 1 2.04633e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49276 | 0.49276 | 0.49276 | 0.0 | 82.23 Neigh | 0.039383 | 0.039383 | 0.039383 | 0.0 | 6.57 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 3.03 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.04821 | | | 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: 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 = 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 : 774867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774867 -514.85032 -514.85032 276.87546 42.208861 178.72141 609.69612 -514.85032 0 774900 -514.85164 -514.85164 -3.0290058 -43.711108 56.931578 -22.307487 -514.85164 0 775000 -514.8519 -514.8519 7.5877534 -25.316795 28.005385 20.07467 -514.8519 0 775100 -514.85191 -514.85191 1.165321 4.2385548 2.4151969 -3.1577887 -514.85191 0 775200 -514.85191 -514.85191 0.61877861 2.9853272 -0.1879553 -0.94103604 -514.85191 0 775273 -514.85192 -514.85192 0.062660667 0.069519304 0.021419523 0.097043175 -514.85192 0 Loop time of 0.399311 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 = -514.85031774 -514.85191514 -514.85191514 Force two-norm initial, final = 0.52138 0.000115459 Force max component initial, final = 0.484577 7.7129e-05 Final line search alpha, max atom move = 1 7.7129e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31749 | 0.31749 | 0.31749 | 0.0 | 79.51 Neigh | 0.037183 | 0.037183 | 0.037183 | 0.0 | 9.31 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 3.15 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.0316 | | | 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: 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 = 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 : 775273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775273 -514.839 -514.839 192.03276 43.262759 134.94254 397.89297 -514.839 0 775300 -514.83948 -514.83948 -11.456859 -12.622728 -9.9596844 -11.788164 -514.83948 0 775400 -514.8396 -514.8396 -6.6103801 -5.2720259 -24.422143 9.8630283 -514.8396 0 775500 -514.83961 -514.83961 -0.48647762 -0.45273343 -0.50348891 -0.50321051 -514.83961 0 775600 -514.83961 -514.83961 -0.16075343 -0.18139526 -0.18233496 -0.11853006 -514.83961 0 775700 -514.83961 -514.83961 0.028371055 -0.17439666 0.15990856 0.099601262 -514.83961 0 775732 -514.83961 -514.83961 -0.0054296719 -0.011977571 -0.012449518 0.0081380741 -514.83961 0 Loop time of 0.419676 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.839001722 -514.839607299 -514.839607299 Force two-norm initial, final = 0.343673 1.59796e-05 Force max component initial, final = 0.316355 9.90033e-06 Final line search alpha, max atom move = 1 9.90033e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34562 | 0.34562 | 0.34562 | 0.0 | 82.35 Neigh | 0.027305 | 0.027305 | 0.027305 | 0.0 | 6.51 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 3.02 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.10 Other | | 0.03356 | | | 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 = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775732 -514.83965 -514.83965 42.668915 29.617576 13.336609 85.052558 -514.83965 0 775800 -514.83967 -514.83967 -0.67456701 -0.11441552 -0.81866255 -1.090623 -514.83967 0 775900 -514.83967 -514.83967 -0.34440368 -0.34265962 -1.0348228 0.34427136 -514.83967 0 775946 -514.83967 -514.83967 0.014345606 0.069983093 0.011068758 -0.038015034 -514.83967 0 Loop time of 0.196242 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.839651895 -514.839672272 -514.839672272 Force two-norm initial, final = 0.0733884 6.61335e-05 Force max component initial, final = 0.0676388 5.56568e-05 Final line search alpha, max atom move = 1 5.56568e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16825 | 0.16825 | 0.16825 | 0.0 | 85.73 Neigh | 0.0053616 | 0.0053616 | 0.0053616 | 0.0 | 2.73 Comm | 0.006037 | 0.006037 | 0.006037 | 0.0 | 3.08 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.12 Other | | 0.01632 | | | 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 = 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 : 775946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775946 -514.85094 -514.85094 -126.50231 -0.2346368 -120.41981 -258.85247 -514.85094 0 776000 -514.85118 -514.85118 34.930836 31.950104 2.8739622 69.968443 -514.85118 0 776100 -514.85119 -514.85119 -0.70594247 -1.8390601 -2.4100014 2.1312341 -514.85119 0 776200 -514.85119 -514.85119 -0.25498668 -1.0420267 0.22476107 0.052305558 -514.85119 0 776300 -514.85119 -514.85119 -0.84112773 -0.82669102 -1.3788488 -0.31784339 -514.85119 0 776400 -514.85119 -514.85119 0.06661678 0.097554248 0.0515052 0.050790893 -514.85119 0 776488 -514.85119 -514.85119 -0.00027971964 0.00041164859 0.0002933838 -0.0015441913 -514.85119 0 Loop time of 0.492365 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 = -514.850940295 -514.851191126 -514.851191126 Force two-norm initial, final = 0.232736 2.46954e-06 Force max component initial, final = 0.205864 1.22807e-06 Final line search alpha, max atom move = 1 1.22807e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41728 | 0.41728 | 0.41728 | 0.0 | 84.75 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 4.00 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 2.91 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04048 | | | 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 = 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 : 776488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776488 -514.87365 -514.87365 -243.70591 -3.2966266 -187.47208 -540.34901 -514.87365 0 776500 -514.87433 -514.87433 14.068964 20.290343 15.129142 6.7874073 -514.87433 0 776600 -514.87469 -514.87469 3.1948265 -1.1027253 3.2046081 7.4825966 -514.87469 0 776700 -514.8747 -514.8747 -1.1106031 -0.76894663 -1.3879948 -1.174868 -514.8747 0 776800 -514.8747 -514.8747 -0.9789142 -0.58180122 -0.90529031 -1.4496511 -514.8747 0 776900 -514.8747 -514.8747 -0.0085073354 -0.023672061 -0.0095468885 0.0076969434 -514.8747 0 777000 -514.8747 -514.8747 -0.00092377432 -0.00096508631 -0.00049578756 -0.0013104491 -514.8747 0 777100 -514.8747 -514.8747 -4.9767099e-05 -3.213194e-05 -5.8240467e-05 -5.8928889e-05 -514.8747 0 777200 -514.8747 -514.8747 2.9412988e-06 4.1460413e-06 3.7287598e-06 9.4909533e-07 -514.8747 0 777223 -514.8747 -514.8747 1.8245083e-08 5.2184317e-09 4.8963772e-08 5.5304485e-10 -514.8747 0 Loop time of 0.688684 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.873646742 -514.874699417 -514.874699417 Force two-norm initial, final = 0.466667 3.43584e-10 Force max component initial, final = 0.429678 8.31142e-11 Final line search alpha, max atom move = 1 8.31142e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57587 | 0.57587 | 0.57587 | 0.0 | 83.62 Neigh | 0.035578 | 0.035578 | 0.035578 | 0.0 | 5.17 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 2.93 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.05616 | | | 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 = 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 : 777223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777223 -514.9101 -514.9101 -397.28771 -164.47629 -203.77098 -823.61585 -514.9101 0 777300 -514.91267 -514.91267 4.347255 13.874493 8.5522857 -9.3850134 -514.91267 0 777400 -514.91271 -514.91271 1.3994889 -1.1915713 -0.06592057 5.4559585 -514.91271 0 777500 -514.91271 -514.91271 0.10976478 0.85104112 -0.78799078 0.266244 -514.91271 0 777600 -514.91271 -514.91271 -0.13109955 -0.0057116287 -0.066727292 -0.32085974 -514.91271 0 777700 -514.91271 -514.91271 0.0019199638 -0.014535162 0.057330888 -0.037035835 -514.91271 0 777741 -514.91271 -514.91271 3.6527325e-05 -0.0037314314 0.0037725344 6.8479007e-05 -514.91271 0 Loop time of 0.477485 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 = -514.910098659 -514.912711654 -514.912711654 Force two-norm initial, final = 0.706665 8.55595e-06 Force max component initial, final = 0.654752 2.99784e-06 Final line search alpha, max atom move = 1 2.99784e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39876 | 0.39876 | 0.39876 | 0.0 | 83.51 Neigh | 0.025 | 0.025 | 0.025 | 0.0 | 5.24 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 2.99 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.03889 | | | 8.14 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 = 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 : 777741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777741 -514.96756 -514.96756 -544.92126 -358.61755 -187.71915 -1088.4271 -514.96756 0 777800 -514.97212 -514.97212 144.60329 228.41169 55.952469 149.4457 -514.97212 0 777900 -514.97235 -514.97235 -6.1103038 -7.8904008 4.1844571 -14.624968 -514.97235 0 778000 -514.97235 -514.97235 4.6971444 4.0411284 -3.3775891 13.427894 -514.97235 0 778100 -514.97235 -514.97235 0.12608771 -0.29928133 -0.012244731 0.68978918 -514.97235 0 778200 -514.97235 -514.97235 0.0045712807 -0.025294049 0.01193711 0.027070782 -514.97235 0 778222 -514.97235 -514.97235 0.0014618502 0.0016577269 -0.0079947379 0.010722562 -514.97235 0 Loop time of 0.46154 on 1 procs for 481 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.967559409 -514.972349058 -514.972349058 Force two-norm initial, final = 0.950677 2.07528e-05 Force max component initial, final = 0.864883 8.51966e-06 Final line search alpha, max atom move = 1 8.51966e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37876 | 0.37876 | 0.37876 | 0.0 | 82.07 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 6.56 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.05 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.03783 | | | 8.20 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 = 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 : 778222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778222 -515.04913 -515.04913 -523.12449 -210.73876 -152.80527 -1205.8294 -515.04913 0 778300 -515.05471 -515.05471 12.11349 135.58677 -84.687175 -14.559123 -515.05471 0 778400 -515.05494 -515.05494 -11.294005 -6.1977811 -16.124257 -11.559976 -515.05494 0 778500 -515.05494 -515.05494 -1.5418172 -3.1899047 -1.8758369 0.44029003 -515.05494 0 778600 -515.05495 -515.05495 0.07625392 0.1728158 0.062577455 -0.0066314956 -515.05495 0 778700 -515.05495 -515.05495 0.23322766 0.64203198 0.079000804 -0.021349786 -515.05495 0 778798 -515.05495 -515.05495 -2.3111728e-05 4.7586181e-05 -2.117461e-05 -9.5746756e-05 -515.05495 0 Loop time of 0.557007 on 1 procs for 576 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 = -515.049133092 -515.054945228 -515.054945228 Force two-norm initial, final = 1.01445 2.56895e-07 Force max component initial, final = 0.957592 7.60349e-08 Final line search alpha, max atom move = 1 7.60349e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4549 | 0.4549 | 0.4549 | 0.0 | 81.67 Neigh | 0.039778 | 0.039778 | 0.039778 | 0.0 | 7.14 Comm | 0.016909 | 0.016909 | 0.016909 | 0.0 | 3.04 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.04475 | | | 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 = 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 : 778798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778798 -515.14947 -515.14947 -464.68342 -15.499216 -112.3002 -1266.2508 -515.14947 0 778800 -515.14975 -515.14975 -144.48513 -246.8793 -238.6355 52.059396 -515.14975 0 778900 -515.15572 -515.15572 3.1980154 -1.575571 12.497017 -1.3273996 -515.15572 0 779000 -515.15573 -515.15573 -2.6947011 2.6838656 -4.7536536 -6.0143153 -515.15573 0 779100 -515.15574 -515.15574 5.0138787 4.5540757 2.446898 8.0406623 -515.15574 0 779200 -515.15574 -515.15574 0.025530938 -0.13563073 0.11624425 0.095979293 -515.15574 0 779300 -515.15574 -515.15574 0.00063871143 0.00029094014 0.0019179372 -0.00029274305 -515.15574 0 779362 -515.15574 -515.15574 -0.0023600919 -0.0020941784 -0.0035447242 -0.0014413729 -515.15574 0 Loop time of 0.551511 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14947121 -515.155736802 -515.155736802 Force two-norm initial, final = 1.04934 3.46796e-06 Force max component initial, final = 1.00498 2.81196e-06 Final line search alpha, max atom move = 1 2.81196e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 81.20 Neigh | 0.041427 | 0.041427 | 0.041427 | 0.0 | 7.51 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.12 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.04436 | | | 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: 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 = 97 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 : 779362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779362 -515.26206 -515.26206 -421.92892 111.98707 -70.776518 -1306.9973 -515.26206 0 779400 -515.26812 -515.26812 -78.30362 -33.583226 -109.29079 -92.036839 -515.26812 0 779500 -515.26861 -515.26861 -8.676413 -20.860803 -3.1656222 -2.0028135 -515.26861 0 779600 -515.26862 -515.26862 -0.44147112 2.3160268 -3.4552401 -0.18520008 -515.26862 0 779700 -515.26863 -515.26863 0.20621003 -1.5910324 0.21281526 1.9968472 -515.26863 0 779800 -515.26863 -515.26863 -0.52338777 0.035175261 -1.2665016 -0.33883702 -515.26863 0 779900 -515.26863 -515.26863 -0.001886827 0.0015816092 -0.003143567 -0.0040985233 -515.26863 0 779927 -515.26863 -515.26863 -0.0042686542 0.00060673825 -0.016393126 0.0029804247 -515.26863 0 Loop time of 0.550248 on 1 procs for 565 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.262064194 -515.268625808 -515.268625808 Force two-norm initial, final = 1.08694 1.35029e-05 Force max component initial, final = 1.03678 1.29985e-05 Final line search alpha, max atom move = 1 1.29985e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45123 | 0.45123 | 0.45123 | 0.0 | 82.00 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 6.64 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 3.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.10 Other | | 0.04519 | | | 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 = 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 : 779927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779927 -515.38047 -515.38047 -392.59395 171.17171 -27.637386 -1321.3162 -515.38047 0 780000 -515.387 -515.387 32.775166 44.007516 74.026953 -19.708971 -515.387 0 780100 -515.38711 -515.38711 -3.1665635 -3.0739927 -1.5664586 -4.8592391 -515.38711 0 780200 -515.38712 -515.38712 -0.69465582 -0.29187667 -0.97739669 -0.81469412 -515.38712 0 780300 -515.38712 -515.38712 0.024716331 0.28857429 -0.33215087 0.11772557 -515.38712 0 780400 -515.38712 -515.38712 0.0010738139 0.00087193586 0.001193681 0.0011558249 -515.38712 0 780459 -515.38712 -515.38712 -2.1997451e-05 0.00014736654 1.3181998e-06 -0.00021467709 -515.38712 0 Loop time of 0.508388 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380474669 -515.387116663 -515.387116663 Force two-norm initial, final = 1.10485 2.15811e-07 Force max component initial, final = 1.04766 1.70241e-07 Final line search alpha, max atom move = 1 1.70241e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41318 | 0.41318 | 0.41318 | 0.0 | 81.27 Neigh | 0.038996 | 0.038996 | 0.038996 | 0.0 | 7.67 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 3.03 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04019 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 780459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780459 -515.49854 -515.49854 -438.74414 65.792104 -22.61758 -1359.407 -515.49854 0 780500 -515.50491 -515.50491 -4.0600769 92.546318 -38.39677 -66.329778 -515.50491 0 780600 -515.50567 -515.50567 30.257744 83.09952 41.247641 -33.57393 -515.50567 0 780700 -515.5057 -515.5057 3.4687998 2.6363455 3.6202347 4.1498194 -515.5057 0 780800 -515.5057 -515.5057 -0.15512667 -0.11903298 -0.2440742 -0.10227283 -515.5057 0 780900 -515.5057 -515.5057 -0.022153032 -0.012493528 -0.029989023 -0.023976544 -515.5057 0 780913 -515.5057 -515.5057 0.00095200326 0.0022453023 -0.004992797 0.0056035045 -515.5057 0 Loop time of 0.486628 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498541272 -515.505701817 -515.505701817 Force two-norm initial, final = 1.13031 7.91647e-06 Force max component initial, final = 1.07742 4.44175e-06 Final line search alpha, max atom move = 1 4.44175e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 77.92 Neigh | 0.053066 | 0.053066 | 0.053066 | 0.0 | 10.90 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.20 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.03824 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 780913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780913 -515.61636 -515.61636 -625.782 -186.91238 -52.837399 -1637.5962 -515.61636 0 781000 -515.62577 -515.62577 -117.03959 -128.64132 -171.82991 -50.647551 -515.62577 0 781100 -515.62599 -515.62599 0.50393878 -9.0684216 17.631297 -7.0510596 -515.62599 0 781200 -515.62599 -515.62599 2.3334983 3.2459454 2.2269802 1.5275691 -515.62599 0 781300 -515.62599 -515.62599 0.048474048 -0.084481352 0.16867766 0.061225833 -515.62599 0 781363 -515.62599 -515.62599 -0.0016255826 -0.0067447794 -0.005805655 0.0076736865 -515.62599 0 Loop time of 0.452956 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616358204 -515.625989594 -515.625989594 Force two-norm initial, final = 1.35621 1.81764e-05 Force max component initial, final = 1.29733 6.07993e-06 Final line search alpha, max atom move = 1 6.07993e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35705 | 0.35705 | 0.35705 | 0.0 | 78.83 Neigh | 0.045449 | 0.045449 | 0.045449 | 0.0 | 10.03 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.10 Other | | 0.03537 | | | 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: 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 = 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 : 781363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781363 -515.73672 -515.73672 -648.59545 -227.41418 -20.859412 -1697.5128 -515.73672 0 781400 -515.74512 -515.74512 60.484861 64.270771 18.308072 98.875739 -515.74512 0 781500 -515.74601 -515.74601 -3.9379611 -11.390531 1.2370171 -1.660369 -515.74601 0 781600 -515.74602 -515.74602 -3.7562613 -2.8893734 -3.2308343 -5.1485763 -515.74602 0 781700 -515.74602 -515.74602 0.43740994 2.1787343 -0.32444287 -0.54206161 -515.74602 0 781800 -515.74602 -515.74602 -2.9322719 -2.2370449 -1.8658041 -4.6939666 -515.74602 0 781900 -515.74602 -515.74602 -0.51333836 -1.2552416 -0.10533644 -0.17943708 -515.74602 0 782000 -515.74602 -515.74602 -0.34890517 -0.32168678 -0.54525898 -0.17976974 -515.74602 0 782100 -515.74602 -515.74602 0.2499113 0.23611903 0.20505021 0.30856468 -515.74602 0 782200 -515.74602 -515.74602 0.0065298368 0.010305559 0.0097130134 -0.00042906195 -515.74602 0 782232 -515.74602 -515.74602 0.0052027112 0.004514094 0.0071361019 0.0039579377 -515.74602 0 Loop time of 0.79035 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73671556 -515.74602281 -515.74602281 Force two-norm initial, final = 1.40177 7.39836e-06 Force max component initial, final = 1.34396 5.64631e-06 Final line search alpha, max atom move = 1 5.64631e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6578 | 0.6578 | 0.6578 | 0.0 | 83.23 Neigh | 0.044406 | 0.044406 | 0.044406 | 0.0 | 5.62 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.98 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.06362 | | | 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: 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782232 -515.84637 -515.84637 -531.85155 -214.19055 39.410701 -1420.7748 -515.84637 0 782300 -515.85207 -515.85207 13.75517 55.01576 -66.294048 52.543798 -515.85207 0 782400 -515.8523 -515.8523 -1.7315869 -3.8209347 0.3733242 -1.7471503 -515.8523 0 782500 -515.85231 -515.85231 3.0683631 3.4202063 4.4863506 1.2985323 -515.85231 0 782600 -515.85231 -515.85231 0.037582592 -0.92465736 1.2413733 -0.2039682 -515.85231 0 782700 -515.85231 -515.85231 -0.00021437708 9.0989751e-05 0.00072198313 -0.0014561041 -515.85231 0 782799 -515.85231 -515.85231 3.0765948e-05 8.3541516e-06 3.124532e-05 5.2698371e-05 -515.85231 0 Loop time of 0.557449 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846366062 -515.852310623 -515.852310623 Force two-norm initial, final = 1.17673 1.0549e-07 Force max component initial, final = 1.12421 4.17038e-08 Final line search alpha, max atom move = 1 4.17038e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4553 | 0.4553 | 0.4553 | 0.0 | 81.68 Neigh | 0.038944 | 0.038944 | 0.038944 | 0.0 | 6.99 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.05 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.04552 | | | 8.17 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782799 -515.92905 -515.92905 -440.08527 -329.71432 66.451886 -1056.9934 -515.92905 0 782800 -515.9292 -515.9292 196.59663 211.28064 387.68279 -9.1735605 -515.9292 0 782900 -515.93227 -515.93227 11.811828 -0.24289498 22.358593 13.319785 -515.93227 0 783000 -515.9323 -515.9323 0.4691094 -1.2296055 0.28049589 2.3564378 -515.9323 0 783100 -515.9323 -515.9323 -0.23693677 -0.36553492 -0.14881504 -0.19646036 -515.9323 0 783200 -515.9323 -515.9323 2.2679992e-05 -0.00017402166 0.00048502906 -0.00024296743 -515.9323 0 783300 -515.9323 -515.9323 -0.00036896013 -0.00046473865 -0.00048609373 -0.000156048 -515.9323 0 783400 -515.9323 -515.9323 2.9664144e-08 -4.7326362e-08 8.7262164e-08 4.9056629e-08 -515.9323 0 783500 -515.9323 -515.9323 7.6483583e-09 -1.3773818e-08 3.7128399e-08 -4.0950621e-10 -515.9323 0 783549 -515.9323 -515.9323 2.3937998e-08 5.8227502e-08 3.1731374e-08 -1.8144882e-08 -515.9323 0 Loop time of 0.692885 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.929052734 -515.932302861 -515.932302861 Force two-norm initial, final = 0.90801 5.54942e-11 Force max component initial, final = 0.83601 4.60404e-11 Final line search alpha, max atom move = 1 4.60404e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58214 | 0.58214 | 0.58214 | 0.0 | 84.02 Neigh | 0.033062 | 0.033062 | 0.033062 | 0.0 | 4.77 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 2.93 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.05654 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 783549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783549 -515.97875 -515.97875 -367.33171 -492.44648 78.812792 -688.36143 -515.97875 0 783600 -515.98008 -515.98008 13.668893 13.078924 12.746337 15.181419 -515.98008 0 783700 -515.98013 -515.98013 0.077735391 0.78498205 -0.36630237 -0.1854735 -515.98013 0 783800 -515.98013 -515.98013 -0.14382333 -0.14354225 -0.23945097 -0.048476758 -515.98013 0 783900 -515.98013 -515.98013 0.011620215 0.013890502 -0.0081174688 0.029087612 -515.98013 0 784000 -515.98013 -515.98013 -2.0319121e-05 -0.0022300616 0.0014264032 0.00074270106 -515.98013 0 Loop time of 0.430332 on 1 procs for 451 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 = -515.978746733 -515.98013003 -515.98013003 Force two-norm initial, final = 0.690156 2.28921e-06 Force max component initial, final = 0.544276 1.76308e-06 Final line search alpha, max atom move = 1 1.76308e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35059 | 0.35059 | 0.35059 | 0.0 | 81.47 Neigh | 0.031878 | 0.031878 | 0.031878 | 0.0 | 7.41 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.10 Other | | 0.03414 | | | 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: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 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 : 784000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784000 -515.9932 -515.9932 -224.92417 -546.9184 162.17315 -290.02726 -515.9932 0 784100 -515.99347 -515.99347 -19.579027 -9.5687595 -19.826898 -29.341424 -515.99347 0 784200 -515.99347 -515.99347 -0.37617873 -0.80703483 0.6415628 -0.96306417 -515.99347 0 784264 -515.99347 -515.99347 -0.075429852 -0.083696038 -0.084009017 -0.0585845 -515.99347 0 Loop time of 0.260571 on 1 procs for 264 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 = -515.993196644 -515.993473074 -515.993473074 Force two-norm initial, final = 0.509984 0.000104677 Force max component initial, final = 0.432336 6.63904e-05 Final line search alpha, max atom move = 1 6.63904e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2097 | 0.2097 | 0.2097 | 0.0 | 80.48 Neigh | 0.021587 | 0.021587 | 0.021587 | 0.0 | 8.28 Comm | 0.0080945 | 0.0080945 | 0.0080945 | 0.0 | 3.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.10 Other | | 0.02088 | | | 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: 19576 ave 19576 max 19576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19576 Ave neighs/atom = 168.759 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 : 784264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784264 -515.97396 -515.97396 -60.276222 -527.65319 257.14612 89.678406 -515.97396 0 784300 -515.97406 -515.97406 1.4336396 1.7881188 1.0990843 1.4137157 -515.97406 0 784400 -515.97406 -515.97406 0.022684954 0.017457261 -0.028424013 0.079021614 -515.97406 0 784500 -515.97406 -515.97406 0.0084443382 -0.0027119713 -0.027459638 0.055504624 -515.97406 0 784600 -515.97406 -515.97406 0.014322968 0.015267714 0.005884527 0.021816662 -515.97406 0 784700 -515.97406 -515.97406 -1.6799036e-06 9.7781215e-06 -1.3190935e-05 -1.6268972e-06 -515.97406 0 784745 -515.97406 -515.97406 8.440275e-07 9.9655581e-07 8.9047e-07 6.450567e-07 -515.97406 0 Loop time of 0.432862 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973959962 -515.974057464 -515.974057464 Force two-norm initial, final = 0.470074 1.24014e-09 Force max component initial, final = 0.41705 7.87829e-10 Final line search alpha, max atom move = 1 7.87829e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37802 | 0.37802 | 0.37802 | 0.0 | 87.33 Neigh | 0.0046561 | 0.0046561 | 0.0046561 | 0.0 | 1.08 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 2.80 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.03749 | | | 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: 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 = 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 : 784745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784745 -515.9278 -515.9278 104.73921 -434.47891 329.49858 419.19797 -515.9278 0 784800 -515.92838 -515.92838 -15.996453 -32.391681 -32.261527 16.663849 -515.92838 0 784900 -515.92839 -515.92839 1.3661536 -1.8890287 0.1393008 5.8481886 -515.92839 0 785000 -515.92839 -515.92839 0.002091914 0.0075364428 0.01158358 -0.012844281 -515.92839 0 785077 -515.92839 -515.92839 -0.0029456387 -0.0028419193 -0.00012985163 -0.0058651451 -515.92839 0 Loop time of 0.299105 on 1 procs for 332 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.927795154 -515.928393509 -515.928393509 Force two-norm initial, final = 0.553696 6.22703e-06 Force max component initial, final = 0.343396 4.63525e-06 Final line search alpha, max atom move = 1 4.63525e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25485 | 0.25485 | 0.25485 | 0.0 | 85.20 Neigh | 0.01031 | 0.01031 | 0.01031 | 0.0 | 3.45 Comm | 0.0086212 | 0.0086212 | 0.0086212 | 0.0 | 2.88 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.11 Other | | 0.02492 | | | 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: 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 = 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 : 785077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785077 -515.86545 -515.86545 271.59592 -246.51445 373.34983 687.95239 -515.86545 0 785100 -515.86673 -515.86673 -18.730555 -11.664764 7.1511872 -51.678088 -515.86673 0 785200 -515.86689 -515.86689 8.2111 5.0162974 5.9608223 13.65618 -515.86689 0 785300 -515.86689 -515.86689 -0.5108473 0.73426148 -0.49310319 -1.7737002 -515.86689 0 785400 -515.86689 -515.86689 -0.11892651 -0.53245375 0.3947351 -0.21906088 -515.86689 0 785500 -515.86689 -515.86689 0.07173459 -0.077624143 0.034103816 0.2587241 -515.86689 0 785600 -515.86689 -515.86689 0.1647407 0.11697294 0.18054824 0.19670093 -515.86689 0 785700 -515.86689 -515.86689 0.036638657 0.029366631 -0.055005302 0.13555464 -515.86689 0 785800 -515.86689 -515.86689 0.0003716479 0.0063199021 9.2684001e-05 -0.0052976424 -515.86689 0 785879 -515.86689 -515.86689 -2.6841136e-05 2.8550495e-05 -1.2854802e-05 -9.6219101e-05 -515.86689 0 Loop time of 0.717576 on 1 procs for 802 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865450981 -515.866887614 -515.866887614 Force two-norm initial, final = 0.669668 1.47609e-07 Force max component initial, final = 0.543774 7.60508e-08 Final line search alpha, max atom move = 1 7.60508e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61421 | 0.61421 | 0.61421 | 0.0 | 85.60 Neigh | 0.022528 | 0.022528 | 0.022528 | 0.0 | 3.14 Comm | 0.020479 | 0.020479 | 0.020479 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.05947 | | | 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: 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 = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785879 -515.79977 -515.79977 426.67713 8.9327814 385.68554 885.41306 -515.79977 0 785900 -515.80172 -515.80172 118.36066 37.570218 213.23517 104.27658 -515.80172 0 786000 -515.80205 -515.80205 0.90286389 7.3950659 1.9812992 -6.6677735 -515.80205 0 786100 -515.80207 -515.80207 -1.1642369 -1.4518798 -1.3490603 -0.69177053 -515.80207 0 786200 -515.80207 -515.80207 -1.7169052 -3.0018793 0.30178197 -2.4506182 -515.80207 0 786300 -515.80207 -515.80207 -0.029035014 0.054582236 -0.076620415 -0.065066864 -515.80207 0 786395 -515.80207 -515.80207 -0.015732503 -0.018397848 -0.014101892 -0.01469777 -515.80207 0 Loop time of 0.490198 on 1 procs for 516 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799770516 -515.802066751 -515.802066751 Force two-norm initial, final = 0.790866 2.18354e-05 Force max component initial, final = 0.699985 1.455e-05 Final line search alpha, max atom move = 1 1.455e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40001 | 0.40001 | 0.40001 | 0.0 | 81.60 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 7.06 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 3.09 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.11 Other | | 0.03986 | | | 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: 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 = 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 : 786395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786395 -515.74208 -515.74208 486.66278 141.94585 347.77859 970.26389 -515.74208 0 786400 -515.74358 -515.74358 -403.27222 -448.07526 -390.15234 -371.58907 -515.74358 0 786500 -515.7447 -515.7447 6.3238247 22.003771 -18.982245 15.949948 -515.7447 0 786600 -515.74473 -515.74473 0.73736196 1.3623571 1.834862 -0.98513317 -515.74473 0 786700 -515.74473 -515.74473 0.98275348 0.79972978 1.0830453 1.0654853 -515.74473 0 786800 -515.74473 -515.74473 -0.17996442 -0.45623127 0.074212026 -0.157874 -515.74473 0 786900 -515.74473 -515.74473 -0.028284796 -0.075872367 -0.015406919 0.0064248992 -515.74473 0 787000 -515.74473 -515.74473 -0.010637514 -0.014462408 -0.0081381773 -0.0093119558 -515.74473 0 787033 -515.74473 -515.74473 0.012857302 0.025491011 0.0011012465 0.011979648 -515.74473 0 Loop time of 0.582422 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742081305 -515.744729444 -515.744729444 Force two-norm initial, final = 0.849646 2.26717e-05 Force max component initial, final = 0.767297 2.01656e-05 Final line search alpha, max atom move = 1 2.01656e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48112 | 0.48112 | 0.48112 | 0.0 | 82.61 Neigh | 0.03513 | 0.03513 | 0.03513 | 0.0 | 6.03 Comm | 0.017825 | 0.017825 | 0.017825 | 0.0 | 3.06 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.04764 | | | 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: 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 = 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 : 787033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787033 -515.69714 -515.69714 441.02909 102.88414 271.14411 949.05904 -515.69714 0 787100 -515.69947 -515.69947 -11.612332 -67.478782 49.336678 -16.69489 -515.69947 0 787200 -515.69954 -515.69954 0.107266 1.388948 -2.6625806 1.5954306 -515.69954 0 787300 -515.69954 -515.69954 -0.23379172 1.5009169 -1.839866 -0.36242601 -515.69954 0 787400 -515.69954 -515.69954 0.017529624 -0.13618323 -0.25299879 0.4417709 -515.69954 0 787500 -515.69954 -515.69954 -0.00018738739 -0.0001208165 -0.00015690738 -0.00028443828 -515.69954 0 787517 -515.69954 -515.69954 -0.00022935383 -0.00029317209 -0.00014153822 -0.00025335117 -515.69954 0 Loop time of 0.437313 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697139077 -515.699539589 -515.699539589 Force two-norm initial, final = 0.807189 3.47412e-07 Force max component initial, final = 0.750795 2.32003e-07 Final line search alpha, max atom move = 1 2.32003e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36257 | 0.36257 | 0.36257 | 0.0 | 82.91 Neigh | 0.025393 | 0.025393 | 0.025393 | 0.0 | 5.81 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 3.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.11 Other | | 0.03558 | | | 8.14 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: 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 = 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 : 787517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787517 -515.6663 -515.6663 375.97081 24.747253 219.10115 884.06402 -515.6663 0 787600 -515.66809 -515.66809 -46.929284 -1.9197113 -64.425575 -74.442566 -515.66809 0 787700 -515.66811 -515.66811 -0.64249964 -2.950875 0.93677225 0.086603873 -515.66811 0 787800 -515.66811 -515.66811 -0.0081446861 0.039089885 0.067465709 -0.13098965 -515.66811 0 787900 -515.66811 -515.66811 0.0007618547 0.00092625159 0.0017490011 -0.00038968855 -515.66811 0 787907 -515.66811 -515.66811 -0.0073719036 0.0024640385 -0.030444568 0.0058648188 -515.66811 0 Loop time of 0.38456 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.666295337 -515.668114369 -515.668114369 Force two-norm initial, final = 0.73653 2.47423e-05 Force max component initial, final = 0.699611 2.41003e-05 Final line search alpha, max atom move = 1 2.41003e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31147 | 0.31147 | 0.31147 | 0.0 | 80.99 Neigh | 0.029478 | 0.029478 | 0.029478 | 0.0 | 7.67 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 3.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.10 Other | | 0.03127 | | | 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: 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 = 77 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 : 787907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787907 -515.64706 -515.64706 254.23855 -114.53604 138.33443 738.91726 -515.64706 0 788000 -515.64827 -515.64827 -2.8852603 -2.6802324 -1.3938297 -4.5817187 -515.64827 0 788100 -515.64828 -515.64828 -1.8847766 -1.3277736 -3.5525715 -0.77398469 -515.64828 0 788200 -515.64828 -515.64828 0.86237115 0.55344317 0.48189418 1.5517761 -515.64828 0 788300 -515.64828 -515.64828 -0.010361995 0.041415275 0.0062770164 -0.078778276 -515.64828 0 788400 -515.64828 -515.64828 -0.00072551776 5.6864771e-05 -0.0052780879 0.0030446699 -515.64828 0 788463 -515.64828 -515.64828 -0.00045835127 0.00062914582 -0.0013919163 -0.00061228335 -515.64828 0 Loop time of 0.484596 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647059665 -515.648276465 -515.648276465 Force two-norm initial, final = 0.610698 4.79467e-06 Force max component initial, final = 0.584921 1.10212e-06 Final line search alpha, max atom move = 1 1.10212e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41229 | 0.41229 | 0.41229 | 0.0 | 85.08 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.79 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 2.89 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.03934 | | | 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: 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 = 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 : 788463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788463 -515.63892 -515.63892 227.86643 -7.7247045 84.310116 607.01387 -515.63892 0 788500 -515.6395 -515.6395 -4.5651299 -19.409657 -20.209291 25.923558 -515.6395 0 788600 -515.63958 -515.63958 1.9100831 1.6198359 1.4796027 2.6308107 -515.63958 0 788700 -515.63958 -515.63958 1.1022516 0.56492222 2.2300929 0.51173967 -515.63958 0 788800 -515.63958 -515.63958 0.013574334 0.024173576 -0.012899544 0.029448971 -515.63958 0 788900 -515.63958 -515.63958 -5.6900559e-05 0.00061649647 0.00027402941 -0.0010612276 -515.63958 0 789000 -515.63958 -515.63958 -4.1876488e-08 -7.1116684e-06 7.4973491e-06 -5.113102e-07 -515.63958 0 789100 -515.63958 -515.63958 4.012113e-08 4.399921e-08 3.8429001e-08 3.7935179e-08 -515.63958 0 789147 -515.63958 -515.63958 3.8105486e-08 4.3289984e-08 9.4185315e-09 6.1607942e-08 -515.63958 0 Loop time of 0.606452 on 1 procs for 684 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638923177 -515.639581929 -515.639581929 Force two-norm initial, final = 0.490044 6.0697e-11 Force max component initial, final = 0.480627 4.87776e-11 Final line search alpha, max atom move = 1 4.87776e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51414 | 0.51414 | 0.51414 | 0.0 | 84.78 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 3.79 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05089 | | | 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 = 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 : 789147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789147 -515.6415 -515.6415 171.38046 88.185024 20.027819 405.92854 -515.6415 0 789200 -515.64171 -515.64171 -26.78345 -52.451853 -3.1623844 -24.736113 -515.64171 0 789300 -515.64174 -515.64174 -0.23871564 1.2663047 -0.30368732 -1.6787643 -515.64174 0 789400 -515.64174 -515.64174 0.78606737 0.64805043 0.72690565 0.98324602 -515.64174 0 789500 -515.64174 -515.64174 -0.0042911979 -0.070940058 0.14248467 -0.084418207 -515.64174 0 789600 -515.64174 -515.64174 -0.00027559208 -0.00086811258 -0.0015532512 0.0015945875 -515.64174 0 789670 -515.64174 -515.64174 2.2832474e-05 1.2397844e-05 3.206873e-05 2.4030849e-05 -515.64174 0 Loop time of 0.486876 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641500159 -515.641735714 -515.641735714 Force two-norm initial, final = 0.331183 3.45909e-08 Force max component initial, final = 0.32147 2.54008e-08 Final line search alpha, max atom move = 1 2.54008e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40601 | 0.40601 | 0.40601 | 0.0 | 83.39 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 5.09 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.99 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.10 Other | | 0.04098 | | | 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 = 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 : 789670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789670 -515.65336 -515.65336 115.20488 174.78749 -38.987049 209.81419 -515.65336 0 789700 -515.65343 -515.65343 18.776311 17.882909 5.290825 33.155199 -515.65343 0 789800 -515.65344 -515.65344 1.0836708 1.1235477 1.993481 0.13398364 -515.65344 0 789900 -515.65344 -515.65344 1.3325987 0.61345219 1.3745713 2.0097725 -515.65344 0 790000 -515.65344 -515.65344 1.1075632 0.66458033 1.4770628 1.1810464 -515.65344 0 790100 -515.65344 -515.65344 0.18718459 -0.025243829 0.81336079 -0.22656319 -515.65344 0 790200 -515.65344 -515.65344 0.081875098 0.056988961 0.10962174 0.079014595 -515.65344 0 790300 -515.65344 -515.65344 0.034561086 0.054849951 0.015604172 0.033229135 -515.65344 0 790311 -515.65344 -515.65344 -0.0034416727 -0.012302786 0.0042886986 -0.0023109304 -515.65344 0 Loop time of 0.544541 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653362569 -515.653437227 -515.653437227 Force two-norm initial, final = 0.221329 1.4285e-05 Force max component initial, final = 0.166181 9.74442e-06 Final line search alpha, max atom move = 1 9.74442e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47327 | 0.47327 | 0.47327 | 0.0 | 86.91 Neigh | 0.0091875 | 0.0091875 | 0.0091875 | 0.0 | 1.69 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 2.81 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.11 Other | | 0.04609 | | | 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 = 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 : 790311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790311 -515.67315 -515.67315 40.80168 166.09383 -90.537462 46.848666 -515.67315 0 790400 -515.67329 -515.67329 -0.24493629 0.07618539 -0.28175764 -0.52923663 -515.67329 0 790491 -515.67329 -515.67329 0.048214109 0.0093577392 0.092381499 0.042903087 -515.67329 0 Loop time of 0.151773 on 1 procs for 180 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673147649 -515.673285372 -515.673285372 Force two-norm initial, final = 0.168333 8.1158e-05 Force max component initial, final = 0.131562 7.31797e-05 Final line search alpha, max atom move = 1 7.31797e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13273 | 0.13273 | 0.13273 | 0.0 | 87.45 Neigh | 0.001538 | 0.001538 | 0.001538 | 0.0 | 1.01 Comm | 0.0043015 | 0.0043015 | 0.0043015 | 0.0 | 2.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.11 Other | | 0.01302 | | | 8.58 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790491 -515.70234 -515.70234 -117.79343 -44.929471 -144.80848 -163.64234 -515.70234 0 790500 -515.70275 -515.70275 -157.74594 -250.59726 -34.578512 -188.06204 -515.70275 0 790600 -515.70282 -515.70282 0.91089342 0.27977574 -1.3907277 3.8436322 -515.70282 0 790700 -515.70282 -515.70282 -0.1391769 -0.1921922 -0.23597283 0.010634334 -515.70282 0 790800 -515.70282 -515.70282 0.078719176 0.071585384 0.094674251 0.069897891 -515.70282 0 790900 -515.70282 -515.70282 0.001344181 0.0018562832 0.00045159903 0.0017246607 -515.70282 0 791000 -515.70282 -515.70282 -1.1024769e-08 -2.0928377e-08 4.0192442e-09 -1.6165174e-08 -515.70282 0 791077 -515.70282 -515.70282 3.8491276e-08 -1.1597845e-07 1.7616416e-07 5.5288118e-08 -515.70282 0 Loop time of 0.501903 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702336942 -515.702819109 -515.702819109 Force two-norm initial, final = 0.209581 1.80634e-10 Force max component initial, final = 0.129622 1.3953e-10 Final line search alpha, max atom move = 1 1.3953e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43297 | 0.43297 | 0.43297 | 0.0 | 86.27 Neigh | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.14 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.11 Other | | 0.04295 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 791077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791077 -515.74161 -515.74161 -212.84729 -99.444873 -194.57574 -344.52127 -515.74161 0 791100 -515.74243 -515.74243 3.8973898 -18.157087 97.72704 -67.877783 -515.74243 0 791200 -515.7425 -515.7425 -1.956654 -0.12909294 -5.0590119 -0.68185708 -515.7425 0 791300 -515.7425 -515.7425 0.067454499 -0.88985906 -0.45435091 1.5465735 -515.7425 0 791400 -515.7425 -515.7425 0.40684327 0.47702683 0.011335852 0.73216711 -515.7425 0 791500 -515.7425 -515.7425 -0.059795506 -0.036290199 -0.067792969 -0.075303352 -515.7425 0 791600 -515.7425 -515.7425 0.00032142802 0.0012182832 -0.0035872309 0.0033332318 -515.7425 0 791629 -515.7425 -515.7425 -0.0011065963 -0.0017494999 -0.00061330988 -0.000956979 -515.7425 0 Loop time of 0.489242 on 1 procs for 552 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 = -515.741607723 -515.742503084 -515.742503084 Force two-norm initial, final = 0.353109 1.65585e-06 Force max component initial, final = 0.272868 1.38545e-06 Final line search alpha, max atom move = 1 1.38545e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41738 | 0.41738 | 0.41738 | 0.0 | 85.31 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.09 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.11 Other | | 0.04188 | | | 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: 19518 ave 19518 max 19518 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 : 791629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791629 -515.78921 -515.78921 -309.67246 -163.45356 -252.43314 -513.13069 -515.78921 0 791700 -515.79049 -515.79049 -0.91873352 30.836092 -1.8518544 -31.740438 -515.79049 0 791800 -515.79051 -515.79051 -0.12344329 1.1002703 -1.0491524 -0.42144771 -515.79051 0 791900 -515.79051 -515.79051 -0.42089077 -1.4530891 0.98818109 -0.79776432 -515.79051 0 792000 -515.79051 -515.79051 0.090838925 0.11623236 0.65246226 -0.49617785 -515.79051 0 792100 -515.79051 -515.79051 -0.001254552 -0.0013055159 -0.0011406178 -0.0013175223 -515.79051 0 792200 -515.79051 -515.79051 -1.3396842e-06 -2.1944302e-06 6.4230256e-06 -8.247648e-06 -515.79051 0 792214 -515.79051 -515.79051 -6.0040162e-06 -4.8842217e-06 5.0382026e-06 -1.8166029e-05 -515.79051 0 Loop time of 0.546999 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789209603 -515.790506005 -515.790506005 Force two-norm initial, final = 0.498402 1.57841e-08 Force max component initial, final = 0.406342 1.43845e-08 Final line search alpha, max atom move = 1 1.43845e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46336 | 0.46336 | 0.46336 | 0.0 | 84.71 Neigh | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.59 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.11 Other | | 0.04716 | | | 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 = 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 : 792214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792214 -515.83976 -515.83976 -264.06399 1.1652714 -259.36857 -533.98868 -515.83976 0 792300 -515.84089 -515.84089 3.4945909 -3.5818634 -7.1771671 21.242803 -515.84089 0 792400 -515.84089 -515.84089 -1.7946085 -1.0262105 -2.5872253 -1.7703898 -515.84089 0 792500 -515.84089 -515.84089 -1.7338731 -1.0150389 -2.5492744 -1.6373061 -515.84089 0 792600 -515.84089 -515.84089 0.075362536 0.079561016 0.058191354 0.088335238 -515.84089 0 792700 -515.84089 -515.84089 0.011203845 0.0039289038 0.014909538 0.014773094 -515.84089 0 792712 -515.84089 -515.84089 0.045484511 0.051552848 0.035974942 0.048925744 -515.84089 0 Loop time of 0.464053 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839761014 -515.840893936 -515.840893936 Force two-norm initial, final = 0.49284 6.33207e-05 Force max component initial, final = 0.422764 4.08052e-05 Final line search alpha, max atom move = 1 4.08052e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38818 | 0.38818 | 0.38818 | 0.0 | 83.65 Neigh | 0.021993 | 0.021993 | 0.021993 | 0.0 | 4.74 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 2.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.0394 | | | 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 = 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 : 792712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792712 -515.88278 -515.88278 -130.29134 227.62756 -221.73599 -396.76559 -515.88278 0 792800 -515.88339 -515.88339 -8.5072456 -5.79579 -13.086438 -6.6395088 -515.88339 0 792900 -515.88339 -515.88339 -0.17799396 0.14079906 -0.62241598 -0.052364961 -515.88339 0 793000 -515.88339 -515.88339 -0.14235392 -0.41442485 -0.17154396 0.15890705 -515.88339 0 793100 -515.88339 -515.88339 -0.0047221587 -0.0010939249 -0.00089549213 -0.012177059 -515.88339 0 793198 -515.88339 -515.88339 -3.697776e-05 0.00018795554 -0.00013126978 -0.00016761905 -515.88339 0 Loop time of 0.412821 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882782071 -515.883389886 -515.883389886 Force two-norm initial, final = 0.415632 2.25608e-07 Force max component initial, final = 0.314064 1.48742e-07 Final line search alpha, max atom move = 1 1.48742e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3494 | 0.3494 | 0.3494 | 0.0 | 84.64 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 4.26 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 2.89 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.10 Other | | 0.03341 | | | 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 = 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 : 793198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793198 -515.90812 -515.90812 24.07295 386.58299 -161.5678 -152.79635 -515.90812 0 793200 -515.90816 -515.90816 21.095721 2.2045738 20.137891 40.944699 -515.90816 0 793300 -515.90824 -515.90824 -0.48691312 -0.70578552 -0.28085422 -0.47409961 -515.90824 0 793400 -515.90824 -515.90824 -0.096725554 -0.099902954 -0.11393589 -0.076337818 -515.90824 0 793500 -515.90824 -515.90824 -0.03850444 -0.004941238 -0.089408793 -0.021163289 -515.90824 0 793600 -515.90824 -515.90824 -0.025007053 -0.052096174 -0.039744765 0.01681978 -515.90824 0 793700 -515.90824 -515.90824 -0.00069627297 -5.9593118e-06 -0.0006501788 -0.0014326808 -515.90824 0 793778 -515.90824 -515.90824 -1.2662675e-05 -9.2937037e-06 -2.2201491e-05 -6.4928315e-06 -515.90824 0 Loop time of 0.473977 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90811791 -515.908243319 -515.908243319 Force two-norm initial, final = 0.355299 2.79588e-08 Force max component initial, final = 0.30597 1.75737e-08 Final line search alpha, max atom move = 1 1.75737e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40988 | 0.40988 | 0.40988 | 0.0 | 86.48 Neigh | 0.010548 | 0.010548 | 0.010548 | 0.0 | 2.23 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.03934 | | | 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 = 27 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 : 793778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793778 -515.90872 -515.90872 147.21331 445.91716 -93.428283 89.151065 -515.90872 0 793800 -515.9088 -515.9088 -1.5260636 -2.3319122 3.7112031 -5.9574818 -515.9088 0 793900 -515.9088 -515.9088 -0.1252835 -0.2713671 -0.048086096 -0.056397293 -515.9088 0 793997 -515.9088 -515.9088 0.027950243 0.0084553175 0.042347026 0.033048385 -515.9088 0 Loop time of 0.180134 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.908724139 -515.90880415 -515.90880415 Force two-norm initial, final = 0.368817 4.31188e-05 Force max component initial, final = 0.352929 3.35225e-05 Final line search alpha, max atom move = 1 3.35225e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15774 | 0.15774 | 0.15774 | 0.0 | 87.57 Neigh | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.94 Comm | 0.0050416 | 0.0050416 | 0.0050416 | 0.0 | 2.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.11 Other | | 0.01542 | | | 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793997 -515.88192 -515.88192 196.70127 394.85978 -46.947653 242.19168 -515.88192 0 794000 -515.882 -515.882 282.6293 319.87489 131.98627 396.02673 -515.882 0 794100 -515.88239 -515.88239 2.9654123 5.3905501 -0.13853868 3.6442256 -515.88239 0 794200 -515.88239 -515.88239 0.04390026 0.00047628173 0.10473977 0.026484727 -515.88239 0 794300 -515.88239 -515.88239 0.061907833 0.07955567 0.098958004 0.007209827 -515.88239 0 794400 -515.88239 -515.88239 0.0011884891 -0.030749356 0.030583241 0.0037315824 -515.88239 0 794500 -515.88239 -515.88239 2.9040459e-07 3.1042305e-08 2.8120559e-08 8.120509e-07 -515.88239 0 794541 -515.88239 -515.88239 -4.0207473e-07 1.5540987e-06 2.0324112e-06 -4.7927341e-06 -515.88239 0 Loop time of 0.509637 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881923443 -515.88239372 -515.88239372 Force two-norm initial, final = 0.382198 4.31942e-09 Force max component initial, final = 0.312549 3.79394e-09 Final line search alpha, max atom move = 1 3.79394e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42905 | 0.42905 | 0.42905 | 0.0 | 84.19 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 3.83 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04511 | | | 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: 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 : 794541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794541 -515.82753 -515.82753 184.43258 236.29852 -59.898172 376.89739 -515.82753 0 794600 -515.82864 -515.82864 9.8344268 4.8578169 12.971336 11.674128 -515.82864 0 794700 -515.82866 -515.82866 0.55945056 -0.73538621 0.87186099 1.5418769 -515.82866 0 794800 -515.82866 -515.82866 0.41240557 0.072256881 -0.066573014 1.2315328 -515.82866 0 794900 -515.82866 -515.82866 0.0003101516 0.083052176 0.045466756 -0.12758848 -515.82866 0 794916 -515.82866 -515.82866 -0.026827697 -0.016826874 -0.0072105401 -0.056445679 -515.82866 0 Loop time of 0.339503 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.827534493 -515.828663596 -515.828663596 Force two-norm initial, final = 0.390502 8.28343e-05 Force max component initial, final = 0.298377 4.46867e-05 Final line search alpha, max atom move = 1 4.46867e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2803 | 0.2803 | 0.2803 | 0.0 | 82.56 Neigh | 0.0201 | 0.0201 | 0.0201 | 0.0 | 5.92 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.10 Other | | 0.02817 | | | 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: 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 = 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 : 794916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794916 -515.74656 -515.74656 196.13017 89.48971 -64.496842 563.39765 -515.74656 0 795000 -515.74868 -515.74868 9.5121106 6.3283425 12.088276 10.119713 -515.74868 0 795100 -515.7487 -515.7487 2.4786689 1.508107 2.6559697 3.2719299 -515.7487 0 795200 -515.7487 -515.7487 0.21847424 0.39116738 0.15179682 0.11245853 -515.7487 0 795300 -515.7487 -515.7487 0.0004589713 0.0065919216 0.0093849673 -0.014599975 -515.7487 0 795400 -515.7487 -515.7487 -0.00014505756 -0.00095078681 0.00058582283 -7.0208684e-05 -515.7487 0 795420 -515.7487 -515.7487 -0.00011864056 2.0867259e-05 1.5386602e-05 -0.00039217554 -515.7487 0 Loop time of 0.445941 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74656214 -515.748703089 -515.748703089 Force two-norm initial, final = 0.505613 3.30824e-07 Force max component initial, final = 0.446095 3.10508e-07 Final line search alpha, max atom move = 1 3.10508e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36342 | 0.36342 | 0.36342 | 0.0 | 81.50 Neigh | 0.031822 | 0.031822 | 0.031822 | 0.0 | 7.14 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 3.14 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.10 Other | | 0.03614 | | | 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 = 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 : 795420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795420 -515.64469 -515.64469 286.03076 67.253339 -7.3506183 798.18956 -515.64469 0 795500 -515.64835 -515.64835 8.7402504 6.2896368 11.324552 8.6065622 -515.64835 0 795600 -515.64836 -515.64836 0.063895296 0.042883517 -0.046466679 0.19526905 -515.64836 0 795700 -515.64836 -515.64836 -0.082852334 -0.072076189 -0.22687112 0.050390308 -515.64836 0 795795 -515.64836 -515.64836 0.020986509 0.035254894 -0.0015034812 0.029208113 -515.64836 0 Loop time of 0.337058 on 1 procs for 375 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 = -515.644689963 -515.64836362 -515.64836362 Force two-norm initial, final = 0.694662 4.21597e-05 Force max component initial, final = 0.632119 2.79288e-05 Final line search alpha, max atom move = 1 2.79288e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2796 | 0.2796 | 0.2796 | 0.0 | 82.95 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 5.66 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 3.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.11 Other | | 0.02778 | | | 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: 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 : 795795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795795 -515.53142 -515.53142 356.32691 58.364809 27.952948 982.66298 -515.53142 0 795800 -515.53482 -515.53482 -526.24127 -448.40578 -449.22514 -681.09288 -515.53482 0 795900 -515.53646 -515.53646 -15.931151 -12.57499 -17.711247 -17.507217 -515.53646 0 796000 -515.53648 -515.53648 -1.1944412 -1.6925147 -0.23161666 -1.6591923 -515.53648 0 796100 -515.53649 -515.53649 -0.037650186 -0.24980815 0.20984317 -0.072985573 -515.53649 0 796200 -515.53649 -515.53649 -6.9886461e-05 0.0025144032 -0.0036961036 0.00097204097 -515.53649 0 796300 -515.53649 -515.53649 -2.1111334e-08 1.2782825e-07 2.0595907e-07 -3.9712133e-07 -515.53649 0 796400 -515.53649 -515.53649 -1.4454031e-08 -1.4228735e-08 -1.4605868e-08 -1.4527489e-08 -515.53649 0 796416 -515.53649 -515.53649 -2.1119031e-09 1.3519404e-09 -1.5064952e-08 7.3773026e-09 -515.53649 0 Loop time of 0.584854 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53142382 -515.536485362 -515.536485362 Force two-norm initial, final = 0.845322 1.93985e-11 Force max component initial, final = 0.778423 1.19378e-11 Final line search alpha, max atom move = 1 1.19378e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47264 | 0.47264 | 0.47264 | 0.0 | 80.81 Neigh | 0.045126 | 0.045126 | 0.045126 | 0.0 | 7.72 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 3.17 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.04786 | | | 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: 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 = 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 : 796416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796416 -515.41465 -515.41465 332.63239 -67.302794 14.440247 1050.7597 -515.41465 0 796500 -515.42004 -515.42004 47.608509 81.601719 93.142074 -31.918266 -515.42004 0 796600 -515.42013 -515.42013 16.08713 23.431279 5.4513845 19.378726 -515.42013 0 796700 -515.42013 -515.42013 2.1634186 7.3191435 -1.6523991 0.82351139 -515.42013 0 796800 -515.42013 -515.42013 1.7396611 4.5854064 2.1570345 -1.5234577 -515.42013 0 796900 -515.42013 -515.42013 -0.0041673853 0.052736885 -0.015605936 -0.049633105 -515.42013 0 797000 -515.42013 -515.42013 -0.0028778105 -0.05817728 0.013237744 0.036306105 -515.42013 0 797003 -515.42013 -515.42013 0.018011265 0.022750944 -0.0061999631 0.037482816 -515.42013 0 Loop time of 0.561614 on 1 procs for 587 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 = -515.414650304 -515.420133244 -515.420133244 Force two-norm initial, final = 0.899038 3.68218e-05 Force max component initial, final = 0.832654 2.96998e-05 Final line search alpha, max atom move = 1 2.96998e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44932 | 0.44932 | 0.44932 | 0.0 | 80.00 Neigh | 0.047652 | 0.047652 | 0.047652 | 0.0 | 8.48 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 3.21 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04589 | | | 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: 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 = 115 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 : 797003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797003 -515.29686 -515.29686 260.13082 -244.75005 -11.479985 1036.6225 -515.29686 0 797100 -515.30205 -515.30205 3.963775 9.8938 -0.55667259 2.5541974 -515.30205 0 797200 -515.30208 -515.30208 -0.19894054 -0.11939621 -0.55090785 0.073482442 -515.30208 0 797300 -515.30209 -515.30209 -0.32434663 -1.6572374 -0.089631463 0.77382897 -515.30209 0 797400 -515.30209 -515.30209 0.00011111703 8.6362813e-05 -0.00068394661 0.0009309349 -515.30209 0 797500 -515.30209 -515.30209 3.7385137e-05 0.00025677539 3.6392458e-05 -0.00018101243 -515.30209 0 797543 -515.30209 -515.30209 -4.5277885e-05 -1.4119769e-05 -7.9890625e-05 -4.1823263e-05 -515.30209 0 Loop time of 0.508011 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 = -515.296864518 -515.302085528 -515.302085528 Force two-norm initial, final = 0.903438 7.27947e-08 Force max component initial, final = 0.821734 6.3348e-08 Final line search alpha, max atom move = 1 6.3348e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41137 | 0.41137 | 0.41137 | 0.0 | 80.98 Neigh | 0.039058 | 0.039058 | 0.039058 | 0.0 | 7.69 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04113 | | | 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 = 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 : 797543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797543 -515.3334 -515.3334 -158.29365 -29.991096 24.136169 -469.02603 -515.3334 0 797600 -515.33402 -515.33402 8.2938859 -0.56457435 13.919445 11.526787 -515.33402 0 797700 -515.33405 -515.33405 -4.2422004 -1.7213579 2.2693662 -13.27461 -515.33405 0 797800 -515.33406 -515.33406 0.17426739 0.23640813 0.59927027 -0.31287623 -515.33406 0 797900 -515.33406 -515.33406 -0.0019793585 0.043279474 -0.014588749 -0.0346288 -515.33406 0 797982 -515.33406 -515.33406 0.010803369 0.028971198 0.0094210043 -0.0059820952 -515.33406 0 Loop time of 0.409156 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33339937 -515.334055776 -515.334055776 Force two-norm initial, final = 0.384532 2.49709e-05 Force max component initial, final = 0.371916 2.29689e-05 Final line search alpha, max atom move = 1 2.29689e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33268 | 0.33268 | 0.33268 | 0.0 | 81.31 Neigh | 0.030313 | 0.030313 | 0.030313 | 0.0 | 7.41 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.09 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.03302 | | | 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 = 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 : 797982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797982 -515.21589 -515.21589 275.77909 -226.14296 27.163912 1026.3163 -515.21589 0 798000 -515.21988 -515.21988 -136.11977 -219.0401 87.656661 -276.97588 -515.21988 0 798100 -515.22073 -515.22073 -3.8713841 25.681307 -31.40579 -5.8896696 -515.22073 0 798200 -515.22074 -515.22074 -1.3105151 -2.5861143 -2.0223738 0.67694288 -515.22074 0 798300 -515.22074 -515.22074 -0.21481106 -1.6927984 0.6704544 0.37791079 -515.22074 0 798400 -515.22074 -515.22074 -0.010684171 -0.12273179 7.3388271e-05 0.09060589 -515.22074 0 798500 -515.22074 -515.22074 -0.0010109971 0.0069214901 -0.010046372 9.1890451e-05 -515.22074 0 798600 -515.22074 -515.22074 0.0022910144 0.00025649084 0.0047540884 0.001862464 -515.22074 0 798633 -515.22074 -515.22074 0.0028330038 -0.0064686821 0.012813501 0.002154193 -515.22074 0 Loop time of 0.567679 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.215887628 -515.220741658 -515.220741658 Force two-norm initial, final = 0.887853 1.18876e-05 Force max component initial, final = 0.813696 1.0162e-05 Final line search alpha, max atom move = 1 1.0162e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46625 | 0.46625 | 0.46625 | 0.0 | 82.13 Neigh | 0.038845 | 0.038845 | 0.038845 | 0.0 | 6.84 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 3.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.04474 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 798633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798633 -515.11076 -515.11076 316.36681 -124.23929 59.104329 1014.2354 -515.11076 0 798700 -515.11525 -515.11525 -99.280221 6.0013629 40.025189 -343.86721 -515.11525 0 798800 -515.1154 -515.1154 -0.62281769 4.9656179 -2.4242383 -4.4098327 -515.1154 0 798900 -515.1154 -515.1154 0.98935693 0.79423361 0.26966869 1.9041685 -515.1154 0 799000 -515.1154 -515.1154 0.80541943 1.6813288 0.16382253 0.57110701 -515.1154 0 799100 -515.1154 -515.1154 0.028126225 0.067124509 -0.12455059 0.14180476 -515.1154 0 799200 -515.1154 -515.1154 0.020541807 0.0084339273 0.041926737 0.011264757 -515.1154 0 799300 -515.1154 -515.1154 0.00018096876 0.00037123207 0.001532122 -0.0013604478 -515.1154 0 799313 -515.1154 -515.1154 -0.0028024448 -0.0048547792 -6.6561975e-06 -0.0035458991 -515.1154 0 Loop time of 0.598304 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110757821 -515.1154031 -515.1154031 Force two-norm initial, final = 0.862067 5.96218e-06 Force max component initial, final = 0.804383 3.85206e-06 Final line search alpha, max atom move = 1 3.85206e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49688 | 0.49688 | 0.49688 | 0.0 | 83.05 Neigh | 0.035201 | 0.035201 | 0.035201 | 0.0 | 5.88 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.04751 | | | 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 = 91 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 : 799313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799313 -515.01996 -515.01996 374.96943 49.583847 89.76172 985.56272 -515.01996 0 799400 -515.02425 -515.02425 -11.557136 -6.6528394 -19.402746 -8.6158231 -515.02425 0 799500 -515.02431 -515.02431 1.3534388 3.7685115 0.67931391 -0.38750896 -515.02431 0 799600 -515.02431 -515.02431 -0.046965647 -0.81460969 0.66557131 0.0081414457 -515.02431 0 799700 -515.02431 -515.02431 -0.0033153608 0.011029655 0.018379292 -0.03935503 -515.02431 0 799769 -515.02431 -515.02431 -0.0012304354 -0.0014708304 -0.0011215379 -0.0010989379 -515.02431 0 Loop time of 0.401922 on 1 procs for 456 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.019955021 -515.024306886 -515.024306886 Force two-norm initial, final = 0.8307 2.17182e-06 Force max component initial, final = 0.781936 1.16746e-06 Final line search alpha, max atom move = 1 1.16746e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33193 | 0.33193 | 0.33193 | 0.0 | 82.59 Neigh | 0.025731 | 0.025731 | 0.025731 | 0.0 | 6.40 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.00 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.10 Other | | 0.03173 | | | 7.89 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: 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 = 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 : 799769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799769 -514.94944 -514.94944 442.01869 260.93721 121.37711 943.74176 -514.94944 0 799800 -514.95284 -514.95284 47.267122 38.05875 86.468158 17.274459 -514.95284 0 799900 -514.95343 -514.95343 8.3251036 23.020432 3.009092 -1.0542137 -514.95343 0 800000 -514.95344 -514.95344 -0.96877792 -3.6874085 1.2951299 -0.51405519 -514.95344 0 800100 -514.95344 -514.95344 -0.81422493 -3.0145199 1.5574225 -0.98557736 -514.95344 0 800200 -514.95345 -514.95345 -0.4461494 -0.62014034 0.46473808 -1.1830459 -514.95345 0 800300 -514.95345 -514.95345 -0.015678526 -0.046488804 -0.0052948229 0.0047480491 -514.95345 0 800349 -514.95345 -514.95345 0.036043942 0.09271021 0.024229224 -0.0088076062 -514.95345 0 Loop time of 0.526026 on 1 procs for 580 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 = -514.949443222 -514.953445061 -514.953445061 Force two-norm initial, final = 0.819381 9.3681e-05 Force max component initial, final = 0.749084 7.36191e-05 Final line search alpha, max atom move = 1 7.36191e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42826 | 0.42826 | 0.42826 | 0.0 | 81.41 Neigh | 0.039555 | 0.039555 | 0.039555 | 0.0 | 7.52 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 3.08 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.10 Other | | 0.04136 | | | 7.86 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: 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 = 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 : 800349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800349 -514.90265 -514.90265 419.2418 281.07968 151.73493 824.91077 -514.90265 0 800400 -514.90547 -514.90547 -35.380324 -92.863303 -11.533103 -1.7445658 -514.90547 0 800500 -514.90566 -514.90566 -1.023083 -1.2848178 1.0963531 -2.8807843 -514.90566 0 800600 -514.90566 -514.90566 1.0093894 -1.0388379 1.8146995 2.2523066 -514.90566 0 800700 -514.90566 -514.90566 0.16707104 0.080462369 0.24972736 0.1710234 -514.90566 0 800800 -514.90566 -514.90566 0.0054171494 0.0026854814 0.0036457662 0.0099202006 -514.90566 0 800803 -514.90566 -514.90566 0.0033118209 0.0081091604 -0.002916023 0.0047423254 -514.90566 0 Loop time of 0.395966 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902653883 -514.905662694 -514.905662694 Force two-norm initial, final = 0.728705 1.16138e-05 Force max component initial, final = 0.655097 6.44251e-06 Final line search alpha, max atom move = 1 6.44251e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 82.18 Neigh | 0.027734 | 0.027734 | 0.027734 | 0.0 | 7.00 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 3.02 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03038 | | | 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 = 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 : 800803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800803 -514.87481 -514.87481 263.69826 28.269492 161.04398 601.78129 -514.87481 0 800900 -514.8763 -514.8763 -19.40761 16.156432 -75.587125 1.2078638 -514.8763 0 801000 -514.87632 -514.87632 -1.0732872 -0.65532198 -0.85994812 -1.7045915 -514.87632 0 801100 -514.87632 -514.87632 0.025770208 -0.1457544 0.020965967 0.20209906 -514.87632 0 801200 -514.87632 -514.87632 0.01863179 -0.049831829 -0.018963825 0.12469103 -514.87632 0 801300 -514.87632 -514.87632 0.0070405367 0.0068212142 -0.0032432853 0.017543681 -514.87632 0 801357 -514.87632 -514.87632 0.001263355 0.0015723805 0.0011816772 0.0010360074 -514.87632 0 Loop time of 0.474112 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874812353 -514.876321754 -514.876321754 Force two-norm initial, final = 0.510928 2.26256e-06 Force max component initial, final = 0.478133 1.24977e-06 Final line search alpha, max atom move = 1 1.24977e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39926 | 0.39926 | 0.39926 | 0.0 | 84.21 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 4.86 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.11 Other | | 0.03739 | | | 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: 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 = 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 : 801357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801357 -514.86146 -514.86146 182.4424 26.256707 114.06503 407.00547 -514.86146 0 801400 -514.86201 -514.86201 -73.287489 -56.435038 0.56609918 -163.99353 -514.86201 0 801500 -514.86207 -514.86207 -4.0584117 -7.3114591 1.4673445 -6.3311205 -514.86207 0 801600 -514.86208 -514.86208 -0.045732266 3.4956373 -0.80286935 -2.8299647 -514.86208 0 801700 -514.86208 -514.86208 -0.30821531 0.57291384 -0.27146621 -1.2260936 -514.86208 0 801800 -514.86208 -514.86208 0.31558661 0.13821521 0.54806778 0.26047684 -514.86208 0 801900 -514.86208 -514.86208 0.14338906 -0.025963674 0.3092163 0.14691454 -514.86208 0 802000 -514.86208 -514.86208 0.10369368 0.020574867 0.29011047 0.00039569259 -514.86208 0 802100 -514.86208 -514.86208 0.00083717219 0.0018232223 0.0009010695 -0.0002127752 -514.86208 0 802147 -514.86208 -514.86208 0.00051960271 0.00091810757 0.00083840285 -0.00019770228 -514.86208 0 Loop time of 0.680907 on 1 procs for 790 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 = -514.861461494 -514.862075877 -514.862075877 Force two-norm initial, final = 0.344324 1.85602e-06 Force max component initial, final = 0.32349 7.29899e-07 Final line search alpha, max atom move = 1 7.29899e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57972 | 0.57972 | 0.57972 | 0.0 | 85.14 Neigh | 0.025184 | 0.025184 | 0.025184 | 0.0 | 3.70 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.89 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.11 Other | | 0.05541 | | | 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: 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 : 802147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802147 -514.86234 -514.86234 57.12943 32.356715 9.378594 129.65298 -514.86234 0 802200 -514.86238 -514.86238 -16.810673 -18.374734 -9.3992958 -22.657989 -514.86238 0 802300 -514.86238 -514.86238 1.6903525 2.7334342 1.7622625 0.57536092 -514.86238 0 802400 -514.86238 -514.86238 1.0608567 -0.072409974 1.4307281 1.8242519 -514.86238 0 802500 -514.86238 -514.86238 0.92135681 5.9902189 0.62207675 -3.8482252 -514.86238 0 802600 -514.86238 -514.86238 0.47651174 0.78003275 0.3091957 0.34030679 -514.86238 0 802700 -514.86238 -514.86238 0.073547441 0.27240721 0.097468665 -0.14923355 -514.86238 0 802800 -514.86238 -514.86238 0.02320784 -0.015363851 0.024527665 0.060459706 -514.86238 0 802900 -514.86238 -514.86238 -5.1374218e-05 0.0008363871 -0.0011538463 0.00016333653 -514.86238 0 802958 -514.86238 -514.86238 -0.00011543718 -6.9389385e-05 4.2290418e-05 -0.00031921258 -514.86238 0 Loop time of 0.670442 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 = -514.862343673 -514.862384519 -514.862384519 Force two-norm initial, final = 0.107534 2.66167e-07 Force max component initial, final = 0.103073 2.5377e-07 Final line search alpha, max atom move = 1 2.5377e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59056 | 0.59056 | 0.59056 | 0.0 | 88.09 Neigh | 0.0061963 | 0.0061963 | 0.0061963 | 0.0 | 0.92 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 2.70 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.05473 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 802958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802958 -514.87628 -514.87628 -96.659431 20.258624 -111.61271 -198.62421 -514.87628 0 803000 -514.87645 -514.87645 1.6374657 4.4488695 1.6029052 -1.1393775 -514.87645 0 803100 -514.87647 -514.87647 0.1135507 0.15244348 0.12033249 0.067876123 -514.87647 0 803166 -514.87647 -514.87647 0.010865873 0.06715221 -0.074020962 0.03946637 -514.87647 0 Loop time of 0.192772 on 1 procs for 208 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876280151 -514.876465154 -514.876465154 Force two-norm initial, final = 0.188072 9.75762e-05 Force max component initial, final = 0.157914 5.88455e-05 Final line search alpha, max atom move = 1 5.88455e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1549 | 0.1549 | 0.1549 | 0.0 | 80.35 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 8.84 Comm | 0.0059295 | 0.0059295 | 0.0059295 | 0.0 | 3.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.10 Other | | 0.01467 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 803166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803166 -514.90266 -514.90266 -220.25346 15.86764 -182.91032 -493.71771 -514.90266 0 803200 -514.90348 -514.90348 -53.888671 -87.344768 -37.350137 -36.971108 -514.90348 0 803300 -514.90358 -514.90358 -2.7400793 -3.6352874 0.56702795 -5.1519784 -514.90358 0 803400 -514.90358 -514.90358 0.099909232 0.033161893 0.2843822 -0.017816396 -514.90358 0 803500 -514.90358 -514.90358 0.067496659 0.24495192 -0.037686885 -0.0047750617 -514.90358 0 803600 -514.90358 -514.90358 -6.4643138e-05 3.0047749e-05 0.00027401503 -0.00049799219 -514.90358 0 803689 -514.90358 -514.90358 2.3776722e-06 2.6762244e-06 1.2982415e-06 3.1585506e-06 -514.90358 0 Loop time of 0.45082 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902658407 -514.903580843 -514.903580843 Force two-norm initial, final = 0.431239 8.23818e-09 Force max component initial, final = 0.392481 2.51086e-09 Final line search alpha, max atom move = 1 2.51086e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38448 | 0.38448 | 0.38448 | 0.0 | 85.28 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.77 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 2.84 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.11 Other | | 0.03595 | | | 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 = 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 : 803689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803689 -514.94284 -514.94284 -379.45261 -161.13367 -186.20645 -791.0177 -514.94284 0 803700 -514.94442 -514.94442 36.481059 37.848739 36.77929 34.815149 -514.94442 0 803800 -514.94522 -514.94522 -0.0076460039 1.0763633 1.7028516 -2.8021529 -514.94522 0 803900 -514.94522 -514.94522 2.4950791 5.207086 1.7995599 0.47859136 -514.94522 0 804000 -514.94522 -514.94522 0.13270571 0.12078712 0.12288975 0.15444025 -514.94522 0 804100 -514.94522 -514.94522 0.0014833172 0.0018928341 0.001391455 0.0011656624 -514.94522 0 804200 -514.94522 -514.94522 1.7035813e-05 4.9097257e-05 1.9029139e-05 -1.7018956e-05 -514.94522 0 804241 -514.94522 -514.94522 -1.4195092e-05 -1.0567988e-05 -1.4671866e-05 -1.7345423e-05 -514.94522 0 Loop time of 0.489485 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.942840073 -514.945224274 -514.945224274 Force two-norm initial, final = 0.678736 2.03159e-08 Force max component initial, final = 0.62867 1.37848e-08 Final line search alpha, max atom move = 1 1.37848e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41342 | 0.41342 | 0.41342 | 0.0 | 84.46 Neigh | 0.021599 | 0.021599 | 0.021599 | 0.0 | 4.41 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 2.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.03953 | | | 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: 19510 ave 19510 max 19510 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 : 804241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804241 -515.00336 -515.00336 -517.72938 -336.27615 -164.00299 -1052.909 -515.00336 0 804300 -515.00748 -515.00748 180.96476 289.92474 84.766081 168.20346 -515.00748 0 804400 -515.00771 -515.00771 -1.0935277 5.6104376 -5.1985451 -3.6924755 -515.00771 0 804500 -515.00771 -515.00771 -0.11998614 -0.30218623 -0.62619398 0.5684218 -515.00771 0 804600 -515.00771 -515.00771 -0.029635774 -0.49388678 0.65071114 -0.24573169 -515.00771 0 804664 -515.00771 -515.00771 0.055900135 0.019327662 0.090943864 0.05742888 -515.00771 0 Loop time of 0.380377 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 = -515.003360833 -515.007713779 -515.007713779 Force two-norm initial, final = 0.915944 8.70458e-05 Force max component initial, final = 0.836468 7.22087e-05 Final line search alpha, max atom move = 1 7.22087e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3101 | 0.3101 | 0.3101 | 0.0 | 81.53 Neigh | 0.02895 | 0.02895 | 0.02895 | 0.0 | 7.61 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 3.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.11 Other | | 0.02931 | | | 7.70 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 = 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 : 804664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804664 -515.08638 -515.08638 -496.17117 -184.8048 -132.96767 -1170.7411 -515.08638 0 804700 -515.09126 -515.09126 3.3878002 26.624002 -18.237846 1.7772448 -515.09126 0 804800 -515.09173 -515.09173 -1.9718786 -1.5987385 0.87335136 -5.1902488 -515.09173 0 804900 -515.09174 -515.09174 -1.3979976 3.1788323 -5.0914519 -2.2813732 -515.09174 0 805000 -515.09174 -515.09174 0.070561931 -0.023272633 0.1454987 0.089459727 -515.09174 0 805100 -515.09174 -515.09174 0.0070162146 -0.0027345821 -0.025057904 0.04884113 -515.09174 0 805200 -515.09174 -515.09174 7.0042452e-06 0.00023223316 3.3758275e-05 -0.0002449787 -515.09174 0 805300 -515.09174 -515.09174 8.7648557e-06 9.9568903e-06 8.4794666e-06 7.8582102e-06 -515.09174 0 805400 -515.09174 -515.09174 2.7485583e-07 4.3538607e-07 1.2093458e-07 2.6824684e-07 -515.09174 0 805452 -515.09174 -515.09174 8.2920162e-10 -2.6674516e-08 2.4968118e-08 4.1940029e-09 -515.09174 0 Loop time of 0.679089 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086378434 -515.091738156 -515.091738156 Force two-norm initial, final = 0.981688 3.71823e-11 Force max component initial, final = 0.929564 2.11678e-11 Final line search alpha, max atom move = 1 2.11678e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57014 | 0.57014 | 0.57014 | 0.0 | 83.96 Neigh | 0.035573 | 0.035573 | 0.035573 | 0.0 | 5.24 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05294 | | | 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: 19518 ave 19518 max 19518 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 : 805452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805452 -515.18662 -515.18662 -442.33961 4.6838501 -99.790885 -1231.9118 -515.18662 0 805500 -515.19213 -515.19213 -22.079097 16.16682 -27.589257 -54.814855 -515.19213 0 805600 -515.19249 -515.19249 -1.2788579 1.4938117 -0.97864543 -4.35174 -515.19249 0 805700 -515.19249 -515.19249 -6.7255762 -4.5860564 -8.2708961 -7.319776 -515.19249 0 805800 -515.19249 -515.19249 0.0025468248 -0.0017748728 -0.00019518176 0.0096105289 -515.19249 0 805900 -515.19249 -515.19249 -4.0869103e-08 4.1197267e-07 1.8197872e-08 -5.5277785e-07 -515.19249 0 806000 -515.19249 -515.19249 4.9512169e-09 -3.8000831e-09 3.0201257e-08 -1.1547524e-08 -515.19249 0 806020 -515.19249 -515.19249 -1.0001762e-08 -2.1051203e-08 6.1030813e-08 -6.9984896e-08 -515.19249 0 Loop time of 0.507702 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186622788 -515.192490657 -515.192490657 Force two-norm initial, final = 1.02058 7.57552e-11 Force max component initial, final = 0.977602 5.55414e-11 Final line search alpha, max atom move = 1 5.55414e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41509 | 0.41509 | 0.41509 | 0.0 | 81.76 Neigh | 0.03777 | 0.03777 | 0.03777 | 0.0 | 7.44 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.03892 | | | 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: 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 = 97 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 : 806020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806020 -515.29771 -515.29771 -402.04321 127.38333 -65.370593 -1268.1424 -515.29771 0 806100 -515.3038 -515.3038 21.720999 -6.9163259 36.00168 36.077643 -515.3038 0 806200 -515.30387 -515.30387 -2.227618 0.11841109 1.117869 -7.9191342 -515.30387 0 806300 -515.30387 -515.30387 2.6697459 0.46180859 4.2005178 3.3469112 -515.30387 0 806400 -515.30387 -515.30387 0.095582827 0.059135612 0.062526897 0.16508597 -515.30387 0 806500 -515.30387 -515.30387 0.053945416 0.029086274 0.053765974 0.078983999 -515.30387 0 806537 -515.30387 -515.30387 -0.00025524712 0.0057754562 0.0015045963 -0.0080457939 -515.30387 0 Loop time of 0.47515 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.297710218 -515.303873483 -515.303873483 Force two-norm initial, final = 1.05605 9.29774e-06 Force max component initial, final = 1.00586 6.38251e-06 Final line search alpha, max atom move = 1 6.38251e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39357 | 0.39357 | 0.39357 | 0.0 | 82.83 Neigh | 0.028441 | 0.028441 | 0.028441 | 0.0 | 5.99 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.03821 | | | 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 = 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 : 806537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806537 -515.41313 -515.41313 -378.73207 172.96254 -32.083371 -1277.0754 -515.41313 0 806600 -515.41912 -515.41912 -36.740557 85.605238 80.258258 -276.08517 -515.41912 0 806700 -515.41937 -515.41937 3.0127032 0.79601344 2.2737163 5.9683799 -515.41937 0 806800 -515.41937 -515.41937 -2.7740189 -0.40796081 -4.460287 -3.4538089 -515.41937 0 806900 -515.41937 -515.41937 0.039184736 1.0380952 -0.88143123 -0.039109745 -515.41937 0 807000 -515.41937 -515.41937 0.30216617 0.31596407 0.45233754 0.13819689 -515.41937 0 807043 -515.41937 -515.41937 0.015270747 0.0094589555 0.017143164 0.01921012 -515.41937 0 Loop time of 0.47933 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413131254 -515.419370245 -515.419370245 Force two-norm initial, final = 1.06891 2.9385e-05 Force max component initial, final = 1.0125 1.52326e-05 Final line search alpha, max atom move = 1 1.52326e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38486 | 0.38486 | 0.38486 | 0.0 | 80.29 Neigh | 0.04227 | 0.04227 | 0.04227 | 0.0 | 8.82 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 3.10 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.09 Other | | 0.03679 | | | 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 = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807043 -515.52782 -515.52782 -465.67555 -5.3873846 -57.298056 -1334.3412 -515.52782 0 807100 -515.53439 -515.53439 47.462942 52.212177 312.07421 -221.89756 -515.53439 0 807200 -515.53475 -515.53475 -16.816472 -30.753786 -18.699445 -0.99618434 -515.53475 0 807300 -515.53476 -515.53476 -0.23407698 1.5574648 -0.48589412 -1.7738016 -515.53476 0 807400 -515.53476 -515.53476 0.01486184 0.017925799 0.031625103 -0.0049653819 -515.53476 0 807500 -515.53476 -515.53476 -0.0079950814 -0.0069380618 -0.0092134409 -0.0078337414 -515.53476 0 807509 -515.53476 -515.53476 0.00016269028 0.0006136262 -0.0021118675 0.0019863122 -515.53476 0 Loop time of 0.420066 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527821679 -515.534762352 -515.534762352 Force two-norm initial, final = 1.10918 6.63745e-06 Force max component initial, final = 1.05749 1.67295e-06 Final line search alpha, max atom move = 1 1.67295e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3368 | 0.3368 | 0.3368 | 0.0 | 80.18 Neigh | 0.038621 | 0.038621 | 0.038621 | 0.0 | 9.19 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.03126 | | | 7.44 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 = 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 : 807509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807509 -515.64218 -515.64218 -602.87355 -186.69972 -50.118607 -1571.8023 -515.64218 0 807600 -515.65086 -515.65086 9.2210124 -1.4734978 2.4084629 26.728072 -515.65086 0 807700 -515.65095 -515.65095 0.66690241 1.4948071 -0.53088434 1.0367845 -515.65095 0 807800 -515.65096 -515.65096 2.3904157 3.8161529 5.8761035 -2.5210092 -515.65096 0 807900 -515.65096 -515.65096 0.14935447 0.090342269 0.1878872 0.16983394 -515.65096 0 808000 -515.65096 -515.65096 0.018423966 0.0090215368 0.034204249 0.012046112 -515.65096 0 808080 -515.65096 -515.65096 0.0051572604 0.0026054725 0.010799192 0.0020671163 -515.65096 0 Loop time of 0.516714 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642183032 -515.650962695 -515.650962695 Force two-norm initial, final = 1.30171 9.01354e-06 Force max component initial, final = 1.24511 8.54929e-06 Final line search alpha, max atom move = 1 8.54929e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4182 | 0.4182 | 0.4182 | 0.0 | 80.94 Neigh | 0.040723 | 0.040723 | 0.040723 | 0.0 | 7.88 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.04151 | | | 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: 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 = 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 : 808080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808080 -515.75546 -515.75546 -576.508 -185.00128 32.135551 -1576.6583 -515.75546 0 808100 -515.7615 -515.7615 -90.572509 80.505801 -290.00285 -62.220474 -515.7615 0 808200 -515.76336 -515.76336 -9.288709 -9.0715932 -14.369479 -4.4250545 -515.76336 0 808300 -515.76338 -515.76338 -7.3727005 -9.0015292 -5.1210082 -7.995564 -515.76338 0 808400 -515.76338 -515.76338 -0.55506492 -0.75402895 -0.099338819 -0.81182699 -515.76338 0 808500 -515.76338 -515.76338 -0.035552074 0.019490696 -0.11454736 -0.011599562 -515.76338 0 808600 -515.76338 -515.76338 -0.0057104775 -9.4816028e-05 -0.013144855 -0.0038917618 -515.76338 0 808633 -515.76338 -515.76338 0.0034638572 0.011378251 -0.0021760471 0.0011893674 -515.76338 0 Loop time of 0.512023 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755462717 -515.763379749 -515.763379749 Force two-norm initial, final = 1.29864 1.14042e-05 Force max component initial, final = 1.24822 9.00251e-06 Final line search alpha, max atom move = 1 9.00251e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42239 | 0.42239 | 0.42239 | 0.0 | 82.50 Neigh | 0.032995 | 0.032995 | 0.032995 | 0.0 | 6.44 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 2.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04067 | | | 7.94 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: 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 = 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 : 808633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808633 -515.85372 -515.85372 -460.54505 -180.00378 86.223247 -1287.8546 -515.85372 0 808700 -515.85839 -515.85839 -7.9680552 38.053656 -31.542275 -30.415547 -515.85839 0 808800 -515.85851 -515.85851 3.7062019 8.8963558 -1.6057027 3.8279525 -515.85851 0 808900 -515.85851 -515.85851 -0.63706343 -0.40732889 -0.72916626 -0.77469514 -515.85851 0 809000 -515.85851 -515.85851 0.0075840375 -0.064308879 -0.15251068 0.23957167 -515.85851 0 809100 -515.85851 -515.85851 1.0105541e-05 -4.875644e-05 -0.0002398017 0.00031887476 -515.85851 0 809173 -515.85851 -515.85851 -8.5071484e-07 -2.2603326e-06 -2.7883e-06 2.4964881e-06 -515.85851 0 Loop time of 0.477194 on 1 procs for 540 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 = -515.853720473 -515.858507893 -515.858507893 Force two-norm initial, final = 1.06543 9.70131e-09 Force max component initial, final = 1.01905 2.20535e-09 Final line search alpha, max atom move = 1 2.20535e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39659 | 0.39659 | 0.39659 | 0.0 | 83.11 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 6.00 Comm | 0.014116 | 0.014116 | 0.014116 | 0.0 | 2.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.10 Other | | 0.03729 | | | 7.81 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: 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 = 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 : 809173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809173 -515.92205 -515.92205 -343.13432 -251.46446 123.41921 -901.35772 -515.92205 0 809200 -515.924 -515.924 -17.208425 0.22829133 -53.70296 1.8493949 -515.924 0 809300 -515.92433 -515.92433 6.1020735 8.4238821 2.7060698 7.1762687 -515.92433 0 809400 -515.92434 -515.92434 1.8206837 1.8011195 1.2301566 2.430775 -515.92434 0 809500 -515.92434 -515.92434 0.005085962 0.019356529 0.035109157 -0.0392078 -515.92434 0 809567 -515.92434 -515.92434 0.00058301122 0.0015893431 -0.00065930281 0.00081899334 -515.92434 0 Loop time of 0.355369 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922053246 -515.924336822 -515.924336822 Force two-norm initial, final = 0.770994 1.19262e-05 Force max component initial, final = 0.712966 2.92101e-06 Final line search alpha, max atom move = 1 2.92101e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28888 | 0.28888 | 0.28888 | 0.0 | 81.29 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 7.96 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.10 Other | | 0.02696 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 809567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809567 -515.95512 -515.95512 -300.41784 -442.8611 87.79319 -546.18561 -515.95512 0 809600 -515.9559 -515.9559 15.180951 20.850649 10.13258 14.559625 -515.9559 0 809700 -515.95596 -515.95596 2.3362604 -0.70566221 3.0469254 4.667518 -515.95596 0 809800 -515.95596 -515.95596 -0.54407365 -0.64066774 -1.812073 0.82051977 -515.95596 0 809900 -515.95596 -515.95596 -1.334362 -1.5561762 -1.2160552 -1.2308546 -515.95596 0 810000 -515.95596 -515.95596 0.024556668 0.052127853 0.025455016 -0.0039128654 -515.95596 0 810100 -515.95596 -515.95596 0.00037081463 0.00029253946 0.0005078012 0.00031210323 -515.95596 0 810200 -515.95596 -515.95596 1.6286717e-06 1.9887762e-06 1.0239353e-06 1.8733035e-06 -515.95596 0 810278 -515.95596 -515.95596 -1.6229386e-08 -1.9489158e-08 -1.8799567e-08 -1.0399434e-08 -515.95596 0 Loop time of 0.601133 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955120964 -515.955962341 -515.955962341 Force two-norm initial, final = 0.572699 2.49587e-11 Force max component initial, final = 0.43192 1.54108e-11 Final line search alpha, max atom move = 1 1.54108e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51513 | 0.51513 | 0.51513 | 0.0 | 85.69 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 3.43 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 2.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.11 Other | | 0.04764 | | | 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810278 -515.95361 -515.95361 -198.66391 -537.21568 115.26258 -174.03862 -515.95361 0 810300 -515.95371 -515.95371 1.7939373 -2.0034674 4.9627055 2.4225738 -515.95371 0 810400 -515.95372 -515.95372 -0.58966643 -1.4523414 -1.501421 1.1847631 -515.95372 0 810500 -515.95372 -515.95372 -0.21179903 0.45459991 -0.52384718 -0.56614983 -515.95372 0 810600 -515.95372 -515.95372 -0.14924238 0.19692245 -0.25626206 -0.38838752 -515.95372 0 810699 -515.95372 -515.95372 0.050009731 0.068279839 0.048560848 0.033188507 -515.95372 0 Loop time of 0.36349 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953607214 -515.953724523 -515.953724523 Force two-norm initial, final = 0.45691 7.21581e-05 Force max component initial, final = 0.424743 5.39892e-05 Final line search alpha, max atom move = 1 5.39892e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32094 | 0.32094 | 0.32094 | 0.0 | 88.29 Neigh | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.42 Comm | 0.0097594 | 0.0097594 | 0.0097594 | 0.0 | 2.68 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.10 Other | | 0.0308 | | | 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810699 -515.92099 -515.92099 -45.725144 -518.52592 189.97859 191.3719 -515.92099 0 810700 -515.92105 -515.92105 67.814242 46.604686 119.43643 37.401607 -515.92105 0 810800 -515.92117 -515.92117 -2.4634534 -0.81889345 -2.8297831 -3.7416837 -515.92117 0 810900 -515.92118 -515.92118 0.097822021 0.056887576 0.18698881 0.049589675 -515.92118 0 811000 -515.92118 -515.92118 0.066060074 0.11584796 0.0056531671 0.076679089 -515.92118 0 811015 -515.92118 -515.92118 -0.0059036374 0.0052392207 -0.0061283558 -0.016821777 -515.92118 0 Loop time of 0.269663 on 1 procs for 316 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 = -515.92098525 -515.921175478 -515.921175478 Force two-norm initial, final = 0.465054 1.76801e-05 Force max component initial, final = 0.409918 1.3297e-05 Final line search alpha, max atom move = 1 1.3297e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23211 | 0.23211 | 0.23211 | 0.0 | 86.07 Neigh | 0.0073798 | 0.0073798 | 0.0073798 | 0.0 | 2.74 Comm | 0.0076957 | 0.0076957 | 0.0076957 | 0.0 | 2.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.10 Other | | 0.02214 | | | 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 = 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 : 811015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811015 -515.86489 -515.86489 121.77403 -408.17268 261.48927 512.00548 -515.86489 0 811100 -515.86575 -515.86575 -4.5290694 -1.9632346 1.925516 -13.54949 -515.86575 0 811200 -515.86576 -515.86576 -1.3008193 -1.6316907 -0.57738555 -1.6933818 -515.86576 0 811300 -515.86576 -515.86576 -0.054179682 0.0074514442 0.0045296058 -0.1745201 -515.86576 0 811400 -515.86576 -515.86576 -0.0058061951 -0.0064297256 -0.0037380799 -0.0072507799 -515.86576 0 811425 -515.86576 -515.86576 0.00058168418 0.0026178277 0.0031241776 -0.0039969528 -515.86576 0 Loop time of 0.339368 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864887879 -515.865756283 -515.865756283 Force two-norm initial, final = 0.571832 7.48605e-06 Force max component initial, final = 0.404757 3.15943e-06 Final line search alpha, max atom move = 1 3.15943e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29111 | 0.29111 | 0.29111 | 0.0 | 85.78 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 3.15 Comm | 0.009685 | 0.009685 | 0.009685 | 0.0 | 2.85 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.10 Other | | 0.02748 | | | 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: 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 = 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 : 811425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811425 -515.79645 -515.79645 292.30958 -205.92348 311.41426 771.43796 -515.79645 0 811500 -515.79825 -515.79825 -6.2823419 21.850512 -32.645455 -8.0520822 -515.79825 0 811600 -515.79827 -515.79827 5.0202233 9.5760793 4.4285628 1.0560278 -515.79827 0 811700 -515.79827 -515.79827 3.3438523 3.2125887 4.6483344 2.1706337 -515.79827 0 811800 -515.79828 -515.79828 -1.7729803 -0.39226985 -2.9458227 -1.9808484 -515.79828 0 811900 -515.79828 -515.79828 0.017865903 -0.038031542 0.034897664 0.056731587 -515.79828 0 811962 -515.79828 -515.79828 0.0051296224 0.028213083 0.0069205381 -0.019744754 -515.79828 0 Loop time of 0.460383 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796451754 -515.798275346 -515.798275346 Force two-norm initial, final = 0.702331 3.20349e-05 Force max component initial, final = 0.609908 2.23136e-05 Final line search alpha, max atom move = 1 2.23136e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38363 | 0.38363 | 0.38363 | 0.0 | 83.33 Neigh | 0.026455 | 0.026455 | 0.026455 | 0.0 | 5.75 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 2.96 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.03611 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811962 -515.72821 -515.72821 433.64674 22.924849 327.80632 950.20906 -515.72821 0 812000 -515.73065 -515.73065 43.823848 -103.45725 193.0314 41.897404 -515.73065 0 812100 -515.73087 -515.73087 -1.9777184 5.0876335 -4.5946349 -6.4261538 -515.73087 0 812200 -515.73087 -515.73087 2.4369161 0.58163661 3.4469873 3.2821245 -515.73087 0 812300 -515.73087 -515.73087 -0.38890767 0.1735463 -1.5798013 0.23953198 -515.73087 0 812400 -515.73088 -515.73088 -0.094736605 -0.23894241 -0.025539569 -0.019727839 -515.73088 0 812454 -515.73088 -515.73088 -0.00021517858 -8.7593619e-05 -0.00016383262 -0.00039410951 -515.73088 0 Loop time of 0.423898 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728207199 -515.730875085 -515.730875085 Force two-norm initial, final = 0.824251 6.11259e-07 Force max component initial, final = 0.751412 3.11656e-07 Final line search alpha, max atom move = 1 3.11656e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35026 | 0.35026 | 0.35026 | 0.0 | 82.63 Neigh | 0.027173 | 0.027173 | 0.027173 | 0.0 | 6.41 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 2.99 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.03323 | | | 7.84 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: 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 = 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 : 812454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812454 -515.6696 -515.6696 447.79044 65.262111 281.39248 996.71674 -515.6696 0 812500 -515.67223 -515.67223 22.191826 41.175988 46.75497 -21.355482 -515.67223 0 812600 -515.67242 -515.67242 0.40174551 5.1402417 1.3724399 -5.3074452 -515.67242 0 812700 -515.67242 -515.67242 -0.14008781 -0.25742592 -0.052298766 -0.11053874 -515.67242 0 812800 -515.67242 -515.67242 -0.0054329119 -0.0057015477 -0.0063650036 -0.0042321844 -515.67242 0 812833 -515.67242 -515.67242 2.3054687e-05 -0.0008457252 -0.0010052377 0.0019201269 -515.67242 0 Loop time of 0.352954 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6695976 -515.672423354 -515.672423354 Force two-norm initial, final = 0.847929 1.84644e-06 Force max component initial, final = 0.788449 1.51888e-06 Final line search alpha, max atom move = 1 1.51888e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2878 | 0.2878 | 0.2878 | 0.0 | 81.54 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 7.26 Comm | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.09 Other | | 0.02844 | | | 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: 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 = 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 : 812833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812833 -515.62422 -515.62422 451.34388 118.44791 239.01279 996.57093 -515.62422 0 812900 -515.62675 -515.62675 -30.242627 -12.159279 25.81241 -104.38101 -515.62675 0 813000 -515.62682 -515.62682 1.1834562 1.0964954 1.7758609 0.67801229 -515.62682 0 813100 -515.62682 -515.62682 0.18253591 0.10062582 0.17145886 0.27552304 -515.62682 0 813200 -515.62682 -515.62682 0.034753325 0.0064720231 0.024061212 0.073726739 -515.62682 0 813296 -515.62682 -515.62682 0.0045575223 -0.0089514346 0.014987909 0.0076360928 -515.62682 0 Loop time of 0.407541 on 1 procs for 463 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624220499 -515.626821324 -515.626821324 Force two-norm initial, final = 0.838667 1.51513e-05 Force max component initial, final = 0.788605 1.18649e-05 Final line search alpha, max atom move = 1 1.18649e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33366 | 0.33366 | 0.33366 | 0.0 | 81.87 Neigh | 0.029104 | 0.029104 | 0.029104 | 0.0 | 7.14 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 3.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03182 | | | 7.81 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: 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 = 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 : 813296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813296 -515.59467 -515.59467 358.06954 31.178535 168.82975 874.20033 -515.59467 0 813300 -515.59504 -515.59504 -332.63928 -691.4438 -743.91517 437.44113 -515.59504 0 813400 -515.59661 -515.59661 58.224575 89.579585 39.152638 45.941502 -515.59661 0 813500 -515.59664 -515.59664 0.20737065 -0.77085752 1.7704985 -0.377529 -515.59664 0 813600 -515.59664 -515.59664 -0.13946703 0.38491268 -0.23730281 -0.56601095 -515.59664 0 813700 -515.59664 -515.59664 -0.58199184 -0.57827424 -0.73356825 -0.43413303 -515.59664 0 813779 -515.59664 -515.59664 -0.002626882 0.0026152294 -0.0120177 0.0015218252 -515.59664 0 Loop time of 0.442429 on 1 procs for 483 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 = -515.59467023 -515.596636838 -515.596636838 Force two-norm initial, final = 0.721098 3.3369e-05 Force max component initial, final = 0.692026 9.51667e-06 Final line search alpha, max atom move = 1 9.51667e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3583 | 0.3583 | 0.3583 | 0.0 | 80.99 Neigh | 0.035696 | 0.035696 | 0.035696 | 0.0 | 8.07 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 3.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.03436 | | | 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: 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 = 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 : 813779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813779 -515.57751 -515.57751 238.65682 -95.675148 119.13316 692.51243 -515.57751 0 813800 -515.57831 -515.57831 -11.02335 9.1158298 -18.509937 -23.675942 -515.57831 0 813900 -515.57852 -515.57852 -0.9222566 -1.5320607 1.9283731 -3.1630822 -515.57852 0 814000 -515.57852 -515.57852 0.47424978 0.24880025 0.62383564 0.55011344 -515.57852 0 814100 -515.57852 -515.57852 -0.037937612 -0.13312776 -0.14168895 0.16100388 -515.57852 0 814200 -515.57852 -515.57852 6.8010085e-05 4.5395944e-05 0.00010951937 4.9114943e-05 -515.57852 0 814288 -515.57852 -515.57852 1.5700565e-06 1.8153721e-06 1.9518091e-06 9.4298842e-07 -515.57852 0 Loop time of 0.431487 on 1 procs for 509 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577506632 -515.578517787 -515.578517787 Force two-norm initial, final = 0.570163 5.97311e-09 Force max component initial, final = 0.548378 1.54592e-09 Final line search alpha, max atom move = 1 1.54592e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36647 | 0.36647 | 0.36647 | 0.0 | 84.93 Neigh | 0.017549 | 0.017549 | 0.017549 | 0.0 | 4.07 Comm | 0.012514 | 0.012514 | 0.012514 | 0.0 | 2.90 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03441 | | | 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: 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 = 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 : 814288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814288 -515.57083 -515.57083 181.62611 -10.408159 61.004529 494.28197 -515.57083 0 814300 -515.57111 -515.57111 -0.10123153 5.058086 -1.3052294 -4.0565513 -515.57111 0 814400 -515.57126 -515.57126 0.49791875 15.318666 -7.2394665 -6.5854427 -515.57126 0 814500 -515.57126 -515.57126 -0.94706599 -0.31795923 -1.7095231 -0.81371566 -515.57126 0 814600 -515.57126 -515.57126 -0.36060562 0.073314182 -0.72352763 -0.43160342 -515.57126 0 814700 -515.57126 -515.57126 -0.00087898015 -0.0033851885 -0.00096524989 0.0017134979 -515.57126 0 814800 -515.57126 -515.57126 -1.6010141e-06 1.2009758e-06 -4.7918552e-06 -1.2121628e-06 -515.57126 0 814900 -515.57126 -515.57126 1.2446308e-07 1.233608e-07 1.3239829e-07 1.1763014e-07 -515.57126 0 814935 -515.57126 -515.57126 -7.6045659e-08 -1.5715016e-08 -1.2538355e-07 -8.7038413e-08 -515.57126 0 Loop time of 0.552291 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570831196 -515.571264969 -515.571264969 Force two-norm initial, final = 0.398713 1.22054e-10 Force max component initial, final = 0.391487 9.93249e-11 Final line search alpha, max atom move = 1 9.93249e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47219 | 0.47219 | 0.47219 | 0.0 | 85.50 Neigh | 0.018323 | 0.018323 | 0.018323 | 0.0 | 3.32 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 2.87 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.11 Other | | 0.04524 | | | 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 = 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 : 814935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814935 -515.57435 -515.57435 128.31081 78.000495 7.6505381 299.28139 -515.57435 0 815000 -515.57447 -515.57447 1.014575 1.5876861 1.136715 0.31932395 -515.57447 0 815100 -515.57448 -515.57448 0.22984943 -0.32215198 1.1467536 -0.13505331 -515.57448 0 815200 -515.57448 -515.57448 0.36750327 0.65138665 0.48964973 -0.038526556 -515.57448 0 815300 -515.57448 -515.57448 0.025703839 0.015879695 -0.020096306 0.081328127 -515.57448 0 815400 -515.57448 -515.57448 0.0092106245 0.01183173 0.0061674904 0.0096326532 -515.57448 0 815438 -515.57448 -515.57448 0.0011209959 0.0037591201 0.0019236631 -0.0023197954 -515.57448 0 Loop time of 0.424026 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 = -515.574353671 -515.574475302 -515.574475302 Force two-norm initial, final = 0.246363 6.55773e-06 Force max component initial, final = 0.237075 2.978e-06 Final line search alpha, max atom move = 1 2.978e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36332 | 0.36332 | 0.36332 | 0.0 | 85.68 Neigh | 0.013299 | 0.013299 | 0.013299 | 0.0 | 3.14 Comm | 0.012119 | 0.012119 | 0.012119 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.03473 | | | 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 = 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 : 815438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815438 -515.58728 -515.58728 100.20722 167.08439 -33.461183 166.99846 -515.58728 0 815500 -515.58734 -515.58734 -1.2899395 2.1159577 -5.0004331 -0.98534321 -515.58734 0 815600 -515.58734 -515.58734 0.086630745 0.1436582 0.066204685 0.050029347 -515.58734 0 815666 -515.58734 -515.58734 0.0031325785 0.0075478479 -1.9862615e-05 0.0018697501 -515.58734 0 Loop time of 0.18775 on 1 procs for 228 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587276787 -515.587337086 -515.587337086 Force two-norm initial, final = 0.192516 9.3786e-06 Force max component initial, final = 0.132368 5.97961e-06 Final line search alpha, max atom move = 1 5.97961e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1602 | 0.1602 | 0.1602 | 0.0 | 85.33 Neigh | 0.0068128 | 0.0068128 | 0.0068128 | 0.0 | 3.63 Comm | 0.0053711 | 0.0053711 | 0.0053711 | 0.0 | 2.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.11 Other | | 0.01513 | | | 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 = 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 : 815666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815666 -515.60889 -515.60889 31.669144 143.00852 -71.853469 23.852384 -515.60889 0 815700 -515.60905 -515.60905 -0.24920885 0.16048015 -0.50468703 -0.40341968 -515.60905 0 815764 -515.60905 -515.60905 0.0052443918 -0.0018560887 0.025232377 -0.0076431128 -515.60905 0 Loop time of 0.083106 on 1 procs for 98 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 = -515.608891214 -515.609047864 -515.609047864 Force two-norm initial, final = 0.146569 3.80041e-05 Force max component initial, final = 0.113301 1.99917e-05 Final line search alpha, max atom move = 1 1.99917e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070678 | 0.070678 | 0.070678 | 0.0 | 85.05 Neigh | 0.0030766 | 0.0030766 | 0.0030766 | 0.0 | 3.70 Comm | 0.002434 | 0.002434 | 0.002434 | 0.0 | 2.93 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.12 Other | | 0.006807 | | | 8.19 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 = 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 : 815764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815764 -515.64111 -515.64111 -125.18917 -65.079193 -115.01802 -195.47031 -515.64111 0 815800 -515.64165 -515.64165 2.1504054 2.745908 -26.022399 29.727708 -515.64165 0 815900 -515.64166 -515.64166 -0.1062536 -0.1791521 -0.011556045 -0.12805267 -515.64166 0 816000 -515.64166 -515.64166 -0.080412636 -0.12493175 -0.028212515 -0.088093641 -515.64166 0 816038 -515.64166 -515.64166 -0.025015986 0.0059405875 -0.03464853 -0.046340016 -515.64166 0 Loop time of 0.22998 on 1 procs for 274 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 = -515.641106627 -515.641660461 -515.641660461 Force two-norm initial, final = 0.221147 6.17747e-05 Force max component initial, final = 0.154865 3.67123e-05 Final line search alpha, max atom move = 1 3.67123e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19281 | 0.19281 | 0.19281 | 0.0 | 83.84 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 5.07 Comm | 0.0068188 | 0.0068188 | 0.0068188 | 0.0 | 2.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.10 Other | | 0.01843 | | | 8.01 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 = 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 : 816038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816038 -515.68424 -515.68424 -184.76737 -43.611109 -146.46079 -364.23021 -515.68424 0 816100 -515.68517 -515.68517 -40.273184 -26.813125 -43.757875 -50.248553 -515.68517 0 816200 -515.68518 -515.68518 0.12535767 0.30643692 0.1750023 -0.10536621 -515.68518 0 816300 -515.68518 -515.68518 0.35052342 0.53260826 0.21472814 0.30423386 -515.68518 0 816325 -515.68518 -515.68518 -0.060892303 0.0028226681 -0.19146162 0.0059620412 -515.68518 0 Loop time of 0.251409 on 1 procs for 287 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684239072 -515.685179317 -515.685179317 Force two-norm initial, final = 0.344425 0.000161086 Force max component initial, final = 0.288536 0.000151651 Final line search alpha, max atom move = 1 0.000151651 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20703 | 0.20703 | 0.20703 | 0.0 | 82.35 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 6.33 Comm | 0.0077615 | 0.0077615 | 0.0077615 | 0.0 | 3.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.10 Other | | 0.0204 | | | 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: 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 : 816325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816325 -515.73546 -515.73546 -281.65862 -106.44671 -197.99339 -540.53575 -515.73546 0 816400 -515.73684 -515.73684 -54.457195 -94.061749 -70.349761 1.0399252 -515.73684 0 816500 -515.73686 -515.73686 2.0023406 3.7614474 0.1002489 2.1453255 -515.73686 0 816600 -515.73686 -515.73686 -0.41181387 -1.4045118 1.9758865 -1.8068164 -515.73686 0 816700 -515.73686 -515.73686 -0.0046806381 -0.060060695 0.028259552 0.017759229 -515.73686 0 816800 -515.73686 -515.73686 9.0179414e-05 -0.0063404539 0.0017536355 0.0048573567 -515.73686 0 816831 -515.73686 -515.73686 0.0010836526 0.00072220641 0.001270373 0.0012583784 -515.73686 0 Loop time of 0.425354 on 1 procs for 506 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 = -515.735457699 -515.736861261 -515.736861261 Force two-norm initial, final = 0.492637 1.55855e-06 Force max component initial, final = 0.428133 1.00601e-06 Final line search alpha, max atom move = 1 1.00601e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35705 | 0.35705 | 0.35705 | 0.0 | 83.94 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 5.05 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 2.95 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.0338 | | | 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 = 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 : 816831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816831 -515.79102 -515.79102 -268.19405 -9.0030391 -207.84142 -587.7377 -515.79102 0 816900 -515.79237 -515.79237 0.67025856 -3.5836913 4.7290378 0.86542911 -515.79237 0 817000 -515.79239 -515.79239 -2.4638088 -1.0326042 -4.9921246 -1.3666976 -515.79239 0 817100 -515.79239 -515.79239 -0.1725443 0.8556646 -1.672301 0.29900354 -515.79239 0 817200 -515.79239 -515.79239 -0.71289374 0.32329558 -1.2999916 -1.1619852 -515.79239 0 817300 -515.79239 -515.79239 -0.025047607 0.054270742 -0.03617211 -0.093241452 -515.79239 0 817400 -515.79239 -515.79239 -0.00094235726 -0.0013034937 -0.00019776921 -0.0013258089 -515.79239 0 817432 -515.79239 -515.79239 -3.1060666e-05 -2.7890918e-05 -2.2833532e-05 -4.2457546e-05 -515.79239 0 Loop time of 0.54955 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 = -515.791015436 -515.792390377 -515.792390377 Force two-norm initial, final = 0.518978 6.2469e-08 Force max component initial, final = 0.465416 3.3621e-08 Final line search alpha, max atom move = 1 3.3621e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46545 | 0.46545 | 0.46545 | 0.0 | 84.70 Neigh | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.74 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04676 | | | 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 = 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 : 817432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817432 -515.84174 -515.84174 -143.70766 205.43444 -170.87198 -465.68542 -515.84174 0 817500 -515.84254 -515.84254 -5.0639754 -6.4195533 -2.996701 -5.7756717 -515.84254 0 817600 -515.84256 -515.84256 -0.66558969 1.5446752 -0.081562 -3.4598823 -515.84256 0 817700 -515.84256 -515.84256 -0.52588734 -0.56082141 -0.58950353 -0.42733708 -515.84256 0 817800 -515.84256 -515.84256 0.24309766 0.49719491 0.050992633 0.18110544 -515.84256 0 817837 -515.84256 -515.84256 0.013564935 0.018931427 0.0084241225 0.013339256 -515.84256 0 Loop time of 0.363912 on 1 procs for 405 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 = -515.841742597 -515.842559023 -515.842559023 Force two-norm initial, final = 0.441814 2.24363e-05 Force max component initial, final = 0.368691 1.49846e-05 Final line search alpha, max atom move = 1 1.49846e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29657 | 0.29657 | 0.29657 | 0.0 | 81.50 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 7.66 Comm | 0.011028 | 0.011028 | 0.011028 | 0.0 | 3.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.11 Other | | 0.028 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 817837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817837 -515.87735 -515.87735 10.685784 373.54452 -110.68374 -230.80343 -515.87735 0 817900 -515.87759 -515.87759 -6.4194918 15.735635 -14.577144 -20.416966 -515.87759 0 818000 -515.87759 -515.87759 1.9666902 2.5456686 0.14267778 3.2117241 -515.87759 0 818100 -515.87759 -515.87759 -0.65948713 -0.85912866 0.87431799 -1.9936507 -515.87759 0 818200 -515.87759 -515.87759 0.24927597 0.42937851 -0.060972187 0.37942159 -515.87759 0 818300 -515.87759 -515.87759 0.016164558 -0.056324416 0.064242039 0.04057605 -515.87759 0 818400 -515.87759 -515.87759 0.0025870402 0.01014731 -0.0038504972 0.0014643082 -515.87759 0 818431 -515.87759 -515.87759 -0.048789627 -0.051374179 -0.040234302 -0.054760399 -515.87759 0 Loop time of 0.502389 on 1 procs for 594 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 = -515.877354688 -515.877590669 -515.877590669 Force two-norm initial, final = 0.363547 6.90278e-05 Force max component initial, final = 0.295706 4.33533e-05 Final line search alpha, max atom move = 1 4.33533e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42362 | 0.42362 | 0.42362 | 0.0 | 84.32 Neigh | 0.018694 | 0.018694 | 0.018694 | 0.0 | 3.72 Comm | 0.014366 | 0.014366 | 0.014366 | 0.0 | 2.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.0451 | | | 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 = 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 : 818431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818431 -515.89017 -515.89017 116.76559 425.95057 -60.722184 -14.931619 -515.89017 0 818500 -515.8902 -515.8902 -0.27843392 -0.39475085 -0.26213196 -0.17841896 -515.8902 0 818600 -515.8902 -515.8902 0.0074556044 0.0096196216 0.0080337546 0.0047134369 -515.8902 0 818693 -515.8902 -515.8902 -0.00013556392 -0.00016837774 -1.0133517e-05 -0.00022818049 -515.8902 0 Loop time of 0.210375 on 1 procs for 262 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 = -515.890167823 -515.890199798 -515.890199798 Force two-norm initial, final = 0.340864 2.25904e-07 Force max component initial, final = 0.337185 1.80646e-07 Final line search alpha, max atom move = 1 1.80646e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18512 | 0.18512 | 0.18512 | 0.0 | 87.99 Neigh | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.70 Comm | 0.0058429 | 0.0058429 | 0.0058429 | 0.0 | 2.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.11 Other | | 0.01768 | | | 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 = 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 : 818693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818693 -515.87613 -515.87613 120.62109 332.09874 -65.118524 94.883055 -515.87613 0 818700 -515.87628 -515.87628 -9.2642443 -5.8792784 -5.512279 -16.401176 -515.87628 0 818800 -515.87631 -515.87631 -0.33294054 -0.3283685 -0.35320961 -0.31724351 -515.87631 0 818900 -515.87631 -515.87631 -0.027349455 0.067319315 -0.094297333 -0.055070346 -515.87631 0 819000 -515.87631 -515.87631 -0.00010481186 -1.3541478e-05 -0.00021693553 -8.395857e-05 -515.87631 0 819062 -515.87631 -515.87631 1.2187987e-06 1.3916906e-06 1.4479187e-06 8.1678669e-07 -515.87631 0 Loop time of 0.309958 on 1 procs for 369 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 = -515.876126305 -515.876308535 -515.876308535 Force two-norm initial, final = 0.286106 2.78383e-08 Force max component initial, final = 0.262908 7.93636e-09 Final line search alpha, max atom move = 1 7.93636e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26273 | 0.26273 | 0.26273 | 0.0 | 84.76 Neigh | 0.011692 | 0.011692 | 0.011692 | 0.0 | 3.77 Comm | 0.0091021 | 0.0091021 | 0.0091021 | 0.0 | 2.94 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.10 Other | | 0.02604 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 819062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819062 -515.83289 -515.83289 78.769596 144.14437 -121.53739 213.70181 -515.83289 0 819100 -515.83347 -515.83347 -1.0358919 3.116659 -2.64399 -3.5803447 -515.83347 0 819200 -515.83349 -515.83349 -2.6363154 -2.7938969 -2.0226788 -3.0923706 -515.83349 0 819300 -515.83349 -515.83349 1.6619302 0.4070555 1.6544874 2.9242477 -515.83349 0 819400 -515.83349 -515.83349 -0.6457853 -0.76826995 -0.32432225 -0.8447637 -515.83349 0 819492 -515.83349 -515.83349 -0.023064282 -0.026686373 0.049831131 -0.092337603 -515.83349 0 Loop time of 0.383652 on 1 procs for 430 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 = -515.83289477 -515.833490711 -515.833490711 Force two-norm initial, final = 0.256961 8.64829e-05 Force max component initial, final = 0.169194 7.31052e-05 Final line search alpha, max atom move = 1 7.31052e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32416 | 0.32416 | 0.32416 | 0.0 | 84.49 Neigh | 0.014381 | 0.014381 | 0.014381 | 0.0 | 3.75 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 2.91 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.11 Other | | 0.03343 | | | 8.71 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: 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 = 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 : 819492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819492 -515.76083 -515.76083 125.03738 47.539001 -107.77513 435.34828 -515.76083 0 819500 -515.76203 -515.76203 197.6323 -120.53087 364.55819 348.86959 -515.76203 0 819600 -515.76235 -515.76235 -2.4675383 -4.1516043 -2.1013218 -1.1496887 -515.76235 0 819700 -515.76235 -515.76235 -0.53268112 0.3205122 0.19978676 -2.1183423 -515.76235 0 819800 -515.76235 -515.76235 -0.27017286 -0.015608065 -0.97665725 0.18174675 -515.76235 0 819900 -515.76235 -515.76235 -0.026001157 -0.031956643 -0.013341893 -0.032704934 -515.76235 0 820000 -515.76235 -515.76235 4.7529756e-07 2.697039e-05 2.1311807e-06 -2.7675678e-05 -515.76235 0 820100 -515.76235 -515.76235 -4.4200397e-09 -5.1560795e-07 2.175753e-07 2.8477254e-07 -515.76235 0 820112 -515.76235 -515.76235 -1.3131253e-07 6.0317387e-07 3.7841477e-06 -4.7812591e-06 -515.76235 0 Loop time of 0.523346 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 = -515.760830222 -515.762354851 -515.762354851 Force two-norm initial, final = 0.404518 4.87153e-09 Force max component initial, final = 0.344707 3.78555e-09 Final line search alpha, max atom move = 1 3.78555e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43911 | 0.43911 | 0.43911 | 0.0 | 83.90 Neigh | 0.025486 | 0.025486 | 0.025486 | 0.0 | 4.87 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04258 | | | 8.14 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: 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 = 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 : 820112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820112 -515.66562 -515.66562 224.48373 31.838992 -51.298928 692.91113 -515.66562 0 820200 -515.66851 -515.66851 82.925377 57.762876 88.656938 102.35632 -515.66851 0 820300 -515.66854 -515.66854 -0.12873955 -0.14880909 0.12335107 -0.36076062 -515.66854 0 820400 -515.66854 -515.66854 -0.001381674 -0.0045271693 0.0056958268 -0.0053136796 -515.66854 0 820500 -515.66854 -515.66854 8.2247991e-05 0.0014941158 -0.0013138496 6.6477768e-05 -515.66854 0 820557 -515.66854 -515.66854 4.9336558e-06 -3.4199205e-06 -1.3569335e-06 1.9577822e-05 -515.66854 0 Loop time of 0.388234 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665624446 -515.668538851 -515.668538851 Force two-norm initial, final = 0.607253 1.58239e-08 Force max component initial, final = 0.548718 1.55026e-08 Final line search alpha, max atom move = 1 1.55026e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31477 | 0.31477 | 0.31477 | 0.0 | 81.08 Neigh | 0.030647 | 0.030647 | 0.030647 | 0.0 | 7.89 Comm | 0.012128 | 0.012128 | 0.012128 | 0.0 | 3.12 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.03025 | | | 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 = 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 : 820557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820557 -515.55624 -515.55624 318.74119 38.548369 10.103371 907.57185 -515.55624 0 820600 -515.56041 -515.56041 -20.774812 28.323076 -4.3903394 -86.257172 -515.56041 0 820700 -515.56062 -515.56062 1.4346267 -0.30666759 1.8474972 2.7630503 -515.56062 0 820800 -515.56063 -515.56063 -0.0084070291 0.039093742 0.068282376 -0.13259721 -515.56063 0 820900 -515.56063 -515.56063 -0.00055823295 0.022748423 -0.0094128863 -0.015010236 -515.56063 0 821000 -515.56063 -515.56063 -0.0001052716 0.00010555732 -0.00024353895 -0.00017783317 -515.56063 0 821100 -515.56063 -515.56063 2.7358137e-09 -1.0981715e-08 -9.0087658e-09 2.8197922e-08 -515.56063 0 821122 -515.56063 -515.56063 1.9238187e-09 7.9840231e-09 4.9443268e-09 -7.1568939e-09 -515.56063 0 Loop time of 0.480246 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556242055 -515.560625944 -515.560625944 Force two-norm initial, final = 0.782075 1.52097e-11 Force max component initial, final = 0.718864 6.32625e-12 Final line search alpha, max atom move = 1 6.32625e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39762 | 0.39762 | 0.39762 | 0.0 | 82.80 Neigh | 0.029524 | 0.029524 | 0.029524 | 0.0 | 6.15 Comm | 0.014535 | 0.014535 | 0.014535 | 0.0 | 3.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.03794 | | | 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: 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 = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821122 -515.44192 -515.44192 353.63608 -15.99898 45.403149 1031.5041 -515.44192 0 821200 -515.4471 -515.4471 2.1489377 27.162478 15.032801 -35.748466 -515.4471 0 821300 -515.44714 -515.44714 1.8931117 -7.0591011 5.2088672 7.529569 -515.44714 0 821400 -515.44714 -515.44714 -0.34386088 1.4432823 -0.48460743 -1.9902575 -515.44714 0 821500 -515.44714 -515.44714 0.12004634 0.097769881 0.12227373 0.14009543 -515.44714 0 821600 -515.44714 -515.44714 0.0016868367 0.0042160336 0.014452349 -0.013607873 -515.44714 0 821700 -515.44714 -515.44714 0.00010099051 0.00013581598 0.00023459763 -6.7442077e-05 -515.44714 0 821800 -515.44714 -515.44714 1.8385234e-05 1.1421969e-05 2.6351544e-05 1.738219e-05 -515.44714 0 821885 -515.44714 -515.44714 -1.0058204e-07 -1.1046899e-06 -1.7527443e-06 2.5556881e-06 -515.44714 0 Loop time of 0.637744 on 1 procs for 763 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 = -515.441916322 -515.447135607 -515.447135607 Force two-norm initial, final = 0.881737 2.61691e-09 Force max component initial, final = 0.817279 2.02478e-09 Final line search alpha, max atom move = 1 2.02478e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54243 | 0.54243 | 0.54243 | 0.0 | 85.05 Neigh | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.75 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.92 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.05196 | | | 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: 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 = 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 : 821885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821885 -515.32706 -515.32706 272.77372 -216.10005 10.645702 1023.7755 -515.32706 0 821900 -515.33117 -515.33117 -17.651978 92.35467 1.5361087 -146.84671 -515.33117 0 822000 -515.33201 -515.33201 -5.0473071 0.090092349 -12.384593 -2.8474212 -515.33201 0 822100 -515.33202 -515.33202 0.32385221 1.7398584 -0.75531778 -0.012984042 -515.33202 0 822200 -515.33202 -515.33202 -0.051043228 0.015823012 0.021311221 -0.19026392 -515.33202 0 822289 -515.33202 -515.33202 0.001005561 0.0173682 0.0046608084 -0.019012325 -515.33202 0 Loop time of 0.361136 on 1 procs for 404 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 = -515.327056514 -515.332023276 -515.332023276 Force two-norm initial, final = 0.887603 2.08897e-05 Force max component initial, final = 0.811437 1.50672e-05 Final line search alpha, max atom move = 1 1.50672e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29234 | 0.29234 | 0.29234 | 0.0 | 80.95 Neigh | 0.029159 | 0.029159 | 0.029159 | 0.0 | 8.07 Comm | 0.011203 | 0.011203 | 0.011203 | 0.0 | 3.10 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.10 Other | | 0.02802 | | | 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 = 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 : 822289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822289 -515.36654 -515.36654 -160.1763 -27.898552 48.252894 -500.88325 -515.36654 0 822300 -515.36707 -515.36707 -77.173335 -69.566175 -57.622521 -104.33131 -515.36707 0 822400 -515.3673 -515.3673 13.917059 14.226115 15.438326 12.086736 -515.3673 0 822500 -515.3673 -515.3673 0.1410135 -1.1359772 0.90571873 0.65329893 -515.3673 0 822600 -515.3673 -515.3673 0.027290386 0.035585696 0.05923781 -0.012952348 -515.3673 0 822653 -515.3673 -515.3673 0.00036738496 -0.0010846282 -0.0013626047 0.0035493879 -515.3673 0 Loop time of 0.313849 on 1 procs for 364 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 = -515.366536973 -515.367303651 -515.367303651 Force two-norm initial, final = 0.4126 8.18518e-06 Force max component initial, final = 0.397118 2.81423e-06 Final line search alpha, max atom move = 1 2.81423e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26081 | 0.26081 | 0.26081 | 0.0 | 83.10 Neigh | 0.018312 | 0.018312 | 0.018312 | 0.0 | 5.83 Comm | 0.0093296 | 0.0093296 | 0.0093296 | 0.0 | 2.97 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.10 Other | | 0.025 | | | 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: 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 : 822653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822653 -515.25197 -515.25197 269.13398 -236.23619 36.082396 1007.5557 -515.25197 0 822700 -515.25622 -515.25622 6.4829346 18.920367 11.569034 -11.040597 -515.25622 0 822800 -515.2565 -515.2565 -2.1271144 -1.9376096 -4.2448892 -0.1988442 -515.2565 0 822900 -515.2565 -515.2565 -0.10563488 -0.0071534548 0.034228943 -0.34398014 -515.2565 0 823000 -515.2565 -515.2565 -0.11782111 -0.11524984 -0.12115557 -0.11705793 -515.2565 0 823100 -515.2565 -515.2565 -0.0093993955 -0.008810969 -0.060005371 0.040618153 -515.2565 0 823161 -515.2565 -515.2565 0.0020262909 0.0097800486 -0.0037694571 6.8281302e-05 -515.2565 0 Loop time of 0.441284 on 1 procs for 508 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 = -515.251966176 -515.256503713 -515.256503713 Force two-norm initial, final = 0.873443 9.16144e-06 Force max component initial, final = 0.798702 7.75621e-06 Final line search alpha, max atom move = 1 7.75621e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 82.61 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 6.42 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 3.00 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.10 Other | | 0.03463 | | | 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: 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 : 823161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823161 -515.14797 -515.14797 308.82638 -138.06518 61.248594 1003.2957 -515.14797 0 823200 -515.15199 -515.15199 -117.93671 -73.866074 -36.431144 -243.5129 -515.15199 0 823300 -515.15234 -515.15234 -17.293673 -2.2579152 -21.339757 -28.283346 -515.15234 0 823400 -515.15234 -515.15234 -2.131756 3.801295 -11.620856 1.4242931 -515.15234 0 823500 -515.15235 -515.15235 2.934047 2.7122072 1.2367048 4.853229 -515.15235 0 823600 -515.15235 -515.15235 -0.055212149 -0.043126076 -0.048718159 -0.073792211 -515.15235 0 823700 -515.15235 -515.15235 -0.0033115918 -0.0032304367 -0.0016335655 -0.0050707732 -515.15235 0 823744 -515.15235 -515.15235 -0.0031593288 -0.0034627012 -0.0050364294 -0.00097885589 -515.15235 0 Loop time of 0.577919 on 1 procs for 583 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 = -515.147968115 -515.152346881 -515.152346881 Force two-norm initial, final = 0.853559 8.37632e-06 Force max component initial, final = 0.795568 3.99499e-06 Final line search alpha, max atom move = 1 3.99499e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46865 | 0.46865 | 0.46865 | 0.0 | 81.09 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 6.41 Comm | 0.02553 | 0.02553 | 0.02553 | 0.0 | 4.42 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04603 | | | 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 = 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 : 823744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823744 -515.05715 -515.05715 365.02287 32.882353 84.694696 977.49157 -515.05715 0 823800 -515.06108 -515.06108 -5.6344066 -7.921302 -47.163282 38.181364 -515.06108 0 823900 -515.06124 -515.06124 2.6849872 2.9735235 2.8759825 2.2054556 -515.06124 0 824000 -515.06125 -515.06125 -0.058684769 -0.1356231 0.057541903 -0.097973115 -515.06125 0 824100 -515.06125 -515.06125 -0.015613427 0.12799238 0.088699544 -0.2635322 -515.06125 0 824114 -515.06125 -515.06125 0.010151834 -0.011540626 0.027223584 0.014772544 -515.06125 0 Loop time of 0.37042 on 1 procs for 370 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057146294 -515.061246372 -515.061246372 Force two-norm initial, final = 0.822491 3.09987e-05 Force max component initial, final = 0.775377 2.16035e-05 Final line search alpha, max atom move = 1 2.16035e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29149 | 0.29149 | 0.29149 | 0.0 | 78.69 Neigh | 0.037167 | 0.037167 | 0.037167 | 0.0 | 10.03 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 3.21 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.10 Other | | 0.02942 | | | 7.94 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 = 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 : 824114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824114 -514.98554 -514.98554 426.91292 240.63184 106.69186 933.41504 -514.98554 0 824200 -514.9892 -514.9892 4.7915802 5.59827 1.328802 7.4476686 -514.9892 0 824300 -514.98927 -514.98927 2.240116 -2.0849861 3.4800171 5.3253169 -514.98927 0 824400 -514.98927 -514.98927 -2.5040806 -3.9906766 -3.5142642 -0.0073011239 -514.98927 0 824500 -514.98927 -514.98927 0.0048318176 -0.48936528 0.78472295 -0.28086222 -514.98927 0 824566 -514.98927 -514.98927 -0.018297834 0.073598401 -0.063207771 -0.06528413 -514.98927 0 Loop time of 0.40769 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.985541008 -514.989270367 -514.989270367 Force two-norm initial, final = 0.805528 0.000105807 Force max component initial, final = 0.740715 5.84271e-05 Final line search alpha, max atom move = 1 5.84271e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32916 | 0.32916 | 0.32916 | 0.0 | 80.74 Neigh | 0.033578 | 0.033578 | 0.033578 | 0.0 | 8.24 Comm | 0.012715 | 0.012715 | 0.012715 | 0.0 | 3.12 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.03177 | | | 7.79 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 = 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 : 824566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824566 -514.93678 -514.93678 388.78581 254.44449 107.88762 804.02532 -514.93678 0 824600 -514.93912 -514.93912 -3.7119521 -6.4941736 -127.75084 123.10916 -514.93912 0 824700 -514.9395 -514.9395 8.2761235 1.539785 6.8829823 16.405603 -514.9395 0 824800 -514.93951 -514.93951 0.067489202 0.053043241 0.072167518 0.077256848 -514.93951 0 824900 -514.93951 -514.93951 0.046027996 0.030555953 0.062798202 0.044729832 -514.93951 0 825000 -514.93951 -514.93951 5.4655692e-06 -6.9969594e-05 -1.1231601e-05 9.7597903e-05 -514.93951 0 825062 -514.93951 -514.93951 9.2827014e-08 5.2097225e-07 -4.7616687e-07 2.3367565e-07 -514.93951 0 Loop time of 0.429384 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936784437 -514.939505351 -514.939505351 Force two-norm initial, final = 0.700929 6.30615e-09 Force max component initial, final = 0.638336 1.44957e-09 Final line search alpha, max atom move = 1 1.44957e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35943 | 0.35943 | 0.35943 | 0.0 | 83.71 Neigh | 0.0231 | 0.0231 | 0.0231 | 0.0 | 5.38 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.91 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03381 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 825062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825062 -514.90686 -514.90686 206.75814 -17.301471 72.354538 565.22136 -514.90686 0 825100 -514.90796 -514.90796 2.9881467 26.385032 -21.234568 3.813976 -514.90796 0 825200 -514.90811 -514.90811 -0.38209355 -0.046763348 -0.39350701 -0.70601029 -514.90811 0 825300 -514.90811 -514.90811 0.080022698 -0.2908962 0.29484987 0.23611443 -514.90811 0 825400 -514.90811 -514.90811 0.062635395 -0.021319223 0.019895933 0.18932947 -514.90811 0 825500 -514.90811 -514.90811 -0.002280918 -0.0017999316 0.0034595643 -0.0085023869 -514.90811 0 825600 -514.90811 -514.90811 -0.000283996 0.00020093974 0.00051032992 -0.0015632577 -514.90811 0 825700 -514.90811 -514.90811 -0.00026650757 -8.6935084e-05 -2.8297989e-05 -0.00068428965 -514.90811 0 825788 -514.90811 -514.90811 1.1445335e-05 9.327379e-06 1.0855684e-05 1.4152943e-05 -514.90811 0 Loop time of 0.690054 on 1 procs for 726 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 = -514.906864477 -514.908114252 -514.908114252 Force two-norm initial, final = 0.467359 1.68381e-08 Force max component initial, final = 0.448942 1.12411e-08 Final line search alpha, max atom move = 1 1.12411e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59338 | 0.59338 | 0.59338 | 0.0 | 85.99 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 2.70 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.05787 | | | 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: 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 = 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 : 825788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825788 -514.8921 -514.8921 134.12759 -16.152874 30.029055 388.50659 -514.8921 0 825800 -514.89239 -514.89239 -1.8616632 -13.150431 -12.327356 19.892797 -514.89239 0 825900 -514.8926 -514.8926 1.7394436 3.4597755 -3.0448682 4.8034236 -514.8926 0 826000 -514.8926 -514.8926 1.5881305 2.5737237 -2.3792697 4.5699374 -514.8926 0 826100 -514.8926 -514.8926 -0.62993734 -0.64633715 -0.66892874 -0.57454612 -514.8926 0 826200 -514.8926 -514.8926 0.23575065 0.26318175 0.20608121 0.23798899 -514.8926 0 826300 -514.8926 -514.8926 -0.0034255874 0.0095218155 0.02206631 -0.041864887 -514.8926 0 826356 -514.8926 -514.8926 3.8560627e-05 -0.00085678133 -0.00028893948 0.0012614027 -514.8926 0 Loop time of 0.669658 on 1 procs for 568 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 = -514.892099662 -514.892604696 -514.892604696 Force two-norm initial, final = 0.316544 1.30274e-06 Force max component initial, final = 0.30867 1.00216e-06 Final line search alpha, max atom move = 1 1.00216e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56766 | 0.56766 | 0.56766 | 0.0 | 84.77 Neigh | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.96 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 2.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.06199 | | | 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: 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 : 826356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826356 -514.89307 -514.89307 69.861776 32.520947 -0.90912257 177.9735 -514.89307 0 826400 -514.89313 -514.89313 -9.0124345 -10.144527 0.93218467 -17.824961 -514.89313 0 826500 -514.89314 -514.89314 -0.21467505 -0.26086398 -0.16396337 -0.2191978 -514.89314 0 826600 -514.89314 -514.89314 0.0045834159 0.00045983974 0.0028660306 0.010424377 -514.89314 0 826620 -514.89314 -514.89314 0.0022848367 0.0090585212 -0.001385441 -0.00081857008 -514.89314 0 Loop time of 0.313599 on 1 procs for 264 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 = -514.893067809 -514.893136841 -514.893136841 Force two-norm initial, final = 0.144904 7.67687e-06 Force max component initial, final = 0.141427 7.19892e-06 Final line search alpha, max atom move = 1 7.19892e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25999 | 0.25999 | 0.25999 | 0.0 | 82.91 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 5.09 Comm | 0.0091789 | 0.0091789 | 0.0091789 | 0.0 | 2.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.10 Other | | 0.02811 | | | 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 = 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 : 826620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826620 -514.90895 -514.90895 -21.124263 67.055578 -39.054956 -91.373413 -514.90895 0 826700 -514.90903 -514.90903 -2.4122046 -4.5648737 1.1955402 -3.8672803 -514.90903 0 826800 -514.90903 -514.90903 -0.20946513 0.092268995 -0.21390191 -0.50676249 -514.90903 0 826900 -514.90903 -514.90903 -0.1936004 -0.071241503 -0.15030961 -0.35925009 -514.90903 0 827000 -514.90903 -514.90903 -0.091584586 -0.074214965 -0.12531375 -0.075225047 -514.90903 0 827100 -514.90903 -514.90903 -5.0415581e-05 -5.681362e-05 -5.2542891e-05 -4.1890232e-05 -514.90903 0 827130 -514.90903 -514.90903 2.8983314e-05 -5.5328197e-05 -2.2933889e-05 0.00016521203 -514.90903 0 Loop time of 0.587388 on 1 procs for 510 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 = -514.908950791 -514.909028719 -514.909028719 Force two-norm initial, final = 0.102164 1.41528e-07 Force max component initial, final = 0.072616 1.31298e-07 Final line search alpha, max atom move = 1 1.31298e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50911 | 0.50911 | 0.50911 | 0.0 | 86.67 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 1.39 Comm | 0.016188 | 0.016188 | 0.016188 | 0.0 | 2.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05323 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 827130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827130 -514.93833 -514.93833 -139.56664 70.436392 -97.735501 -391.4008 -514.93833 0 827200 -514.93895 -514.93895 5.4888845 -14.718213 27.65259 3.5322762 -514.93895 0 827300 -514.93897 -514.93897 0.13106568 2.5373403 -1.1635415 -0.98060177 -514.93897 0 827400 -514.93897 -514.93897 0.17935914 0.22161855 0.00153495 0.31492393 -514.93897 0 827446 -514.93897 -514.93897 0.00022878717 0.0028072917 0.0030731812 -0.0051941113 -514.93897 0 Loop time of 0.309884 on 1 procs for 316 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 = -514.938333781 -514.938973836 -514.938973836 Force two-norm initial, final = 0.337992 1.35476e-05 Force max component initial, final = 0.311038 4.1277e-06 Final line search alpha, max atom move = 1 4.1277e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25851 | 0.25851 | 0.25851 | 0.0 | 83.42 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 6.78 Comm | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 2.75 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.08 Other | | 0.02154 | | | 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 = 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 : 827446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827446 -514.98155 -514.98155 -340.60861 -144.66528 -143.87371 -733.28685 -514.98155 0 827500 -514.9835 -514.9835 -14.422194 -62.94042 16.913093 2.7607464 -514.9835 0 827600 -514.98361 -514.98361 11.127763 13.256831 0.36200126 19.764457 -514.98361 0 827700 -514.98362 -514.98362 -0.28899861 0.11376186 -2.8035902 1.8228325 -514.98362 0 827800 -514.98362 -514.98362 0.16992128 0.045470971 0.26397679 0.20031609 -514.98362 0 827900 -514.98362 -514.98362 0.056979118 0.2781083 -0.061578261 -0.045592684 -514.98362 0 828000 -514.98362 -514.98362 0.12964686 0.0083172791 0.19938625 0.18123706 -514.98362 0 828100 -514.98362 -514.98362 0.10280267 0.16690711 0.14868233 -0.0071814175 -514.98362 0 828197 -514.98362 -514.98362 -0.0027776953 -0.002928355 -0.0042280125 -0.0011767185 -514.98362 0 Loop time of 0.678853 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 = -514.981552632 -514.983617644 -514.983617644 Force two-norm initial, final = 0.625576 2.10126e-05 Force max component initial, final = 0.582628 4.53738e-06 Final line search alpha, max atom move = 1 4.53738e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55919 | 0.55919 | 0.55919 | 0.0 | 82.37 Neigh | 0.045285 | 0.045285 | 0.045285 | 0.0 | 6.67 Comm | 0.020425 | 0.020425 | 0.020425 | 0.0 | 3.01 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.05309 | | | 7.82 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 = 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 : 828197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828197 -515.04438 -515.04438 -487.3549 -312.05507 -141.75242 -1008.2572 -515.04438 0 828200 -515.04485 -515.04485 625.6437 531.80184 -56.161143 1401.2904 -515.04485 0 828300 -515.04821 -515.04821 -35.067692 27.773649 -64.825836 -68.150889 -515.04821 0 828400 -515.0483 -515.0483 -0.60079284 -3.327747 0.79924755 0.72612094 -515.0483 0 828500 -515.0483 -515.0483 -0.36053963 -0.45201647 -0.24563948 -0.38396295 -515.0483 0 828600 -515.0483 -515.0483 0.0047851583 -0.021712558 0.010880344 0.025187689 -515.0483 0 828700 -515.0483 -515.0483 -0.011557914 -0.0066513861 -0.017703629 -0.010318727 -515.0483 0 828800 -515.0483 -515.0483 3.543636e-06 5.8372995e-06 6.2451346e-06 -1.4515261e-06 -515.0483 0 828804 -515.0483 -515.0483 -2.2507447e-06 2.3651916e-05 1.5875605e-05 -4.6279755e-05 -515.0483 0 Loop time of 0.537412 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.044377972 -515.048299682 -515.048299682 Force two-norm initial, final = 0.874295 4.34058e-08 Force max component initial, final = 0.800817 3.67559e-08 Final line search alpha, max atom move = 1 3.67559e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43911 | 0.43911 | 0.43911 | 0.0 | 81.71 Neigh | 0.039917 | 0.039917 | 0.039917 | 0.0 | 7.43 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 3.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04102 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 828804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828804 -515.12819 -515.12819 -469.72302 -159.47353 -118.96579 -1130.7298 -515.12819 0 828900 -515.13304 -515.13304 -27.379067 -31.00089 -51.267946 0.1316341 -515.13304 0 829000 -515.1331 -515.1331 -3.5993351 -8.948174 1.558813 -3.4086443 -515.1331 0 829100 -515.1331 -515.1331 -2.2700615 0.76110545 -4.3311372 -3.2401528 -515.1331 0 829200 -515.1331 -515.1331 -1.4871671 -2.8890172 -1.7233925 0.15090841 -515.1331 0 829300 -515.1331 -515.1331 0.10084596 0.083620978 0.12616222 0.092754678 -515.1331 0 829400 -515.1331 -515.1331 -0.01205343 -0.02260965 0.0082221209 -0.02177276 -515.1331 0 829404 -515.1331 -515.1331 -0.0050428299 -0.097103055 0.040179595 0.041794971 -515.1331 0 Loop time of 0.532987 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 = -515.128185401 -515.133103633 -515.133103633 Force two-norm initial, final = 0.945959 9.91486e-05 Force max component initial, final = 0.897641 7.7047e-05 Final line search alpha, max atom move = 1 7.7047e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43971 | 0.43971 | 0.43971 | 0.0 | 82.50 Neigh | 0.035583 | 0.035583 | 0.035583 | 0.0 | 6.68 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 2.96 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.04125 | | | 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: 19518 ave 19518 max 19518 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 : 829404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829404 -515.22769 -515.22769 -420.70357 24.288713 -93.471372 -1192.9281 -515.22769 0 829500 -515.23304 -515.23304 37.956604 81.973873 -14.838245 46.734185 -515.23304 0 829600 -515.23314 -515.23314 -0.17009644 3.8844907 -2.6588801 -1.7358999 -515.23314 0 829700 -515.23314 -515.23314 0.38970703 0.63357476 -0.93619448 1.4717408 -515.23314 0 829800 -515.23314 -515.23314 0.18485067 0.14242688 0.081912211 0.33021291 -515.23314 0 829900 -515.23314 -515.23314 0.10574063 0.24102642 0.32375038 -0.24755491 -515.23314 0 830000 -515.23314 -515.23314 0.19701649 0.18493603 0.18989368 0.21621975 -515.23314 0 830100 -515.23314 -515.23314 0.064709047 0.014855713 0.15155565 0.027715777 -515.23314 0 830200 -515.23314 -515.23314 0.0031408206 -0.012631955 0.03494339 -0.012888972 -515.23314 0 830300 -515.23314 -515.23314 0.00082799781 -0.00018876462 0.0028016608 -0.00012890276 -515.23314 0 830398 -515.23314 -515.23314 1.4066892e-06 2.1256994e-05 -3.8357901e-05 2.1320975e-05 -515.23314 0 Loop time of 0.838271 on 1 procs for 994 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 = -515.227686273 -515.233143575 -515.233143575 Force two-norm initial, final = 0.988704 4.25065e-08 Force max component initial, final = 0.946543 3.04223e-08 Final line search alpha, max atom move = 1 3.04223e-08 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 85.69 Neigh | 0.02838 | 0.02838 | 0.02838 | 0.0 | 3.39 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 2.81 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.11 Other | | 0.06693 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 830398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830398 -515.33653 -515.33653 -382.3328 142.64079 -65.882481 -1223.7567 -515.33653 0 830400 -515.33681 -515.33681 -160.29244 -259.02124 -242.34924 20.493164 -515.33681 0 830500 -515.34224 -515.34224 -7.0296181 -32.133396 25.104803 -14.060262 -515.34224 0 830600 -515.34226 -515.34226 0.70070013 1.1074344 -4.2290222 5.2236882 -515.34226 0 830700 -515.34226 -515.34226 -0.050974781 -0.12646001 0.25438147 -0.28084581 -515.34226 0 830800 -515.34226 -515.34226 0.0014029149 0.019482164 0.010755386 -0.026028806 -515.34226 0 830900 -515.34226 -515.34226 -7.7420171e-05 -8.9871776e-05 -2.6024519e-05 -0.00011636422 -515.34226 0 830914 -515.34226 -515.34226 3.9025343e-06 -6.1180058e-05 4.1554824e-05 3.1332837e-05 -515.34226 0 Loop time of 0.45583 on 1 procs for 516 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 = -515.336527743 -515.342262754 -515.342262754 Force two-norm initial, final = 1.02106 6.38854e-08 Force max component initial, final = 0.97056 4.84941e-08 Final line search alpha, max atom move = 1 4.84941e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37999 | 0.37999 | 0.37999 | 0.0 | 83.36 Neigh | 0.025949 | 0.025949 | 0.025949 | 0.0 | 5.69 Comm | 0.013419 | 0.013419 | 0.013419 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.10 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 = 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 : 830914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830914 -515.44827 -515.44827 -380.48094 146.59156 -51.454379 -1236.58 -515.44827 0 831000 -515.45413 -515.45413 -56.432216 -77.123198 -81.560174 -10.613276 -515.45413 0 831100 -515.45416 -515.45416 0.40856201 6.3386411 -3.8881546 -1.2248004 -515.45416 0 831200 -515.45417 -515.45417 2.2567003 6.3567614 1.0867759 -0.67343659 -515.45417 0 831300 -515.45417 -515.45417 0.23136752 1.9930346 -1.1020435 -0.19688847 -515.45417 0 831400 -515.45417 -515.45417 0.05175877 -0.018460121 0.062635858 0.11110057 -515.45417 0 831436 -515.45417 -515.45417 0.0059540123 0.0080221057 0.0041399513 0.00569998 -515.45417 0 Loop time of 0.491707 on 1 procs for 522 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 = -515.448268154 -515.454166146 -515.454166146 Force two-norm initial, final = 1.03379 8.51421e-06 Force max component initial, final = 0.980326 6.35615e-06 Final line search alpha, max atom move = 1 6.35615e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40999 | 0.40999 | 0.40999 | 0.0 | 83.38 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 6.13 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 2.96 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.03647 | | | 7.42 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 = 80 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831436 -515.55938 -515.55938 -481.96913 -60.838667 -89.38519 -1295.6835 -515.55938 0 831500 -515.56573 -515.56573 3.5142587 -26.403919 56.675901 -19.729206 -515.56573 0 831600 -515.56594 -515.56594 7.5914899 12.379113 2.6725895 7.7227678 -515.56594 0 831700 -515.56596 -515.56596 4.0704885 -0.086132509 6.4259052 5.8716929 -515.56596 0 831800 -515.56596 -515.56596 0.037522353 -2.5401943 0.21326952 2.4394918 -515.56596 0 831900 -515.56596 -515.56596 0.00044088324 0.001534288 -0.0022556969 0.0020440587 -515.56596 0 832000 -515.56596 -515.56596 0.00030376472 0.00017805836 -0.00010163199 0.00083486779 -515.56596 0 832100 -515.56596 -515.56596 7.1887954e-06 7.6644033e-06 7.029397e-06 6.8725859e-06 -515.56596 0 832200 -515.56596 -515.56596 6.5706122e-08 2.2107038e-08 7.1569728e-08 1.034416e-07 -515.56596 0 832294 -515.56596 -515.56596 -4.2398158e-08 1.9646513e-08 -5.3880976e-08 -9.2960011e-08 -515.56596 0 Loop time of 0.775175 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559382943 -515.565958772 -515.565958772 Force two-norm initial, final = 1.07961 8.75446e-11 Force max component initial, final = 1.02678 7.36734e-11 Final line search alpha, max atom move = 1 7.36734e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6404 | 0.6404 | 0.6404 | 0.0 | 82.61 Neigh | 0.049177 | 0.049177 | 0.049177 | 0.0 | 6.34 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 3.00 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.11 Other | | 0.06139 | | | 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: 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 = 126 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832294 -515.66899 -515.66899 -571.19659 -166.56287 -57.764321 -1489.2626 -515.66899 0 832300 -515.67329 -515.67329 101.36563 191.84245 111.91155 0.34288689 -515.67329 0 832400 -515.67674 -515.67674 -88.550059 -156.14336 -78.863733 -30.643082 -515.67674 0 832500 -515.67681 -515.67681 -0.97013738 0.49465805 2.914851 -6.3199212 -515.67681 0 832600 -515.67682 -515.67682 3.5021966 2.9686394 6.353503 1.1844475 -515.67682 0 832700 -515.67682 -515.67682 -0.24793137 0.52482279 -1.1806129 -0.088003971 -515.67682 0 832800 -515.67682 -515.67682 -0.00048725702 0.0008104318 -0.0011352745 -0.0011369283 -515.67682 0 832818 -515.67682 -515.67682 -0.0007851075 -0.0005555409 -0.0016653819 -0.0001343997 -515.67682 0 Loop time of 0.500481 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 = -515.668994041 -515.676816039 -515.676816039 Force two-norm initial, final = 1.232 2.02546e-06 Force max component initial, final = 1.17963 1.31836e-06 Final line search alpha, max atom move = 1 1.31836e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4012 | 0.4012 | 0.4012 | 0.0 | 80.16 Neigh | 0.044135 | 0.044135 | 0.044135 | 0.0 | 8.82 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 3.12 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.03889 | | | 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: 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 = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832818 -515.77377 -515.77377 -520.04222 -144.73836 39.192943 -1454.5813 -515.77377 0 832900 -515.78019 -515.78019 82.910336 24.326611 100.95863 123.44577 -515.78019 0 833000 -515.78042 -515.78042 2.9330633 -7.7927164 7.2866108 9.3052956 -515.78042 0 833100 -515.78042 -515.78042 -0.72461211 -0.4705852 -4.9568695 3.2536184 -515.78042 0 833200 -515.78042 -515.78042 0.020370974 0.026852715 0.18098645 -0.14672624 -515.78042 0 833300 -515.78042 -515.78042 0.19404957 0.22478882 0.10664881 0.25071108 -515.78042 0 833368 -515.78042 -515.78042 0.01021039 0.024359528 0.024515994 -0.018244351 -515.78042 0 Loop time of 0.4881 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773772091 -515.780419546 -515.780419546 Force two-norm initial, final = 1.19503 3.1302e-05 Force max component initial, final = 1.15152 1.93976e-05 Final line search alpha, max atom move = 1 1.93976e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39769 | 0.39769 | 0.39769 | 0.0 | 81.48 Neigh | 0.037618 | 0.037618 | 0.037618 | 0.0 | 7.71 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.03735 | | | 7.65 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: 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 = 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 : 833368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833368 -515.85981 -515.85981 -394.35543 -150.15391 114.85958 -1147.772 -515.85981 0 833400 -515.86307 -515.86307 40.678114 28.452496 47.46187 46.119977 -515.86307 0 833500 -515.86351 -515.86351 -2.8731096 -6.21393 -0.50002656 -1.9053723 -515.86351 0 833600 -515.86352 -515.86352 -0.45810653 -0.39733995 0.26809946 -1.2450791 -515.86352 0 833700 -515.86352 -515.86352 -0.1508885 -0.78447623 -0.26064157 0.59245229 -515.86352 0 833800 -515.86352 -515.86352 0.060021082 0.085373397 -0.21764231 0.31233216 -515.86352 0 833900 -515.86352 -515.86352 0.092802451 0.055276675 0.3250431 -0.10191243 -515.86352 0 834000 -515.86352 -515.86352 0.045422309 0.029973692 -0.067078342 0.17337158 -515.86352 0 834100 -515.86352 -515.86352 0.13286915 0.43493974 -0.088978048 0.052645753 -515.86352 0 834200 -515.86352 -515.86352 0.0025500837 0.0021469195 0.0031195937 0.0023837377 -515.86352 0 834300 -515.86352 -515.86352 2.4534526e-05 2.5945999e-05 2.5996664e-05 2.1660916e-05 -515.86352 0 834331 -515.86352 -515.86352 -4.6268589e-07 2.0082387e-06 -1.6050934e-06 -1.791203e-06 -515.86352 0 Loop time of 0.896967 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859808291 -515.86351701 -515.86351701 Force two-norm initial, final = 0.949229 3.25747e-09 Force max component initial, final = 0.908211 1.58849e-09 Final line search alpha, max atom move = 1 1.58849e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76222 | 0.76222 | 0.76222 | 0.0 | 84.98 Neigh | 0.031643 | 0.031643 | 0.031643 | 0.0 | 3.53 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 2.92 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.10 Other | | 0.07582 | | | 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: 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 = 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 : 834331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834331 -515.91354 -515.91354 -253.98286 -199.80132 178.67485 -740.82212 -515.91354 0 834400 -515.91494 -515.91494 -34.921426 -18.083312 6.9688784 -93.649845 -515.91494 0 834500 -515.91501 -515.91501 0.15732578 0.023416079 0.44386619 0.0046950848 -515.91501 0 834600 -515.91501 -515.91501 -0.0016800571 0.090403741 -0.12482123 0.029377321 -515.91501 0 834700 -515.91501 -515.91501 0.019993894 0.094645973 -0.059034645 0.024370354 -515.91501 0 834743 -515.91501 -515.91501 -0.00054233382 -0.0056815264 -0.0087620986 0.012816624 -515.91501 0 Loop time of 0.410748 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 = -515.913542477 -515.915007351 -515.915007351 Force two-norm initial, final = 0.640927 1.35921e-05 Force max component initial, final = 0.586015 1.01394e-05 Final line search alpha, max atom move = 1 1.01394e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34374 | 0.34374 | 0.34374 | 0.0 | 83.69 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 4.75 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.10 Other | | 0.03479 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 834743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834743 -515.93001 -515.93001 -197.09082 -365.63879 148.57496 -374.20864 -515.93001 0 834800 -515.93035 -515.93035 15.957773 1.8765102 13.571 32.425808 -515.93035 0 834900 -515.93038 -515.93038 0.28584938 1.3698354 -1.0185633 0.50627603 -515.93038 0 835000 -515.93038 -515.93038 0.27632 0.30464995 -0.089632818 0.61394286 -515.93038 0 835100 -515.93038 -515.93038 0.0024744106 0.087553332 0.095070268 -0.17520037 -515.93038 0 835200 -515.93038 -515.93038 0.0006128324 0.00037447955 0.0032960074 -0.0018319897 -515.93038 0 835254 -515.93038 -515.93038 2.1718925e-05 -0.00026024296 0.00040798873 -8.2588996e-05 -515.93038 0 Loop time of 0.505907 on 1 procs for 511 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 = -515.930011638 -515.930375753 -515.930375753 Force two-norm initial, final = 0.436107 3.89408e-07 Force max component initial, final = 0.295957 3.22594e-07 Final line search alpha, max atom move = 1 3.22594e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41822 | 0.41822 | 0.41822 | 0.0 | 82.67 Neigh | 0.029722 | 0.029722 | 0.029722 | 0.0 | 5.87 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 3.01 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.11 Other | | 0.04209 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 835254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835254 -515.91204 -515.91204 -140.31892 -503.18956 113.59324 -31.360441 -515.91204 0 835300 -515.91209 -515.91209 -3.6067673 -3.5241523 -6.198594 -1.0975558 -515.91209 0 835400 -515.91209 -515.91209 -0.1123808 -0.077662328 -0.077489164 -0.1819909 -515.91209 0 835443 -515.91209 -515.91209 0.00061033346 0.00010546323 0.0012183815 0.00050715568 -515.91209 0 Loop time of 0.167719 on 1 procs for 189 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912038766 -515.912085498 -515.912085498 Force two-norm initial, final = 0.408736 2.47875e-06 Force max component initial, final = 0.397914 9.63297e-07 Final line search alpha, max atom move = 1 9.63297e-07 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14734 | 0.14734 | 0.14734 | 0.0 | 87.85 Neigh | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.91 Comm | 0.0045936 | 0.0045936 | 0.0045936 | 0.0 | 2.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.11 Other | | 0.01404 | | | 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: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835443 -515.8656 -515.8656 -13.27367 -498.62864 148.91274 309.8949 -515.8656 0 835500 -515.86599 -515.86599 -27.823185 -5.8714732 -40.980515 -36.617566 -515.86599 0 835600 -515.866 -515.866 -0.18250106 1.338323 -0.83471743 -1.0511088 -515.866 0 835700 -515.866 -515.866 -0.011883127 -0.012776457 -0.0090241727 -0.013848751 -515.866 0 835800 -515.866 -515.866 -3.3404035e-07 0.00018297525 -8.51984e-05 -9.8778973e-05 -515.866 0 835884 -515.866 -515.866 -5.5323306e-08 -9.2650826e-08 -1.3749979e-07 6.4180698e-08 -515.866 0 Loop time of 0.383406 on 1 procs for 441 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865603802 -515.865997623 -515.865997623 Force two-norm initial, final = 0.486127 1.71926e-10 Force max component initial, final = 0.394276 1.08714e-10 Final line search alpha, max atom move = 1 1.08714e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32348 | 0.32348 | 0.32348 | 0.0 | 84.37 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 4.48 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 2.93 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03098 | | | 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 = 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 : 835884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835884 -515.79956 -515.79956 149.72585 -376.05757 209.37615 615.85896 -515.79956 0 835900 -515.80058 -515.80058 1.0673639 9.1279453 2.4999183 -8.425772 -515.80058 0 836000 -515.80081 -515.80081 0.81760128 -6.9304451 1.4654884 7.9177605 -515.80081 0 836100 -515.80081 -515.80081 -0.70924301 -1.2308401 -0.31852424 -0.5783647 -515.80081 0 836200 -515.80081 -515.80081 -0.18484544 -0.31898527 -0.095055194 -0.14049585 -515.80081 0 836300 -515.80081 -515.80081 -1.0461757e-05 0.0018069759 0.001852512 -0.0036908731 -515.80081 0 836368 -515.80081 -515.80081 1.0937799e-05 8.8195687e-06 9.5581624e-06 1.4435666e-05 -515.80081 0 Loop time of 0.412541 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799561884 -515.800812834 -515.800812834 Force two-norm initial, final = 0.6134 2.53056e-08 Force max component initial, final = 0.486981 1.14136e-08 Final line search alpha, max atom move = 1 1.14136e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3446 | 0.3446 | 0.3446 | 0.0 | 83.53 Neigh | 0.023021 | 0.023021 | 0.023021 | 0.0 | 5.58 Comm | 0.012257 | 0.012257 | 0.012257 | 0.0 | 2.97 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.03214 | | | 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: 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 : 836368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836368 -515.72546 -515.72546 318.69932 -166.02979 260.67718 861.45056 -515.72546 0 836400 -515.72752 -515.72752 -105.49657 -51.371673 -49.050798 -216.06723 -515.72752 0 836500 -515.72776 -515.72776 0.62390266 0.69628479 17.699189 -16.523766 -515.72776 0 836600 -515.72776 -515.72776 0.68530906 -2.7124513 1.4606971 3.3076814 -515.72776 0 836700 -515.72776 -515.72776 1.238205 1.2989068 1.2784854 1.1372229 -515.72776 0 836800 -515.72776 -515.72776 -0.00098677729 -0.0027924768 -0.00055262343 0.0003847684 -515.72776 0 836808 -515.72776 -515.72776 -0.0016733489 -0.054732855 0.01968573 0.030027078 -515.72776 0 Loop time of 0.392989 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72545873 -515.727759983 -515.727759983 Force two-norm initial, final = 0.751941 5.22248e-05 Force max component initial, final = 0.681268 4.33013e-05 Final line search alpha, max atom move = 1 4.33013e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31632 | 0.31632 | 0.31632 | 0.0 | 80.49 Neigh | 0.034099 | 0.034099 | 0.034099 | 0.0 | 8.68 Comm | 0.012243 | 0.012243 | 0.012243 | 0.0 | 3.12 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.10 Other | | 0.02986 | | | 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: 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 = 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 : 836808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836808 -515.65512 -515.65512 426.96865 5.9276126 269.45653 1005.5218 -515.65512 0 836900 -515.65812 -515.65812 13.306287 6.2071463 23.39031 10.321406 -515.65812 0 837000 -515.65817 -515.65817 -1.7343988 -0.67774055 -1.2272331 -3.2982226 -515.65817 0 837100 -515.65817 -515.65817 0.042029462 0.076485271 -0.40289651 0.45249962 -515.65817 0 837200 -515.65817 -515.65817 0.0052172176 0.16942367 0.043744949 -0.19751697 -515.65817 0 837300 -515.65817 -515.65817 0.0019433452 0.0026244815 0.0041926388 -0.00098708454 -515.65817 0 837303 -515.65817 -515.65817 -3.2993376e-05 0.00042324627 -0.00036935438 -0.00015287202 -515.65817 0 Loop time of 0.429499 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655123836 -515.658168342 -515.658168342 Force two-norm initial, final = 0.85398 5.74875e-07 Force max component initial, final = 0.795411 3.34937e-07 Final line search alpha, max atom move = 1 3.34937e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35432 | 0.35432 | 0.35432 | 0.0 | 82.50 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 6.51 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.03373 | | | 7.85 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: 19510 ave 19510 max 19510 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 = 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 : 837303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837303 -515.59554 -515.59554 423.26289 5.2344138 233.34241 1031.2118 -515.59554 0 837400 -515.59848 -515.59848 7.3338421 -5.5532937 17.598509 9.9563109 -515.59848 0 837500 -515.5985 -515.5985 4.5835986 3.6505837 6.0689405 4.0312717 -515.5985 0 837600 -515.59851 -515.59851 -1.2213265 -1.4882948 -0.8108362 -1.3648485 -515.59851 0 837700 -515.59851 -515.59851 -0.032836073 -0.21024193 0.20953607 -0.097802356 -515.59851 0 837800 -515.59851 -515.59851 -0.0013747984 -0.0016494497 -0.00089758761 -0.0015773578 -515.59851 0 837813 -515.59851 -515.59851 0.0014618174 0.00098283511 0.001733979 0.0016686382 -515.59851 0 Loop time of 0.448883 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59554032 -515.598505676 -515.598505676 Force two-norm initial, final = 0.863397 2.27958e-06 Force max component initial, final = 0.816009 1.37261e-06 Final line search alpha, max atom move = 1 1.37261e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37303 | 0.37303 | 0.37303 | 0.0 | 83.10 Neigh | 0.025708 | 0.025708 | 0.025708 | 0.0 | 5.73 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 3.01 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03609 | | | 8.04 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 = 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 : 837813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837813 -515.55028 -515.55028 429.20244 117.80566 178.05527 991.74638 -515.55028 0 837900 -515.55307 -515.55307 0.3473097 3.7730925 2.4639396 -5.195103 -515.55307 0 838000 -515.5531 -515.5531 -4.7410617 -8.7430691 -7.5431096 2.0629936 -515.5531 0 838100 -515.5531 -515.5531 0.13934898 0.18481162 0.17982026 0.053415057 -515.5531 0 838200 -515.5531 -515.5531 -0.06971124 0.14565381 0.036459381 -0.39124691 -515.5531 0 838300 -515.5531 -515.5531 -8.8323409e-06 5.4479615e-05 -0.00022729911 0.00014632247 -515.5531 0 838379 -515.5531 -515.5531 8.4284945e-06 1.8371057e-05 -0.00017561463 0.00018252905 -515.5531 0 Loop time of 0.501586 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550282677 -515.553103188 -515.553103188 Force two-norm initial, final = 0.826076 2.02034e-07 Force max component initial, final = 0.785063 1.44488e-07 Final line search alpha, max atom move = 1 1.44488e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40896 | 0.40896 | 0.40896 | 0.0 | 81.53 Neigh | 0.0374 | 0.0374 | 0.0374 | 0.0 | 7.46 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 3.06 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.10 Other | | 0.03927 | | | 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: 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 = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838379 -515.52217 -515.52217 346.95554 55.003526 145.50951 840.35357 -515.52217 0 838400 -515.52353 -515.52353 -53.198385 23.414765 -38.933951 -144.07597 -515.52353 0 838500 -515.52393 -515.52393 3.5006989 -2.4982156 4.0896031 8.9107091 -515.52393 0 838600 -515.52393 -515.52393 2.5906956 2.3118346 0.65655491 4.8036972 -515.52393 0 838700 -515.52393 -515.52393 1.6314879 2.2829926 -0.057956661 2.6694276 -515.52393 0 838800 -515.52394 -515.52394 -0.17850528 -0.30038202 0.076811821 -0.31194564 -515.52394 0 838900 -515.52394 -515.52394 0.02615111 0.026460684 0.028166141 0.023826506 -515.52394 0 838964 -515.52394 -515.52394 -0.00022900984 -0.00081958771 -0.00015337763 0.00028593581 -515.52394 0 Loop time of 0.506571 on 1 procs for 585 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 = -515.522173204 -515.523935623 -515.523935623 Force two-norm initial, final = 0.692716 1.56291e-06 Force max component initial, final = 0.66548 6.49229e-07 Final line search alpha, max atom move = 1 6.49229e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4201 | 0.4201 | 0.4201 | 0.0 | 82.93 Neigh | 0.030985 | 0.030985 | 0.030985 | 0.0 | 6.12 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.03976 | | | 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 = 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 : 838964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838964 -515.50599 -515.50599 191.59091 -94.08635 85.879012 582.98007 -515.50599 0 839000 -515.50665 -515.50665 -57.695462 -52.033801 -108.6937 -12.358889 -515.50665 0 839100 -515.50673 -515.50673 0.63523478 1.1741493 0.35138057 0.38017445 -515.50673 0 839200 -515.50673 -515.50673 -0.10973738 -0.10688926 0.53056976 -0.75289265 -515.50673 0 839300 -515.50673 -515.50673 -0.054105501 -0.038998531 -0.090591851 -0.03272612 -515.50673 0 839400 -515.50673 -515.50673 -1.2960947e-05 -1.2568316e-05 -1.300296e-05 -1.3311567e-05 -515.50673 0 839500 -515.50673 -515.50673 -9.7905488e-09 -3.0218222e-09 -2.0764793e-08 -5.5850311e-09 -515.50673 0 839501 -515.50673 -515.50673 -5.4543476e-10 -6.9192499e-08 1.5660782e-07 -8.905162e-08 -515.50673 0 Loop time of 0.465479 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 = -515.505990048 -515.506727468 -515.506727468 Force two-norm initial, final = 0.481085 1.57841e-10 Force max component initial, final = 0.4618 1.24077e-10 Final line search alpha, max atom move = 1 1.24077e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39052 | 0.39052 | 0.39052 | 0.0 | 83.90 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 5.07 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 2.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.11 Other | | 0.03706 | | | 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: 19510 ave 19510 max 19510 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 : 839501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839501 -515.49979 -515.49979 138.33099 -14.795475 39.018327 390.77013 -515.49979 0 839600 -515.50005 -515.50005 1.1909998 5.040624 8.8363456 -10.30397 -515.50005 0 839700 -515.50006 -515.50006 -0.58257775 -2.1609884 0.67149749 -0.25824232 -515.50006 0 839800 -515.50006 -515.50006 -0.84867784 -1.7671087 -1.34743 0.56850526 -515.50006 0 839900 -515.50006 -515.50006 0.19018567 0.2274516 0.10521587 0.23788954 -515.50006 0 840000 -515.50006 -515.50006 0.0009201656 -0.0038760994 0.0027387537 0.0038978425 -515.50006 0 840002 -515.50006 -515.50006 0.0014240167 0.0011289067 0.001963758 0.0011793856 -515.50006 0 Loop time of 0.454131 on 1 procs for 501 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 = -515.49978926 -515.500064798 -515.500064798 Force two-norm initial, final = 0.315031 2.50747e-06 Force max component initial, final = 0.309595 1.55603e-06 Final line search alpha, max atom move = 1 1.55603e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 84.72 Neigh | 0.017027 | 0.017027 | 0.017027 | 0.0 | 3.75 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 2.93 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.03847 | | | 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 = 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 : 840002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840002 -515.50389 -515.50389 113.28916 75.253352 3.2413272 261.37281 -515.50389 0 840100 -515.50398 -515.50398 -2.5751326 -2.4225339 -1.9921465 -3.3107174 -515.50398 0 840200 -515.50398 -515.50398 0.036319272 0.061676563 -0.10162074 0.14890199 -515.50398 0 840300 -515.50398 -515.50398 0.0039559394 -0.011095947 0.021950671 0.0010130937 -515.50398 0 840400 -515.50398 -515.50398 7.9411337e-05 0.00072674028 0.0008155959 -0.0013041022 -515.50398 0 840427 -515.50398 -515.50398 8.5995602e-08 -1.5921619e-06 2.253204e-06 -4.0305526e-07 -515.50398 0 Loop time of 0.374814 on 1 procs for 425 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.503889537 -515.503981215 -515.503981215 Force two-norm initial, final = 0.21665 7.74453e-09 Force max component initial, final = 0.207101 1.78555e-09 Final line search alpha, max atom move = 1 1.78555e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31786 | 0.31786 | 0.31786 | 0.0 | 84.81 Neigh | 0.014491 | 0.014491 | 0.014491 | 0.0 | 3.87 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 2.94 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.11 Other | | 0.03098 | | | 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: 19510 ave 19510 max 19510 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 : 840427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840427 -515.51803 -515.51803 98.112644 164.49727 -25.860374 155.70104 -515.51803 0 840500 -515.51809 -515.51809 4.6222745 -3.75069 17.095784 0.52172942 -515.51809 0 840600 -515.51809 -515.51809 0.27246118 0.27120754 0.31177979 0.2343962 -515.51809 0 840678 -515.51809 -515.51809 0.0042815612 -0.010383629 0.0070678753 0.016160437 -515.51809 0 Loop time of 0.226335 on 1 procs for 251 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 = -515.518032185 -515.518091607 -515.518091607 Force two-norm initial, final = 0.184605 2.30384e-05 Force max component initial, final = 0.130351 1.2806e-05 Final line search alpha, max atom move = 1 1.2806e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19473 | 0.19473 | 0.19473 | 0.0 | 86.03 Neigh | 0.0054054 | 0.0054054 | 0.0054054 | 0.0 | 2.39 Comm | 0.0064404 | 0.0064404 | 0.0064404 | 0.0 | 2.85 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.11 Other | | 0.01948 | | | 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: 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 : 840678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840678 -515.54167 -515.54167 21.770346 124.19439 -57.117714 -1.7656339 -515.54167 0 840700 -515.54185 -515.54185 -15.79816 -7.9092871 -8.9237117 -30.561481 -515.54185 0 840800 -515.54185 -515.54185 0.10208604 -0.094636289 0.76156301 -0.36066859 -515.54185 0 840900 -515.54185 -515.54185 0.033565841 -0.0033915691 0.10212028 0.0019688088 -515.54185 0 840945 -515.54185 -515.54185 -0.0098047666 -0.032855879 -0.027719747 0.031161327 -515.54185 0 Loop time of 0.227863 on 1 procs for 267 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541674153 -515.541854692 -515.541854692 Force two-norm initial, final = 0.131824 4.31138e-05 Force max component initial, final = 0.0984201 2.6036e-05 Final line search alpha, max atom move = 1 2.6036e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19578 | 0.19578 | 0.19578 | 0.0 | 85.92 Neigh | 0.0062082 | 0.0062082 | 0.0062082 | 0.0 | 2.72 Comm | 0.0066278 | 0.0066278 | 0.0066278 | 0.0 | 2.91 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.10 Other | | 0.01896 | | | 8.32 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: 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 : 840945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840945 -515.57705 -515.57705 -136.59866 -81.061735 -91.964928 -236.76931 -515.57705 0 841000 -515.57769 -515.57769 -10.109137 32.194339 -38.145666 -24.376084 -515.57769 0 841100 -515.57769 -515.57769 2.5371822 1.5094643 0.45585792 5.6462245 -515.57769 0 841200 -515.57769 -515.57769 0.10085313 0.24667374 0.091356346 -0.035470707 -515.57769 0 841300 -515.57769 -515.57769 0.33647561 0.36043412 0.32465249 0.32434022 -515.57769 0 841400 -515.57769 -515.57769 2.1642449e-06 -0.00011798539 0.00011611895 8.3591785e-06 -515.57769 0 841500 -515.57769 -515.57769 -4.4522563e-09 3.7373541e-08 -8.5110976e-08 3.4380666e-08 -515.57769 0 841579 -515.57769 -515.57769 -3.108918e-08 2.8067611e-08 -3.7052333e-08 -8.4282819e-08 -515.57769 0 Loop time of 0.539213 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577047556 -515.57769257 -515.57769257 Force two-norm initial, final = 0.245101 7.7969e-11 Force max component initial, final = 0.18763 6.67882e-11 Final line search alpha, max atom move = 1 6.67882e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46033 | 0.46033 | 0.46033 | 0.0 | 85.37 Neigh | 0.017412 | 0.017412 | 0.017412 | 0.0 | 3.23 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.92 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.04501 | | | 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: 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 = 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 : 841579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841579 -515.62445 -515.62445 -177.00506 -14.436306 -110.91022 -405.66866 -515.62445 0 841600 -515.62542 -515.62542 -6.4994058 -9.1324613 8.8244023 -19.190158 -515.62542 0 841700 -515.6255 -515.6255 0.080010983 1.3162736 -1.4399396 0.36369894 -515.6255 0 841800 -515.6255 -515.6255 -0.11907775 -0.081076048 -0.11208066 -0.16407655 -515.6255 0 841900 -515.6255 -515.6255 -0.00040857402 -0.0054579742 -0.0014663689 0.005698621 -515.6255 0 841980 -515.6255 -515.6255 0.001770692 0.0017502278 0.0018819633 0.001679885 -515.6255 0 Loop time of 0.345429 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624447093 -515.625496188 -515.625496188 Force two-norm initial, final = 0.365163 2.43647e-06 Force max component initial, final = 0.321435 1.49096e-06 Final line search alpha, max atom move = 1 1.49096e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29289 | 0.29289 | 0.29289 | 0.0 | 84.79 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.80 Comm | 0.010132 | 0.010132 | 0.010132 | 0.0 | 2.93 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.11 Other | | 0.02883 | | | 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: 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 : 841980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841980 -515.67996 -515.67996 -250.40667 -26.575081 -150.40548 -574.23945 -515.67996 0 842000 -515.68131 -515.68131 109.00545 169.07669 36.433792 121.50587 -515.68131 0 842100 -515.68148 -515.68148 -1.3270946 9.0203068 -15.097452 2.0958614 -515.68148 0 842200 -515.68148 -515.68148 2.9122168 3.3445172 2.9332308 2.4589023 -515.68148 0 842300 -515.68148 -515.68148 0.865745 0.19316511 1.1010006 1.3030693 -515.68148 0 842400 -515.68148 -515.68148 -0.2594038 -0.1361759 -0.51271154 -0.12932394 -515.68148 0 842500 -515.68148 -515.68148 -0.00042406156 -0.00041545185 0.00032465767 -0.0011813905 -515.68148 0 842540 -515.68148 -515.68148 0.0018639802 0.0024839559 0.00053734933 0.0025706354 -515.68148 0 Loop time of 0.526619 on 1 procs for 560 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 = -515.679961177 -515.68147914 -515.68147914 Force two-norm initial, final = 0.500378 2.95005e-06 Force max component initial, final = 0.45493 2.03652e-06 Final line search alpha, max atom move = 1 2.03652e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43659 | 0.43659 | 0.43659 | 0.0 | 82.90 Neigh | 0.029414 | 0.029414 | 0.029414 | 0.0 | 5.59 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.03 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04402 | | | 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: 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 = 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 : 842540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842540 -515.74081 -515.74081 -276.39793 -7.3300686 -171.25013 -650.61359 -515.74081 0 842600 -515.74244 -515.74244 20.689833 -29.042159 27.475867 63.635789 -515.74244 0 842700 -515.74248 -515.74248 0.47674324 1.9268994 -1.8563478 1.3596781 -515.74248 0 842800 -515.74248 -515.74248 -0.10778253 -0.00043558925 -1.1371161 0.81420408 -515.74248 0 842900 -515.74248 -515.74248 0.39649423 1.2617657 -0.41004308 0.33776003 -515.74248 0 843000 -515.74248 -515.74248 -0.0034701504 -0.0013980524 -0.0053076851 -0.0037047135 -515.74248 0 843100 -515.74248 -515.74248 1.1890013e-07 2.9154158e-06 5.3984696e-06 -7.9571849e-06 -515.74248 0 843127 -515.74248 -515.74248 -4.6582132e-07 -3.2535259e-07 -5.2529848e-07 -5.4681291e-07 -515.74248 0 Loop time of 0.593258 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740809936 -515.742481638 -515.742481638 Force two-norm initial, final = 0.560158 6.57672e-10 Force max component initial, final = 0.515326 4.33112e-10 Final line search alpha, max atom move = 1 4.33112e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48645 | 0.48645 | 0.48645 | 0.0 | 82.00 Neigh | 0.035869 | 0.035869 | 0.035869 | 0.0 | 6.05 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 3.04 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.11 Other | | 0.05211 | | | 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: 19518 ave 19518 max 19518 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 : 843127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843127 -515.79964 -515.79964 -166.1901 184.383 -139.14795 -543.80536 -515.79964 0 843200 -515.80075 -515.80075 3.8082215 5.6350853 0.7286481 5.0609311 -515.80075 0 843300 -515.80077 -515.80077 0.50884276 2.0284873 -0.3821706 -0.1197884 -515.80077 0 843400 -515.80077 -515.80077 0.0012527895 -0.0042992905 0.0014543435 0.0066033156 -515.80077 0 843500 -515.80077 -515.80077 -0.0021327268 -0.0008124425 -0.0013695121 -0.0042162258 -515.80077 0 843506 -515.80077 -515.80077 4.7754266e-06 -0.00011334465 -0.00015631214 0.00028398307 -515.80077 0 Loop time of 0.36261 on 1 procs for 379 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 = -515.799640558 -515.80076697 -515.80076697 Force two-norm initial, final = 0.488225 4.06921e-07 Force max component initial, final = 0.430629 2.24895e-07 Final line search alpha, max atom move = 1 2.24895e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30051 | 0.30051 | 0.30051 | 0.0 | 82.87 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 4.70 Comm | 0.011044 | 0.011044 | 0.011044 | 0.0 | 3.05 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.12 Other | | 0.03351 | | | 9.24 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 = 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 : 843506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843506 -515.84609 -515.84609 -25.119347 347.97917 -94.847206 -328.49 -515.84609 0 843600 -515.84653 -515.84653 -2.2914082 2.6200069 -5.5492689 -3.9449626 -515.84653 0 843700 -515.84653 -515.84653 0.28290719 0.24333733 0.22621441 0.37916983 -515.84653 0 843800 -515.84653 -515.84653 0.0035787072 0.18586563 -0.18590787 0.010778369 -515.84653 0 843900 -515.84653 -515.84653 0.059270077 0.056654213 0.063258331 0.057897687 -515.84653 0 844000 -515.84653 -515.84653 1.5546932e-06 -9.1050044e-07 4.4131039e-06 1.161476e-06 -515.84653 0 844013 -515.84653 -515.84653 3.7940822e-07 2.22025e-06 6.6198129e-07 -1.7440066e-06 -515.84653 0 Loop time of 0.655521 on 1 procs for 507 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 = -515.8460889 -515.8465298 -515.8465298 Force two-norm initial, final = 0.395593 2.48969e-09 Force max component initial, final = 0.275518 1.75753e-09 Final line search alpha, max atom move = 1 1.75753e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54689 | 0.54689 | 0.54689 | 0.0 | 83.43 Neigh | 0.047246 | 0.047246 | 0.047246 | 0.0 | 7.21 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.04634 | | | 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: 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 : 844013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844013 -515.87144 -515.87144 48.590794 376.69475 -81.319443 -149.60293 -515.87144 0 844100 -515.87153 -515.87153 -2.6257197 0.98720975 -6.1249643 -2.7394045 -515.87153 0 844200 -515.87153 -515.87153 -0.39580163 -0.16978276 -0.046440493 -0.97118164 -515.87153 0 844300 -515.87153 -515.87153 -0.075133237 -0.037449881 -0.13688301 -0.051066815 -515.87153 0 844400 -515.87153 -515.87153 0.032994859 0.027735759 0.11557099 -0.044322172 -515.87153 0 844451 -515.87153 -515.87153 -0.0001027923 0.00041779821 0.00019169329 -0.00091786841 -515.87153 0 Loop time of 0.408626 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871438888 -515.871529642 -515.871529642 Force two-norm initial, final = 0.328491 1.80044e-06 Force max component initial, final = 0.29824 7.2677e-07 Final line search alpha, max atom move = 1 7.2677e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35356 | 0.35356 | 0.35356 | 0.0 | 86.52 Neigh | 0.0062697 | 0.0062697 | 0.0062697 | 0.0 | 1.53 Comm | 0.011829 | 0.011829 | 0.011829 | 0.0 | 2.89 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03646 | | | 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: 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 = 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 : 844451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844451 -515.86992 -515.86992 5.7922136 238.21385 -136.61567 -84.221542 -515.86992 0 844500 -515.86996 -515.86996 -2.0905707 0.29224235 -4.5509437 -2.0130107 -515.86996 0 844600 -515.86996 -515.86996 -0.82086256 -1.2388099 -1.2786843 0.054906582 -515.86996 0 844700 -515.86996 -515.86996 -1.6633956 -1.7626901 -0.68735444 -2.5401424 -515.86996 0 844800 -515.86996 -515.86996 -0.37790468 0.04657967 -0.62772814 -0.55256558 -515.86996 0 844900 -515.86996 -515.86996 -0.023827305 -0.019023934 -0.031125526 -0.021332455 -515.86996 0 845000 -515.86996 -515.86996 -0.00011896063 -0.0013303018 -0.00013901595 0.0011124359 -515.86996 0 845016 -515.86996 -515.86996 -0.00010907937 -0.00017794592 0.00051146864 -0.00066076083 -515.86996 0 Loop time of 0.536774 on 1 procs for 565 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 = -515.869923747 -515.869962917 -515.869962917 Force two-norm initial, final = 0.229005 6.79354e-07 Force max component initial, final = 0.188602 5.23168e-07 Final line search alpha, max atom move = 1 5.23168e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46802 | 0.46802 | 0.46802 | 0.0 | 87.19 Neigh | 0.0033724 | 0.0033724 | 0.0033724 | 0.0 | 0.63 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.84 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.04931 | | | 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 = 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 : 845016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845016 -515.83778 -515.83778 -13.003089 80.591368 -174.2145 54.613867 -515.83778 0 845100 -515.83803 -515.83803 -0.97902381 -1.7386144 -0.16332341 -1.0351337 -515.83803 0 845200 -515.83803 -515.83803 -0.0063853276 -0.0063048452 -0.0030105561 -0.0098405815 -515.83803 0 845285 -515.83803 -515.83803 0.00075238872 -0.0059772432 0.0056611908 0.0025732186 -515.83803 0 Loop time of 0.26359 on 1 procs for 269 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 = -515.837778566 -515.838025356 -515.838025356 Force two-norm initial, final = 0.179649 6.98371e-06 Force max component initial, final = 0.137932 4.7323e-06 Final line search alpha, max atom move = 1 4.7323e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21697 | 0.21697 | 0.21697 | 0.0 | 82.31 Neigh | 0.015246 | 0.015246 | 0.015246 | 0.0 | 5.78 Comm | 0.0081751 | 0.0081751 | 0.0081751 | 0.0 | 3.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.10 Other | | 0.02289 | | | 8.68 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: 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 = 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 : 845285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845285 -515.77525 -515.77525 68.082809 12.818584 -128.42135 319.85119 -515.77525 0 845300 -515.77617 -515.77617 -27.803795 -32.015929 -22.740009 -28.655447 -515.77617 0 845400 -515.77629 -515.77629 -3.0763571 0.91794579 18.125956 -28.272974 -515.77629 0 845500 -515.77629 -515.77629 0.21422194 0.34704138 0.61952314 -0.3238987 -515.77629 0 845600 -515.77629 -515.77629 -0.87053154 -1.0284874 -1.8173031 0.23419589 -515.77629 0 845700 -515.77629 -515.77629 0.08109056 0.07916902 0.095691218 0.068411441 -515.77629 0 845702 -515.77629 -515.77629 0.0044066893 -0.00016676754 0.002221608 0.011165227 -515.77629 0 Loop time of 0.447518 on 1 procs for 417 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 = -515.775248608 -515.776294715 -515.776294715 Force two-norm initial, final = 0.316198 2.43768e-05 Force max component initial, final = 0.253242 8.83951e-06 Final line search alpha, max atom move = 1 8.83951e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 80.79 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 6.89 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 3.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.11 Other | | 0.0399 | | | 8.92 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: 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 = 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 : 845702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845702 -515.68752 -515.68752 185.28428 -5.1044498 -50.434355 611.39166 -515.68752 0 845800 -515.68988 -515.68988 25.067132 9.5650874 37.546858 28.08945 -515.68988 0 845900 -515.68989 -515.68989 -0.20753003 1.460541 -3.5535062 1.470375 -515.68989 0 846000 -515.68989 -515.68989 -0.0051848387 -0.021154607 0.011628488 -0.0060283966 -515.68989 0 846047 -515.68989 -515.68989 0.010442682 0.043550204 -0.02514557 0.012923411 -515.68989 0 Loop time of 0.357669 on 1 procs for 345 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 = -515.687523233 -515.689892813 -515.689892813 Force two-norm initial, final = 0.537644 4.25514e-05 Force max component initial, final = 0.484118 3.4493e-05 Final line search alpha, max atom move = 1 3.4493e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27848 | 0.27848 | 0.27848 | 0.0 | 77.86 Neigh | 0.038025 | 0.038025 | 0.038025 | 0.0 | 10.63 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 3.30 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.11 Other | | 0.02891 | | | 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: 19518 ave 19518 max 19518 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 : 846047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846047 -515.58327 -515.58327 295.67902 12.573532 25.379616 849.08391 -515.58327 0 846100 -515.58696 -515.58696 178.21703 93.140564 130.99692 310.5136 -515.58696 0 846200 -515.58709 -515.58709 0.32173454 -0.70251551 -0.26278204 1.9305012 -515.58709 0 846300 -515.58709 -515.58709 -0.19858236 -0.7193405 1.8420769 -1.7184835 -515.58709 0 846400 -515.58709 -515.58709 -0.069405125 0.51020461 -1.042254 0.32383401 -515.58709 0 846500 -515.58709 -515.58709 -0.002003554 0.00022406885 0.00026611183 -0.0065008425 -515.58709 0 846551 -515.58709 -515.58709 0.001072423 0.0028407949 0.0033442804 -0.0029678062 -515.58709 0 Loop time of 0.499659 on 1 procs for 504 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 = -515.583271466 -515.587087675 -515.587087675 Force two-norm initial, final = 0.731425 4.93279e-06 Force max component initial, final = 0.672457 2.64933e-06 Final line search alpha, max atom move = 1 2.64933e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40887 | 0.40887 | 0.40887 | 0.0 | 81.83 Neigh | 0.032363 | 0.032363 | 0.032363 | 0.0 | 6.48 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.07 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04247 | | | 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: 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 = 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 : 846551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846551 -515.47218 -515.47218 360.57026 9.1821937 73.071487 999.45709 -515.47218 0 846600 -515.47684 -515.47684 69.593423 -150.97145 144.67773 215.07399 -515.47684 0 846700 -515.47701 -515.47701 -1.3097892 -0.0081060582 2.4994906 -6.4207521 -515.47701 0 846800 -515.47701 -515.47701 -0.84817975 -0.26304999 -3.8673099 1.5858207 -515.47701 0 846900 -515.47702 -515.47702 0.13124944 0.33593401 0.218743 -0.16092868 -515.47702 0 847000 -515.47702 -515.47702 -0.0048256914 -0.012896798 0.049883636 -0.051463911 -515.47702 0 847100 -515.47702 -515.47702 -0.00010157329 -0.00072489115 7.5640239e-05 0.00034453103 -515.47702 0 847200 -515.47702 -515.47702 -1.1471157e-05 -1.2755421e-05 -9.0862069e-06 -1.2571842e-05 -515.47702 0 847225 -515.47702 -515.47702 2.9321155e-06 1.5711748e-05 -1.2083107e-05 5.1677062e-06 -515.47702 0 Loop time of 0.622024 on 1 procs for 674 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 = -515.472181651 -515.477015135 -515.477015135 Force two-norm initial, final = 0.855354 1.62732e-08 Force max component initial, final = 0.791772 1.2452e-08 Final line search alpha, max atom move = 1 1.2452e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51338 | 0.51338 | 0.51338 | 0.0 | 82.53 Neigh | 0.037189 | 0.037189 | 0.037189 | 0.0 | 5.98 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.05114 | | | 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: 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 : 847225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847225 -515.36051 -515.36051 302.96161 -157.54543 47.456765 1018.9735 -515.36051 0 847300 -515.36525 -515.36525 -1.4155854 -5.9368727 2.7274311 -1.0373147 -515.36525 0 847400 -515.36529 -515.36529 6.5859055 9.3580708 0.95596429 9.4436815 -515.36529 0 847500 -515.36529 -515.36529 -1.7991182 -2.4917201 2.3880026 -5.2936371 -515.36529 0 847600 -515.36529 -515.36529 0.015047236 -0.045191242 -0.044025255 0.13435821 -515.36529 0 847700 -515.36529 -515.36529 -0.0054765601 -0.0059194903 -0.0065632734 -0.0039469166 -515.36529 0 847800 -515.36529 -515.36529 -2.1218525e-05 -7.0785852e-06 -3.3492035e-05 -2.3084954e-05 -515.36529 0 847900 -515.36529 -515.36529 -2.3032775e-07 1.1275436e-06 1.4108331e-06 -3.2293599e-06 -515.36529 0 847931 -515.36529 -515.36529 -1.0694798e-06 -1.1442593e-06 -1.0131115e-06 -1.0510687e-06 -515.36529 0 Loop time of 0.679816 on 1 procs for 706 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 = -515.360510732 -515.365289932 -515.365289932 Force two-norm initial, final = 0.875646 1.48438e-09 Force max component initial, final = 0.807507 9.07188e-10 Final line search alpha, max atom move = 1 9.07188e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 83.67 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 4.52 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 3.09 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.05838 | | | 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 = 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 : 847931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847931 -515.4026 -515.4026 -166.19591 -33.402675 65.047056 -530.2321 -515.4026 0 848000 -515.40344 -515.40344 9.0280039 -39.927398 5.7758544 61.235555 -515.40344 0 848100 -515.40348 -515.40348 -0.72210482 -0.09973017 -1.1242654 -0.94231893 -515.40348 0 848200 -515.40348 -515.40348 -0.025055109 -0.05658941 -0.033194555 0.014618637 -515.40348 0 848283 -515.40348 -515.40348 0.0010566702 -0.0020201943 -0.00067119837 0.0058614032 -515.40348 0 Loop time of 0.352678 on 1 procs for 352 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 = -515.402602275 -515.403483742 -515.403483742 Force two-norm initial, final = 0.439116 1.00814e-05 Force max component initial, final = 0.420324 4.64669e-06 Final line search alpha, max atom move = 1 4.64669e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28288 | 0.28288 | 0.28288 | 0.0 | 80.21 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 8.31 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 3.14 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.029 | | | 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: 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 = 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 : 848283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848283 -515.29164 -515.29164 269.12876 -235.02904 53.820222 988.5951 -515.29164 0 848300 -515.29515 -515.29515 35.928493 7.32365 92.214529 8.2473002 -515.29515 0 848400 -515.29587 -515.29587 0.22911981 8.8392579 -2.245464 -5.9064344 -515.29587 0 848500 -515.29587 -515.29587 0.63370199 2.7582323 0.72729003 -1.5844164 -515.29587 0 848600 -515.29588 -515.29588 -2.454621 -2.0882758 -2.8842069 -2.3913803 -515.29588 0 848700 -515.29588 -515.29588 -0.28413688 -0.36286639 -0.51344059 0.023896344 -515.29588 0 848800 -515.29588 -515.29588 -0.09448883 -0.094622143 0.033714434 -0.22255878 -515.29588 0 848900 -515.29588 -515.29588 -0.51603976 -0.50063043 -0.40340039 -0.64408846 -515.29588 0 849000 -515.29588 -515.29588 0.014391925 -0.37349877 0.40872125 0.0079533005 -515.29588 0 849100 -515.29588 -515.29588 0.018953485 0.016598364 0.034278918 0.0059831718 -515.29588 0 849200 -515.29588 -515.29588 8.1722645e-05 0.0011917394 0.00011082121 -0.0010573927 -515.29588 0 849296 -515.29588 -515.29588 2.1136659e-06 8.6430178e-07 1.4387929e-06 4.0379031e-06 -515.29588 0 Loop time of 0.94784 on 1 procs for 1013 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 = -515.291636972 -515.295875479 -515.295875479 Force two-norm initial, final = 0.857314 4.48103e-09 Force max component initial, final = 0.78355 3.20005e-09 Final line search alpha, max atom move = 1 3.20005e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80197 | 0.80197 | 0.80197 | 0.0 | 84.61 Neigh | 0.028386 | 0.028386 | 0.028386 | 0.0 | 2.99 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 2.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.11 Other | | 0.08924 | | | 9.42 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: 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 = 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 : 849296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849296 -515.18943 -515.18943 302.37653 -151.62493 69.104636 989.64988 -515.18943 0 849300 -515.19087 -515.19087 -1108.7496 -1581.3003 -1793.3277 48.379271 -515.19087 0 849400 -515.19349 -515.19349 5.0142965 -7.0242532 20.719446 1.3476968 -515.19349 0 849500 -515.19354 -515.19354 -1.6970942 -5.8123814 -0.30444536 1.0255441 -515.19354 0 849600 -515.19354 -515.19354 0.0031379006 -0.0030597191 -0.013359726 0.025833147 -515.19354 0 849646 -515.19354 -515.19354 0.0021268363 0.0009025296 0.00053883889 0.0049391404 -515.19354 0 Loop time of 0.356285 on 1 procs for 350 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 = -515.189428923 -515.193538435 -515.193538435 Force two-norm initial, final = 0.843135 1.26763e-05 Force max component initial, final = 0.784611 3.91554e-06 Final line search alpha, max atom move = 1 3.91554e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 76.62 Neigh | 0.039217 | 0.039217 | 0.039217 | 0.0 | 11.01 Comm | 0.011426 | 0.011426 | 0.011426 | 0.0 | 3.21 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.09 Other | | 0.03226 | | | 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: 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 : 849646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849646 -515.09919 -515.09919 354.96498 15.098138 82.349071 967.44772 -515.09919 0 849700 -515.10287 -515.10287 -13.233081 -7.2036588 -49.089398 16.593815 -515.10287 0 849800 -515.10304 -515.10304 -10.029225 -10.011468 -19.910288 -0.16591885 -515.10304 0 849900 -515.10304 -515.10304 -1.2558847 -0.33875875 -1.7995458 -1.6293494 -515.10304 0 850000 -515.10304 -515.10304 -0.091325028 0.14203832 -0.57348638 0.15747297 -515.10304 0 850100 -515.10304 -515.10304 -0.066743981 0.10992052 -0.12360219 -0.18655027 -515.10304 0 850200 -515.10304 -515.10304 -0.0023658441 -0.016500351 0.00077076379 0.0086320548 -515.10304 0 850253 -515.10304 -515.10304 0.0005444658 0.004826412 -0.0021870759 -0.0010059387 -515.10304 0 Loop time of 0.621714 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099187558 -515.103042039 -515.103042039 Force two-norm initial, final = 0.812851 1.23614e-05 Force max component initial, final = 0.767258 3.8292e-06 Final line search alpha, max atom move = 1 3.8292e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49957 | 0.49957 | 0.49957 | 0.0 | 80.35 Neigh | 0.051174 | 0.051174 | 0.051174 | 0.0 | 8.23 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.05078 | | | 8.17 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 = 113 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 : 850253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850253 -515.02728 -515.02728 392.93134 203.57461 65.79997 909.41945 -515.02728 0 850300 -515.03047 -515.03047 27.297879 -3.2230618 60.900963 24.215737 -515.03047 0 850400 -515.03066 -515.03066 -1.6801056 -11.545289 -10.290897 16.795869 -515.03066 0 850500 -515.03068 -515.03068 -0.11634243 -1.2481867 1.473777 -0.57461757 -515.03068 0 850600 -515.03068 -515.03068 -0.50507406 -0.26115706 -0.3267928 -0.92727233 -515.03068 0 850700 -515.03068 -515.03068 0.0055870224 0.12763928 0.053179236 -0.16405745 -515.03068 0 850779 -515.03068 -515.03068 -0.00047019791 -0.00053614962 -0.00055649146 -0.00031795266 -515.03068 0 Loop time of 0.603075 on 1 procs for 526 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 = -515.027283072 -515.030677934 -515.030677934 Force two-norm initial, final = 0.776251 1.03655e-06 Force max component initial, final = 0.72151 4.41711e-07 Final line search alpha, max atom move = 1 4.41711e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48881 | 0.48881 | 0.48881 | 0.0 | 81.05 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 7.05 Comm | 0.02863 | 0.02863 | 0.02863 | 0.0 | 4.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.04247 | | | 7.04 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: 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 = 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 : 850779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850779 -514.9778 -514.9778 326.08471 200.64894 17.097684 760.50751 -514.9778 0 850800 -514.97966 -514.97966 10.755886 12.738664 0.65025341 18.87874 -514.97966 0 850900 -514.9801 -514.9801 -8.1353979 -12.26096 1.4120316 -13.557265 -514.9801 0 851000 -514.98011 -514.98011 -0.27770323 -0.908309 0.045566754 0.029632576 -514.98011 0 851100 -514.98011 -514.98011 -0.21117903 -0.17176896 -0.40945065 -0.052317465 -514.98011 0 851200 -514.98011 -514.98011 -0.05081344 -0.037105965 -0.11662011 0.001285755 -514.98011 0 851277 -514.98011 -514.98011 -0.0084640571 0.0044403351 0.00024120924 -0.030073716 -514.98011 0 Loop time of 0.505272 on 1 procs for 498 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 = -514.977800212 -514.980110107 -514.980110107 Force two-norm initial, final = 0.649187 2.47978e-05 Force max component initial, final = 0.603623 2.38703e-05 Final line search alpha, max atom move = 1 2.38703e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41385 | 0.41385 | 0.41385 | 0.0 | 81.91 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 6.58 Comm | 0.015457 | 0.015457 | 0.015457 | 0.0 | 3.06 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.04209 | | | 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: 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 = 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 : 851277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851277 -514.94723 -514.94723 146.115 -65.243849 -22.382831 525.97169 -514.94723 0 851300 -514.94803 -514.94803 -15.227516 -83.921769 -21.834671 60.073893 -514.94803 0 851400 -514.94823 -514.94823 -14.335682 -11.113155 -8.6240464 -23.269846 -514.94823 0 851500 -514.94823 -514.94823 -0.24027836 -0.52768249 0.3795278 -0.5726804 -514.94823 0 851600 -514.94823 -514.94823 0.010878604 0.18258551 -0.020600757 -0.12934895 -514.94823 0 851700 -514.94823 -514.94823 -0.00015355847 0.00034829 -0.0007476182 -6.1347218e-05 -514.94823 0 851760 -514.94823 -514.94823 -0.00055630869 -0.0016901471 -0.0011531718 0.0011743929 -514.94823 0 Loop time of 0.484263 on 1 procs for 483 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 = -514.947232672 -514.948227155 -514.948227155 Force two-norm initial, final = 0.434143 1.87804e-06 Force max component initial, final = 0.417625 1.34233e-06 Final line search alpha, max atom move = 1 1.34233e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40385 | 0.40385 | 0.40385 | 0.0 | 83.39 Neigh | 0.025389 | 0.025389 | 0.025389 | 0.0 | 5.24 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 2.98 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.03996 | | | 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: 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 = 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 : 851760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851760 -514.93214 -514.93214 103.05108 -44.849899 -25.945297 379.94843 -514.93214 0 851800 -514.93252 -514.93252 -8.1329739 -9.9658547 2.3723508 -16.805418 -514.93252 0 851900 -514.93257 -514.93257 -0.69484417 0.35905583 -1.203719 -1.2398694 -514.93257 0 852000 -514.93257 -514.93257 -0.072011711 0.4223016 -0.00095994706 -0.63737678 -514.93257 0 852100 -514.93257 -514.93257 -0.045317755 -0.0339508 -0.003865992 -0.098136473 -514.93257 0 852169 -514.93257 -514.93257 0.00010496941 -0.00015637729 -0.00062533307 0.0010966186 -514.93257 0 Loop time of 0.479919 on 1 procs for 409 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 = -514.932142362 -514.932571152 -514.932571152 Force two-norm initial, final = 0.310305 4.1924e-06 Force max component initial, final = 0.301748 9.94764e-07 Final line search alpha, max atom move = 1 9.94764e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39686 | 0.39686 | 0.39686 | 0.0 | 82.69 Neigh | 0.026138 | 0.026138 | 0.026138 | 0.0 | 5.45 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 2.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.04223 | | | 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: 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 : 852169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852169 -514.93319 -514.93319 83.683318 34.390111 -4.3251303 220.98497 -514.93319 0 852200 -514.93327 -514.93327 5.0549509 7.3892852 3.3172641 4.4583032 -514.93327 0 852300 -514.93328 -514.93328 -0.92321652 -1.1774942 -0.060704141 -1.5314512 -514.93328 0 852400 -514.93328 -514.93328 -1.1148923 -0.85040564 -2.5082498 0.013978592 -514.93328 0 852500 -514.93328 -514.93328 -0.035974414 0.00095444997 -0.091020841 -0.017856851 -514.93328 0 852600 -514.93328 -514.93328 -0.00048539322 0.00052519691 0.0017234801 -0.0037048567 -514.93328 0 852665 -514.93328 -514.93328 6.7353603e-06 2.6148324e-06 -2.1824378e-05 3.9415627e-05 -514.93328 0 Loop time of 0.530807 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 = -514.933185453 -514.933283825 -514.933283825 Force two-norm initial, final = 0.178956 8.39249e-08 Force max component initial, final = 0.17553 3.13076e-08 Final line search alpha, max atom move = 1 3.13076e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45208 | 0.45208 | 0.45208 | 0.0 | 85.17 Neigh | 0.016453 | 0.016453 | 0.016453 | 0.0 | 3.10 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 2.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.0465 | | | 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 = 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 : 852665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852665 -514.94977 -514.94977 40.691054 102.57853 14.89525 4.5993859 -514.94977 0 852700 -514.9498 -514.9498 0.57203023 0.82199861 -0.47568686 1.3697789 -514.9498 0 852800 -514.9498 -514.9498 1.1674394 1.1732761 1.260199 1.068843 -514.9498 0 852900 -514.9498 -514.9498 0.41540835 0.6000082 0.3907734 0.25544345 -514.9498 0 853000 -514.9498 -514.9498 0.052831987 0.029392621 0.15295473 -0.023851387 -514.9498 0 853058 -514.9498 -514.9498 -0.016300524 -0.020904764 -0.02610471 -0.0018920961 -514.9498 0 Loop time of 0.38293 on 1 procs for 393 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 = -514.949768833 -514.949798818 -514.949798818 Force two-norm initial, final = 0.0873189 2.74576e-05 Force max component initial, final = 0.0814861 2.07374e-05 Final line search alpha, max atom move = 1 2.07374e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33395 | 0.33395 | 0.33395 | 0.0 | 87.21 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.93 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 2.77 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.11 Other | | 0.03432 | | | 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 = 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 : 853058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853058 -514.98056 -514.98056 -45.933209 130.86738 2.6752021 -271.34221 -514.98056 0 853100 -514.98091 -514.98091 9.2651061 0.18586694 -46.250951 73.860402 -514.98091 0 853200 -514.98094 -514.98094 6.7877623 0.4837934 12.80823 7.0712636 -514.98094 0 853300 -514.98094 -514.98094 1.9680781 1.7102049 1.8888311 2.3051983 -514.98094 0 853400 -514.98094 -514.98094 0.30026276 0.4458305 0.37568917 0.079268593 -514.98094 0 853500 -514.98094 -514.98094 0.0023086057 0.011806675 -0.029123242 0.024242383 -514.98094 0 853600 -514.98094 -514.98094 -1.4563577e-05 0.00044984631 -0.00049529972 1.7626844e-06 -514.98094 0 853641 -514.98094 -514.98094 7.5691692e-05 0.00021114927 -0.00017067756 0.00018660337 -514.98094 0 Loop time of 0.596705 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 = -514.980557675 -514.98094318 -514.98094318 Force two-norm initial, final = 0.251311 2.67129e-07 Force max component initial, final = 0.21555 1.67709e-07 Final line search alpha, max atom move = 1 1.67709e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49835 | 0.49835 | 0.49835 | 0.0 | 83.52 Neigh | 0.028563 | 0.028563 | 0.028563 | 0.0 | 4.79 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.98 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05132 | | | 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 = 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 : 853641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853641 -515.02574 -515.02574 -263.73886 -100.45979 -52.305321 -638.45147 -515.02574 0 853700 -515.0273 -515.0273 14.15624 7.5220997 15.180898 19.765722 -515.0273 0 853800 -515.02737 -515.02737 1.9672447 -0.36510816 2.054658 4.2121841 -515.02737 0 853900 -515.02737 -515.02737 0.035290515 -0.09176731 0.085954689 0.11168417 -515.02737 0 854000 -515.02737 -515.02737 0.05391564 0.20814829 -0.11933729 0.07293592 -515.02737 0 854100 -515.02737 -515.02737 7.3298434e-06 -4.9889285e-06 3.2944349e-05 -5.9658905e-06 -515.02737 0 854150 -515.02737 -515.02737 -5.2674325e-05 -1.5265136e-05 -7.8355806e-05 -6.4402033e-05 -515.02737 0 Loop time of 0.563479 on 1 procs for 509 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 = -515.025740258 -515.02736996 -515.02736996 Force two-norm initial, final = 0.535909 9.64074e-08 Force max component initial, final = 0.507127 6.22196e-08 Final line search alpha, max atom move = 1 6.22196e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 81.16 Neigh | 0.039185 | 0.039185 | 0.039185 | 0.0 | 6.95 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.12 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.04866 | | | 8.64 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 = 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 : 854150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854150 -515.09006 -515.09006 -441.94076 -275.39474 -104.22771 -946.19984 -515.09006 0 854200 -515.09329 -515.09329 41.706839 9.3552377 78.473431 37.291847 -515.09329 0 854300 -515.09349 -515.09349 0.60871666 -2.7285 -2.4831686 7.0378186 -515.09349 0 854400 -515.0935 -515.0935 0.83648097 1.4336893 0.81110299 0.2646506 -515.0935 0 854500 -515.0935 -515.0935 -0.12111977 -0.27705239 0.41170571 -0.49801263 -515.0935 0 854563 -515.0935 -515.0935 -0.0025900536 -0.076123915 0.00043984939 0.067913904 -515.0935 0 Loop time of 0.425083 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 = -515.090057256 -515.093496094 -515.093496094 Force two-norm initial, final = 0.8154 9.14761e-05 Force max component initial, final = 0.751356 6.04257e-05 Final line search alpha, max atom move = 1 6.04257e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34678 | 0.34678 | 0.34678 | 0.0 | 81.58 Neigh | 0.028901 | 0.028901 | 0.028901 | 0.0 | 6.80 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 3.09 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03576 | | | 8.41 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 = 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 : 854563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854563 -515.17399 -515.17399 -442.97516 -133.92657 -109.8923 -1085.1066 -515.17399 0 854600 -515.17804 -515.17804 -140.60886 -77.307449 -164.2584 -180.26074 -515.17804 0 854700 -515.17844 -515.17844 -0.50248887 -9.6564157 9.7400725 -1.5911234 -515.17844 0 854800 -515.17847 -515.17847 -1.1187328 -1.5560303 -0.30910142 -1.4910667 -515.17847 0 854900 -515.17847 -515.17847 3.2838491 3.9795766 1.3695956 4.5023751 -515.17847 0 855000 -515.17847 -515.17847 0.038991816 0.0087502937 0.048457136 0.059768017 -515.17847 0 855097 -515.17847 -515.17847 3.1258826e-06 0.00025800167 -0.00031006142 6.1437402e-05 -515.17847 0 Loop time of 0.531773 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.173985822 -515.178468273 -515.178468273 Force two-norm initial, final = 0.906445 7.37652e-07 Force max component initial, final = 0.861275 2.45989e-07 Final line search alpha, max atom move = 1 2.45989e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41586 | 0.41586 | 0.41586 | 0.0 | 78.20 Neigh | 0.05738 | 0.05738 | 0.05738 | 0.0 | 10.79 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 3.20 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.04092 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 855097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855097 -515.27212 -515.27212 -399.52863 43.850037 -93.124646 -1149.3113 -515.27212 0 855100 -515.27278 -515.27278 388.40849 -437.07059 73.721208 1528.5749 -515.27278 0 855200 -515.27713 -515.27713 6.7762903 16.527771 -2.3135935 6.114693 -515.27713 0 855300 -515.27716 -515.27716 -1.7291737 -1.0838551 -1.0193495 -3.0843164 -515.27716 0 855400 -515.27716 -515.27716 0.12744825 -0.19574806 -0.24050765 0.81860044 -515.27716 0 855500 -515.27716 -515.27716 0.083781064 0.082698249 0.066961473 0.10168347 -515.27716 0 855535 -515.27716 -515.27716 -0.00025854916 -0.021526009 -0.010460363 0.031210724 -515.27716 0 Loop time of 0.382483 on 1 procs for 438 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.272123916 -515.27715982 -515.27715982 Force two-norm initial, final = 0.953687 4.25068e-05 Force max component initial, final = 0.911816 2.47633e-05 Final line search alpha, max atom move = 1 2.47633e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31506 | 0.31506 | 0.31506 | 0.0 | 82.37 Neigh | 0.026021 | 0.026021 | 0.026021 | 0.0 | 6.80 Comm | 0.011426 | 0.011426 | 0.011426 | 0.0 | 2.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.10 Other | | 0.02953 | | | 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 = 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 : 855535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855535 -515.37801 -515.37801 -363.08332 156.92962 -72.089175 -1174.0904 -515.37801 0 855600 -515.38314 -515.38314 8.7432206 -36.049986 34.823533 27.456114 -515.38314 0 855700 -515.38329 -515.38329 -0.5366944 -0.017349969 0.12269709 -1.7154303 -515.38329 0 855800 -515.3833 -515.3833 0.41773382 0.13633923 0.47773794 0.63912429 -515.3833 0 855900 -515.3833 -515.3833 0.014469223 0.17220661 -0.0039911176 -0.12480782 -515.3833 0 855980 -515.3833 -515.3833 0.0032475278 0.005044784 0.0032006819 0.0014971175 -515.3833 0 Loop time of 0.430511 on 1 procs for 445 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 = -515.378012722 -515.383296378 -515.383296378 Force two-norm initial, final = 0.982182 6.37046e-06 Force max component initial, final = 0.931077 3.99842e-06 Final line search alpha, max atom move = 1 3.99842e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34939 | 0.34939 | 0.34939 | 0.0 | 81.16 Neigh | 0.033075 | 0.033075 | 0.033075 | 0.0 | 7.68 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.03433 | | | 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 = 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 : 855980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855980 -515.48569 -515.48569 -400.37265 86.619652 -85.705133 -1202.0325 -515.48569 0 856000 -515.49038 -515.49038 3.5151385 88.308801 -115.47043 37.707043 -515.49038 0 856100 -515.4913 -515.4913 0.32908624 2.1277963 -1.8113779 0.67084033 -515.4913 0 856200 -515.4913 -515.4913 2.9619157 3.9551507 2.1658532 2.7647431 -515.4913 0 856300 -515.4913 -515.4913 -0.00095849758 -0.0068557436 0.032248499 -0.028268248 -515.4913 0 856400 -515.4913 -515.4913 -0.0042279867 -0.0023192152 -0.018561709 0.0081969639 -515.4913 0 856401 -515.4913 -515.4913 4.2475277e-05 0.0025539752 -0.00089833813 -0.0015282112 -515.4913 0 Loop time of 0.382346 on 1 procs for 421 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 = -515.485685486 -515.491303113 -515.491303113 Force two-norm initial, final = 1.00272 2.81036e-06 Force max component initial, final = 0.952865 2.02347e-06 Final line search alpha, max atom move = 1 2.02347e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31269 | 0.31269 | 0.31269 | 0.0 | 81.78 Neigh | 0.028211 | 0.028211 | 0.028211 | 0.0 | 7.38 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.09 Other | | 0.02948 | | | 7.71 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: 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 = 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 : 856401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856401 -515.59285 -515.59285 -479.18799 -85.842376 -113.95863 -1237.763 -515.59285 0 856500 -515.59875 -515.59875 42.210536 61.598624 74.250882 -9.2178963 -515.59875 0 856600 -515.59886 -515.59886 -1.2156884 -4.2373623 -1.4117954 2.0020925 -515.59886 0 856700 -515.59887 -515.59887 -0.30686693 -2.5548557 1.374302 0.25995294 -515.59887 0 856800 -515.59887 -515.59887 2.0418062e-05 0.00038953788 0.0012107181 -0.0015390018 -515.59887 0 856900 -515.59887 -515.59887 9.2020834e-08 1.570388e-05 -7.1410104e-06 -8.2868067e-06 -515.59887 0 856958 -515.59887 -515.59887 -5.3656645e-08 -4.2876317e-07 3.282095e-07 -6.0416264e-08 -515.59887 0 Loop time of 0.521156 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592845704 -515.598867743 -515.598867743 Force two-norm initial, final = 1.03433 4.36935e-10 Force max component initial, final = 0.980795 3.39563e-10 Final line search alpha, max atom move = 1 3.39563e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41555 | 0.41555 | 0.41555 | 0.0 | 79.74 Neigh | 0.049386 | 0.049386 | 0.049386 | 0.0 | 9.48 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.12 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.03932 | | | 7.54 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 = 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 : 856958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856958 -515.69618 -515.69618 -528.85211 -132.94045 -65.347984 -1388.2679 -515.69618 0 857000 -515.70228 -515.70228 -141.87759 -216.80273 -90.835907 -117.99413 -515.70228 0 857100 -515.70292 -515.70292 2.4754484 1.92101 2.9987967 2.5065384 -515.70292 0 857200 -515.70293 -515.70293 2.2424758 2.9162835 -3.2458945 7.0570384 -515.70293 0 857300 -515.70293 -515.70293 0.9432992 -0.91720684 2.9006392 0.84646522 -515.70293 0 857400 -515.70293 -515.70293 0.09730305 0.046201193 0.13679243 0.10891553 -515.70293 0 857500 -515.70293 -515.70293 0.00036090326 0.00085371281 6.5101098e-05 0.00016389586 -515.70293 0 857600 -515.70293 -515.70293 1.5115928e-06 -3.7770786e-07 4.4551795e-06 4.5730689e-07 -515.70293 0 857651 -515.70293 -515.70293 -1.9100802e-06 -2.8982471e-06 -6.8528693e-07 -2.1467066e-06 -515.70293 0 Loop time of 0.636534 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696181874 -515.702927656 -515.702927656 Force two-norm initial, final = 1.14626 3.05355e-09 Force max component initial, final = 1.09955 2.29408e-09 Final line search alpha, max atom move = 1 2.29408e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 83.50 Neigh | 0.034091 | 0.034091 | 0.034091 | 0.0 | 5.36 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.96 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05129 | | | 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 = 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 : 857651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857651 -515.79074 -515.79074 -468.12573 -108.00866 28.288233 -1324.6568 -515.79074 0 857700 -515.79574 -515.79574 -124.85176 -67.26115 -136.01247 -171.28167 -515.79574 0 857800 -515.79615 -515.79615 9.1923254 10.170561 8.2145514 9.1918636 -515.79615 0 857900 -515.79616 -515.79616 -0.030798001 0.66936273 2.0819902 -2.843747 -515.79616 0 858000 -515.79617 -515.79617 0.945567 2.7656219 0.94909526 -0.87801618 -515.79617 0 858100 -515.79617 -515.79617 -0.14262191 0.31297234 -0.38382291 -0.35701516 -515.79617 0 858185 -515.79617 -515.79617 0.032966795 0.016900557 0.062085217 0.019914611 -515.79617 0 Loop time of 0.548215 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790738675 -515.796166101 -515.796166101 Force two-norm initial, final = 1.0852 6.40879e-05 Force max component initial, final = 1.04862 4.91241e-05 Final line search alpha, max atom move = 1 4.91241e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43597 | 0.43597 | 0.43597 | 0.0 | 79.52 Neigh | 0.049506 | 0.049506 | 0.049506 | 0.0 | 9.03 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.20 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04458 | | | 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 = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858185 -515.86336 -515.86336 -344.9166 -125.77514 99.362069 -1008.3367 -515.86336 0 858200 -515.86551 -515.86551 -171.67151 -214.23753 -270.02326 -30.753725 -515.86551 0 858300 -515.86612 -515.86612 -28.394563 17.198969 -70.231134 -32.151525 -515.86612 0 858400 -515.86614 -515.86614 -4.402805 -6.5215422 -9.453519 2.7666461 -515.86614 0 858500 -515.86614 -515.86614 -0.10224607 0.023886012 -0.00018098477 -0.33044324 -515.86614 0 858600 -515.86614 -515.86614 -0.010625955 -0.019403638 -0.031219706 0.018745479 -515.86614 0 858700 -515.86614 -515.86614 0.003978689 0.0046762833 0.0044767636 0.0027830201 -515.86614 0 858719 -515.86614 -515.86614 -0.0078543466 -0.0055898087 -0.006717846 -0.011255385 -515.86614 0 Loop time of 0.517996 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863359108 -515.866141312 -515.866141312 Force two-norm initial, final = 0.831378 1.15355e-05 Force max component initial, final = 0.797884 8.90747e-06 Final line search alpha, max atom move = 1 8.90747e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42324 | 0.42324 | 0.42324 | 0.0 | 81.71 Neigh | 0.036155 | 0.036155 | 0.036155 | 0.0 | 6.98 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.04 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04221 | | | 8.15 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: 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 = 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 : 858719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858719 -515.90216 -515.90216 -194.40432 -174.75903 181.44129 -589.89522 -515.90216 0 858800 -515.90301 -515.90301 -6.3312407 -4.3702088 9.8205961 -24.444109 -515.90301 0 858900 -515.90303 -515.90303 1.0793023 -0.65726025 2.4136191 1.4815482 -515.90303 0 859000 -515.90303 -515.90303 0.16002374 0.52628607 0.63910216 -0.685317 -515.90303 0 859100 -515.90303 -515.90303 -0.048021095 0.01246664 -0.0027247934 -0.15380513 -515.90303 0 859200 -515.90303 -515.90303 -0.018056012 -0.025926696 -0.02318831 -0.0050530316 -515.90303 0 859300 -515.90303 -515.90303 -0.00017938011 -0.000541058 -0.00028667493 0.00028959259 -515.90303 0 859321 -515.90303 -515.90303 -2.5977191e-05 -5.1850875e-05 -3.629074e-05 1.0210042e-05 -515.90303 0 Loop time of 0.619624 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 = -515.902160318 -515.903026029 -515.903026029 Force two-norm initial, final = 0.519153 5.58425e-08 Force max component initial, final = 0.466647 4.10126e-08 Final line search alpha, max atom move = 1 4.10126e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51506 | 0.51506 | 0.51506 | 0.0 | 83.13 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 5.19 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.05317 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 859321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859321 -515.90283 -515.90283 -89.348926 -285.44524 211.23563 -193.83717 -515.90283 0 859400 -515.90291 -515.90291 -1.5189779 -1.5622547 -6.3011015 3.3064224 -515.90291 0 859500 -515.90291 -515.90291 -0.0010747869 0.20629622 0.34459689 -0.55411748 -515.90291 0 859600 -515.90291 -515.90291 -0.029182991 -0.14984233 0.13159846 -0.0693051 -515.90291 0 859700 -515.90291 -515.90291 -0.00062115951 0.009588137 -0.0029517119 -0.0084999036 -515.90291 0 859778 -515.90291 -515.90291 -1.3795043e-05 -3.7497423e-06 -9.7092657e-06 -2.792612e-05 -515.90291 0 Loop time of 0.433816 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 = -515.902826115 -515.902913743 -515.902913743 Force two-norm initial, final = 0.320949 2.38044e-07 Force max component initial, final = 0.225774 5.5587e-08 Final line search alpha, max atom move = 1 5.5587e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37648 | 0.37648 | 0.37648 | 0.0 | 86.78 Neigh | 0.0069969 | 0.0069969 | 0.0069969 | 0.0 | 1.61 Comm | 0.012194 | 0.012194 | 0.012194 | 0.0 | 2.81 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.0376 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 859778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859778 -515.86908 -515.86908 -46.547783 -435.80555 159.24348 136.91872 -515.86908 0 859800 -515.86921 -515.86921 -1.2368281 6.6108147 -6.691084 -3.630215 -515.86921 0 859900 -515.86922 -515.86922 0.73970911 1.5304442 0.81729859 -0.12861547 -515.86922 0 860000 -515.86922 -515.86922 0.19379278 0.31494897 0.23437478 0.032054575 -515.86922 0 860100 -515.86922 -515.86922 0.041687107 0.14853842 -0.05614143 0.032664332 -515.86922 0 860190 -515.86922 -515.86922 -0.00063698777 -8.7451957e-05 -0.0011883694 -0.00063514194 -515.86922 0 Loop time of 0.355121 on 1 procs for 412 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869075125 -515.869220674 -515.869220674 Force two-norm initial, final = 0.38586 1.97849e-06 Force max component initial, final = 0.344682 9.39773e-07 Final line search alpha, max atom move = 1 9.39773e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30636 | 0.30636 | 0.30636 | 0.0 | 86.27 Neigh | 0.0093541 | 0.0093541 | 0.0093541 | 0.0 | 2.63 Comm | 0.0098522 | 0.0098522 | 0.0098522 | 0.0 | 2.77 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.10 Other | | 0.02913 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 860190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860190 -515.80932 -515.80932 46.565241 -458.04032 149.74078 447.99526 -515.80932 0 860200 -515.80991 -515.80991 33.710989 27.802533 105.90327 -32.572838 -515.80991 0 860300 -515.81008 -515.81008 0.49115897 3.1252385 -3.3340762 1.6823146 -515.81008 0 860400 -515.81008 -515.81008 -1.93617 -2.5601201 -0.52406415 -2.7243257 -515.81008 0 860500 -515.81008 -515.81008 0.048486764 0.19464897 0.036702312 -0.085890993 -515.81008 0 860531 -515.81008 -515.81008 0.049717822 -0.042918425 0.097284605 0.094787286 -515.81008 0 Loop time of 0.304935 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809322409 -515.810080356 -515.810080356 Force two-norm initial, final = 0.533735 0.000138736 Force max component initial, final = 0.362262 7.69395e-05 Final line search alpha, max atom move = 1 7.69395e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2455 | 0.2455 | 0.2455 | 0.0 | 80.51 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 8.65 Comm | 0.009551 | 0.009551 | 0.009551 | 0.0 | 3.13 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.10 Other | | 0.02314 | | | 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: 19518 ave 19518 max 19518 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 : 860531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860531 -515.73401 -515.73401 195.53469 -334.77016 189.48943 731.88481 -515.73401 0 860600 -515.73572 -515.73572 -8.5221185 -8.9204809 -10.663137 -5.9827375 -515.73572 0 860700 -515.73578 -515.73578 0.72343321 0.82959713 0.69733614 0.64336635 -515.73578 0 860800 -515.73578 -515.73578 0.55446468 0.86999203 0.50430919 0.28909282 -515.73578 0 860900 -515.73578 -515.73578 0.00096706804 -0.050909892 -0.042420609 0.096231705 -515.73578 0 861000 -515.73578 -515.73578 3.2223876e-06 1.6704335e-05 -1.3874733e-05 6.8375607e-06 -515.73578 0 861100 -515.73578 -515.73578 4.1085716e-07 1.663904e-06 1.7069317e-06 -2.1382643e-06 -515.73578 0 861163 -515.73578 -515.73578 3.9548761e-09 1.5420393e-08 -4.3353515e-09 7.7958682e-10 -515.73578 0 Loop time of 0.571197 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734007366 -515.735782947 -515.735782947 Force two-norm initial, final = 0.678266 1.61479e-11 Force max component initial, final = 0.578881 1.22011e-11 Final line search alpha, max atom move = 1 1.22011e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48094 | 0.48094 | 0.48094 | 0.0 | 84.20 Neigh | 0.025072 | 0.025072 | 0.025072 | 0.0 | 4.39 Comm | 0.016849 | 0.016849 | 0.016849 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.11 Other | | 0.0476 | | | 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 = 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 : 861163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861163 -515.65511 -515.65511 346.11361 -138.61997 228.41388 948.54693 -515.65511 0 861200 -515.65765 -515.65765 46.89502 32.040282 3.7481954 104.89658 -515.65765 0 861300 -515.65796 -515.65796 3.6217743 18.853384 7.9494375 -15.937499 -515.65796 0 861400 -515.65796 -515.65796 -2.5504895 -3.3378869 -2.4748771 -1.8387046 -515.65796 0 861500 -515.65796 -515.65796 0.56133262 0.69567919 0.22215111 0.76616756 -515.65796 0 861509 -515.65796 -515.65796 -0.031966906 0.028877085 -0.032301781 -0.092476022 -515.65796 0 Loop time of 0.325365 on 1 procs for 346 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 = -515.65510772 -515.657963367 -515.657963367 Force two-norm initial, final = 0.810726 9.50875e-05 Force max component initial, final = 0.750384 7.31514e-05 Final line search alpha, max atom move = 1 7.31514e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26006 | 0.26006 | 0.26006 | 0.0 | 79.93 Neigh | 0.029407 | 0.029407 | 0.029407 | 0.0 | 9.04 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 3.13 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.10 Other | | 0.02533 | | | 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: 19510 ave 19510 max 19510 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 : 861509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861509 -515.58306 -515.58306 419.52463 -35.359195 235.94407 1057.989 -515.58306 0 861600 -515.58636 -515.58636 5.1023943 6.8591622 10.911963 -2.4639425 -515.58636 0 861700 -515.58637 -515.58637 -4.0334353 -3.2133243 -6.4764592 -2.4105224 -515.58637 0 861800 -515.58637 -515.58637 0.22891561 1.3121619 0.15280556 -0.77822066 -515.58637 0 861900 -515.58637 -515.58637 0.048016248 0.10222393 0.089751 -0.04792619 -515.58637 0 862000 -515.58637 -515.58637 -0.00015606505 -0.0012564176 0.00086269986 -7.447745e-05 -515.58637 0 862100 -515.58637 -515.58637 2.676611e-05 4.2847795e-05 7.346638e-06 3.0103897e-05 -515.58637 0 862112 -515.58637 -515.58637 1.2365235e-06 1.3945959e-06 -5.8245869e-07 2.8974333e-06 -515.58637 0 Loop time of 0.560228 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583060117 -515.586374912 -515.586374912 Force two-norm initial, final = 0.88915 1.85698e-08 Force max component initial, final = 0.837203 4.52347e-09 Final line search alpha, max atom move = 1 4.52347e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 83.75 Neigh | 0.026469 | 0.026469 | 0.026469 | 0.0 | 4.72 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 2.99 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.11 Other | | 0.04713 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 862112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862112 -515.5225 -515.5225 375.46333 -56.566253 166.2542 1016.702 -515.5225 0 862200 -515.5256 -515.5256 -4.0642098 -10.629402 -8.8853486 7.3221211 -515.5256 0 862300 -515.52562 -515.52562 2.2120284 4.3997653 1.1947802 1.0415398 -515.52562 0 862400 -515.52562 -515.52562 -1.8316639 0.19712845 -1.8307885 -3.8613316 -515.52562 0 862500 -515.52562 -515.52562 -0.03194828 0.019821984 -0.045335755 -0.070331069 -515.52562 0 862600 -515.52562 -515.52562 0.019105391 0.0040090948 0.025218205 0.028088872 -515.52562 0 862700 -515.52562 -515.52562 0.015624654 0.0109191 0.019146151 0.016808712 -515.52562 0 862800 -515.52562 -515.52562 0.0016681074 -0.0011832158 0.0071968152 -0.0010092772 -515.52562 0 862900 -515.52562 -515.52562 1.5779051e-07 4.0057931e-06 -4.1968499e-06 6.6442835e-07 -515.52562 0 862984 -515.52562 -515.52562 -1.286041e-07 -2.3606999e-07 -2.6529344e-08 -1.2321298e-07 -515.52562 0 Loop time of 0.850244 on 1 procs for 872 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522500198 -515.525622594 -515.525622594 Force two-norm initial, final = 0.844062 2.13141e-10 Force max component initial, final = 0.804825 1.86949e-10 Final line search alpha, max atom move = 1 1.86949e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72084 | 0.72084 | 0.72084 | 0.0 | 84.78 Neigh | 0.028478 | 0.028478 | 0.028478 | 0.0 | 3.35 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 2.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.11 Other | | 0.07481 | | | 8.80 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 = 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 : 862984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862984 -515.47751 -515.47751 425.91943 147.44069 157.45285 972.86475 -515.47751 0 863000 -515.4795 -515.4795 119.78921 162.93173 162.40066 34.035237 -515.4795 0 863100 -515.48015 -515.48015 10.032007 5.0420273 12.164983 12.889011 -515.48015 0 863200 -515.48017 -515.48017 -0.10703753 0.58720937 0.17085773 -1.0791797 -515.48017 0 863300 -515.48017 -515.48017 0.10370448 0.6423312 0.42415766 -0.75537542 -515.48017 0 863400 -515.48017 -515.48017 0.00048732113 0.00071637338 0.00037449521 0.00037109479 -515.48017 0 863455 -515.48017 -515.48017 -2.5203423e-05 0.00041462936 -0.00059819579 0.00010795616 -515.48017 0 Loop time of 0.465666 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477513242 -515.480170123 -515.480170123 Force two-norm initial, final = 0.812599 6.07319e-07 Force max component initial, final = 0.770398 4.73898e-07 Final line search alpha, max atom move = 1 4.73898e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36729 | 0.36729 | 0.36729 | 0.0 | 78.87 Neigh | 0.046034 | 0.046034 | 0.046034 | 0.0 | 9.89 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.19 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.10 Other | | 0.03695 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863455 -515.44968 -515.44968 301.55284 54.772548 110.13298 739.75301 -515.44968 0 863500 -515.45097 -515.45097 15.021674 18.193717 24.969783 1.9015219 -515.45097 0 863600 -515.4511 -515.4511 -0.1081131 -1.6899325 -0.53401593 1.8996091 -515.4511 0 863700 -515.4511 -515.4511 -0.89548101 -3.4510448 0.28558895 0.47901281 -515.4511 0 863800 -515.4511 -515.4511 0.5738651 0.29052122 1.0069857 0.42408835 -515.4511 0 863900 -515.4511 -515.4511 -0.0017019273 0.021864366 -0.039787045 0.012816897 -515.4511 0 864000 -515.4511 -515.4511 -1.3852574e-05 0.00041576417 -0.00049719182 3.9869924e-05 -515.4511 0 864100 -515.4511 -515.4511 5.4994326e-06 1.3532195e-05 -2.9314819e-06 5.8975848e-06 -515.4511 0 864101 -515.4511 -515.4511 -8.1594002e-05 -6.8954487e-05 -6.8949907e-05 -0.00010687761 -515.4511 0 Loop time of 0.63771 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449682862 -515.451102625 -515.451102625 Force two-norm initial, final = 0.610477 1.18228e-07 Force max component initial, final = 0.586013 8.46633e-08 Final line search alpha, max atom move = 1 8.46633e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53416 | 0.53416 | 0.53416 | 0.0 | 83.76 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 4.50 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 2.97 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.05498 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 864101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864101 -515.43324 -515.43324 150.74008 -95.009589 60.23801 486.99181 -515.43324 0 864200 -515.43378 -515.43378 11.148704 18.215813 -3.2088492 18.439147 -515.43378 0 864300 -515.43378 -515.43378 -0.82153574 -1.4812421 1.9037611 -2.8871262 -515.43378 0 864400 -515.43378 -515.43378 0.032254014 0.051273825 0.54515791 -0.49966969 -515.43378 0 864487 -515.43378 -515.43378 -0.10319318 -0.13604085 -0.069450828 -0.10408785 -515.43378 0 Loop time of 0.383324 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 = -515.433235275 -515.43378341 -515.43378341 Force two-norm initial, final = 0.404461 0.000161936 Force max component initial, final = 0.385877 0.000107814 Final line search alpha, max atom move = 1 0.000107814 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31704 | 0.31704 | 0.31704 | 0.0 | 82.71 Neigh | 0.021617 | 0.021617 | 0.021617 | 0.0 | 5.64 Comm | 0.011713 | 0.011713 | 0.011713 | 0.0 | 3.06 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.11 Other | | 0.03248 | | | 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: 19510 ave 19510 max 19510 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 : 864487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864487 -515.427 -515.427 124.93551 -13.885353 28.871589 359.82029 -515.427 0 864500 -515.42715 -515.42715 -4.4959099 -30.484301 -21.216831 38.213402 -515.42715 0 864600 -515.42724 -515.42724 1.1981583 2.2636936 -0.09669068 1.4274718 -515.42724 0 864700 -515.42724 -515.42724 -0.27887819 0.2275975 -0.69204397 -0.37218809 -515.42724 0 864800 -515.42724 -515.42724 -0.0096662363 -0.16230867 0.062308842 0.071001115 -515.42724 0 864825 -515.42724 -515.42724 0.044953767 0.026304156 0.081560706 0.026996439 -515.42724 0 Loop time of 0.300429 on 1 procs for 338 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 = -515.427000545 -515.427239212 -515.427239212 Force two-norm initial, final = 0.289804 7.17332e-05 Force max component initial, final = 0.285148 6.46427e-05 Final line search alpha, max atom move = 1 6.46427e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25469 | 0.25469 | 0.25469 | 0.0 | 84.78 Neigh | 0.011371 | 0.011371 | 0.011371 | 0.0 | 3.79 Comm | 0.008785 | 0.008785 | 0.008785 | 0.0 | 2.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.11 Other | | 0.02519 | | | 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 = 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 : 864825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864825 -515.43176 -515.43176 112.15487 76.762841 2.6728453 257.02891 -515.43176 0 864900 -515.43185 -515.43185 8.2870677 10.686555 -12.464468 26.639116 -515.43185 0 865000 -515.43185 -515.43185 -0.46438277 0.37661289 -1.149252 -0.6205092 -515.43185 0 865100 -515.43185 -515.43185 -1.3436613 -1.1996725 -2.2997922 -0.53151918 -515.43185 0 865200 -515.43185 -515.43185 -0.022852569 0.064680589 0.014353945 -0.14759224 -515.43185 0 865300 -515.43185 -515.43185 -0.038385868 -0.040258831 -0.040782661 -0.034116113 -515.43185 0 865400 -515.43185 -515.43185 -0.014200909 -0.016280694 -0.0095188173 -0.016803215 -515.43185 0 865500 -515.43185 -515.43185 -0.011554139 -0.0086912022 -0.015329266 -0.01064195 -515.43185 0 Loop time of 0.629388 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431762343 -515.431851007 -515.431851007 Force two-norm initial, final = 0.213716 1.66054e-05 Force max component initial, final = 0.20371 1.21507e-05 Final line search alpha, max atom move = 1 1.21507e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54036 | 0.54036 | 0.54036 | 0.0 | 85.85 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 2.38 Comm | 0.018095 | 0.018095 | 0.018095 | 0.0 | 2.87 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.05511 | | | 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: 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 : 865500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865500 -515.44724 -515.44724 94.722377 163.08678 -22.009075 143.08943 -515.44724 0 865600 -515.4473 -515.4473 -0.42354741 -0.53609067 1.0754843 -1.8100358 -515.4473 0 865700 -515.4473 -515.4473 -0.40858759 0.20928214 -1.1704897 -0.26455524 -515.4473 0 865800 -515.4473 -515.4473 -0.51500877 -0.53636641 -0.75076978 -0.25789013 -515.4473 0 865820 -515.4473 -515.4473 -0.094261662 -0.082221024 -0.15488964 -0.045674324 -515.4473 0 Loop time of 0.301372 on 1 procs for 320 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 = -515.447239948 -515.447299499 -515.447299499 Force two-norm initial, final = 0.177356 0.000151901 Force max component initial, final = 0.129266 0.00012278 Final line search alpha, max atom move = 1 0.00012278 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2578 | 0.2578 | 0.2578 | 0.0 | 85.54 Neigh | 0.008307 | 0.008307 | 0.008307 | 0.0 | 2.76 Comm | 0.0087712 | 0.0087712 | 0.0087712 | 0.0 | 2.91 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.10 Other | | 0.02613 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 865820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865820 -515.47299 -515.47299 8.8459742 109.30516 -49.135312 -33.631925 -515.47299 0 865900 -515.4732 -515.4732 1.3811956 -0.43339561 0.86921778 3.7077646 -515.4732 0 866000 -515.4732 -515.4732 0.00058981687 -0.71842763 0.50638243 0.21381464 -515.4732 0 866100 -515.4732 -515.4732 -0.48370849 -0.92368733 -0.36969457 -0.15774356 -515.4732 0 866200 -515.4732 -515.4732 -0.00018866205 -0.044704555 -0.005432376 0.049570945 -515.4732 0 866231 -515.4732 -515.4732 -0.00018313049 0.0057607789 0.00036792187 -0.0066780923 -515.4732 0 Loop time of 0.394581 on 1 procs for 411 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 = -515.472986106 -515.473198111 -515.473198111 Force two-norm initial, final = 0.126771 9.13381e-06 Force max component initial, final = 0.0866421 5.2935e-06 Final line search alpha, max atom move = 1 5.2935e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33898 | 0.33898 | 0.33898 | 0.0 | 85.91 Neigh | 0.0078049 | 0.0078049 | 0.0078049 | 0.0 | 1.98 Comm | 0.011435 | 0.011435 | 0.011435 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03582 | | | 9.08 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 = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866231 -515.51155 -515.51155 -152.61507 -92.894584 -77.872986 -287.07765 -515.51155 0 866300 -515.5123 -515.5123 -6.7984957 -7.2302864 -7.5641161 -5.6010848 -515.5123 0 866400 -515.5123 -515.5123 0.10725996 0.30430992 0.16043232 -0.14296235 -515.5123 0 866500 -515.5123 -515.5123 0.026721668 0.0022953422 -0.017623639 0.095493299 -515.5123 0 866549 -515.5123 -515.5123 -0.036883995 -0.018719254 -0.032965642 -0.05896709 -515.5123 0 Loop time of 0.327549 on 1 procs for 318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51154672 -515.512304241 -515.512304241 Force two-norm initial, final = 0.279605 5.73249e-05 Force max component initial, final = 0.227551 4.67384e-05 Final line search alpha, max atom move = 1 4.67384e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27221 | 0.27221 | 0.27221 | 0.0 | 83.11 Neigh | 0.015886 | 0.015886 | 0.015886 | 0.0 | 4.85 Comm | 0.0099416 | 0.0099416 | 0.0099416 | 0.0 | 3.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.11 Other | | 0.02908 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 866549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866549 -515.56338 -515.56338 -186.72508 -5.6746061 -90.146269 -464.35437 -515.56338 0 866600 -515.56456 -515.56456 -1.7946067 -25.937046 0.56963924 19.983586 -515.56456 0 866700 -515.5646 -515.5646 -0.37525503 -1.3322318 -0.60024326 0.80670993 -515.5646 0 866800 -515.5646 -515.5646 0.36159953 -0.016258527 0.06154041 1.0395167 -515.5646 0 866900 -515.5646 -515.5646 0.007422449 0.0055903518 0.012154762 0.004522233 -515.5646 0 867000 -515.5646 -515.5646 7.3347425e-05 0.0001008006 1.5082616e-05 0.00010415906 -515.5646 0 867051 -515.5646 -515.5646 -5.7446053e-08 -7.3378671e-08 -7.3266539e-09 -9.1632834e-08 -515.5646 0 Loop time of 0.47236 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 = -515.56337997 -515.564599131 -515.564599131 Force two-norm initial, final = 0.40637 2.06334e-10 Force max component initial, final = 0.368015 7.26222e-11 Final line search alpha, max atom move = 1 7.26222e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39656 | 0.39656 | 0.39656 | 0.0 | 83.95 Neigh | 0.020228 | 0.020228 | 0.020228 | 0.0 | 4.28 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 2.98 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.0409 | | | 8.66 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: 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 : 867051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867051 -515.62384 -515.62384 -221.32366 63.031192 -113.36601 -613.63616 -515.62384 0 867100 -515.62543 -515.62543 -42.324603 -54.446457 -20.27104 -52.256313 -515.62543 0 867200 -515.62549 -515.62549 -0.4391925 -3.631381 1.5927523 0.72105122 -515.62549 0 867300 -515.6255 -515.6255 0.95198759 1.9685718 0.20151527 0.68587572 -515.6255 0 867400 -515.6255 -515.6255 -0.16218203 1.0128401 -0.37601955 -1.1233666 -515.6255 0 867500 -515.6255 -515.6255 -0.12240791 -0.24525705 0.020140013 -0.14210669 -515.6255 0 867580 -515.6255 -515.6255 0.00024323899 0.078787909 -0.011211836 -0.066846356 -515.6255 0 Loop time of 0.496047 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 = -515.623843684 -515.625495952 -515.625495952 Force two-norm initial, final = 0.52642 8.38421e-05 Force max component initial, final = 0.486241 6.24156e-05 Final line search alpha, max atom move = 1 6.24156e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40409 | 0.40409 | 0.40409 | 0.0 | 81.46 Neigh | 0.03601 | 0.03601 | 0.03601 | 0.0 | 7.26 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 3.09 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.03998 | | | 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 = 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 : 867580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867580 -515.69017 -515.69017 -282.3751 15.067221 -147.33744 -714.85509 -515.69017 0 867600 -515.69192 -515.69192 -232.82674 -204.10949 -402.75724 -91.613482 -515.69192 0 867700 -515.69216 -515.69216 -2.682022 -9.8107052 3.790578 -2.0259389 -515.69216 0 867800 -515.69216 -515.69216 -0.54223698 0.70431764 -2.0837533 -0.24727531 -515.69216 0 867900 -515.69216 -515.69216 -0.036948454 0.57740361 -0.42648782 -0.26176115 -515.69216 0 868000 -515.69216 -515.69216 0.00058579516 0.0031335265 -0.013324171 0.01194803 -515.69216 0 868007 -515.69216 -515.69216 -0.0049834237 0.0051129941 -0.0069762248 -0.01308704 -515.69216 0 Loop time of 0.420484 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69016813 -515.692164113 -515.692164113 Force two-norm initial, final = 0.607273 1.24549e-05 Force max component initial, final = 0.566331 1.03682e-05 Final line search alpha, max atom move = 1 1.03682e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34822 | 0.34822 | 0.34822 | 0.0 | 82.81 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 5.50 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 3.01 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.03595 | | | 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 = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868007 -515.75705 -515.75705 -201.81606 158.42754 -130.62278 -633.25294 -515.75705 0 868100 -515.75858 -515.75858 16.089472 -10.034213 58.095335 0.20729398 -515.75858 0 868200 -515.75859 -515.75859 -0.15396705 -1.0397058 0.20232115 0.37548346 -515.75859 0 868300 -515.75859 -515.75859 -0.036161984 0.018172903 0.19599007 -0.32264893 -515.75859 0 868400 -515.75859 -515.75859 0.00060170453 0.0097064088 0.0066972506 -0.014598546 -515.75859 0 868500 -515.75859 -515.75859 8.6980613e-06 -1.8675117e-05 4.330627e-05 1.4630306e-06 -515.75859 0 868580 -515.75859 -515.75859 -1.7472748e-07 -5.4870926e-07 1.2881709e-07 -1.0429025e-07 -515.75859 0 Loop time of 0.527867 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757046061 -515.758585536 -515.758585536 Force two-norm initial, final = 0.551318 2.07982e-09 Force max component initial, final = 0.501561 4.34468e-10 Final line search alpha, max atom move = 1 4.34468e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44471 | 0.44471 | 0.44471 | 0.0 | 84.25 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 4.10 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 2.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.04513 | | | 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: 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 = 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 : 868580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868580 -515.81421 -515.81421 -83.402664 302.1847 -109.07666 -443.31604 -515.81421 0 868600 -515.8149 -515.8149 3.8788369 -43.790407 72.931935 -17.505017 -515.8149 0 868700 -515.815 -515.815 -16.820169 -21.677762 -4.1674129 -24.615331 -515.815 0 868800 -515.815 -515.815 -0.1838869 -1.7182337 2.1175411 -0.95096814 -515.815 0 868900 -515.815 -515.815 0.40263408 -0.64796421 1.7405715 0.11529496 -515.815 0 869000 -515.815 -515.815 0.066307337 0.040341674 0.15632138 0.0022589542 -515.815 0 869054 -515.815 -515.815 0.023457695 0.026738732 0.072521281 -0.028886927 -515.815 0 Loop time of 0.448391 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814209872 -515.814998822 -515.814998822 Force two-norm initial, final = 0.448535 6.95164e-05 Force max component initial, final = 0.351058 5.74275e-05 Final line search alpha, max atom move = 1 5.74275e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36852 | 0.36852 | 0.36852 | 0.0 | 82.19 Neigh | 0.027582 | 0.027582 | 0.027582 | 0.0 | 6.15 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 3.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03779 | | | 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: 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 = 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 : 869054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869054 -515.85162 -515.85162 -52.109261 290.92932 -135.82337 -311.43374 -515.85162 0 869100 -515.85194 -515.85194 0.84001408 -3.7993115 3.972227 2.3471268 -515.85194 0 869200 -515.85196 -515.85196 -2.3939352 -1.9635802 -3.1745039 -2.0437214 -515.85196 0 869300 -515.85196 -515.85196 0.16696598 0.085424489 0.23008949 0.18538395 -515.85196 0 869400 -515.85196 -515.85196 -9.56851e-05 -0.00039433095 -3.1989731e-05 0.00013926538 -515.85196 0 869401 -515.85196 -515.85196 -0.004914169 0.0028126737 -0.0072963381 -0.010258843 -515.85196 0 Loop time of 0.358841 on 1 procs for 347 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851621501 -515.851961399 -515.851961399 Force two-norm initial, final = 0.360552 1.02652e-05 Force max component initial, final = 0.246599 8.1238e-06 Final line search alpha, max atom move = 1 8.1238e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29438 | 0.29438 | 0.29438 | 0.0 | 82.04 Neigh | 0.022167 | 0.022167 | 0.022167 | 0.0 | 6.18 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 3.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.11 Other | | 0.03084 | | | 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: 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 = 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 : 869401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869401 -515.86212 -515.86212 -102.81881 148.14776 -188.56802 -268.03617 -515.86212 0 869500 -515.86227 -515.86227 -1.2937316 -2.0045517 -0.28999694 -1.5866461 -515.86227 0 869600 -515.86227 -515.86227 0.035402675 0.083419635 -0.046548118 0.069336507 -515.86227 0 869700 -515.86227 -515.86227 -0.00018782709 -0.0019644849 0.0016463785 -0.00024537487 -515.86227 0 869736 -515.86227 -515.86227 0.0031103345 0.0053424626 0.0020472371 0.0019413037 -515.86227 0 Loop time of 0.303407 on 1 procs for 335 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862123272 -515.862268301 -515.862268301 Force two-norm initial, final = 0.286004 4.78987e-06 Force max component initial, final = 0.212222 4.22913e-06 Final line search alpha, max atom move = 1 4.22913e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25815 | 0.25815 | 0.25815 | 0.0 | 85.08 Neigh | 0.0093977 | 0.0093977 | 0.0093977 | 0.0 | 3.10 Comm | 0.0088589 | 0.0088589 | 0.0088589 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.11 Other | | 0.02659 | | | 8.76 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: 19518 ave 19518 max 19518 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 = 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 : 869736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869736 -515.84164 -515.84164 -69.847843 47.051201 -167.81988 -88.774851 -515.84164 0 869800 -515.84172 -515.84172 1.499784 4.0598733 1.1032176 -0.66373895 -515.84172 0 869900 -515.84172 -515.84172 1.2492168 0.77901789 0.094374197 2.8742583 -515.84172 0 870000 -515.84172 -515.84172 0.66302234 -0.30925837 1.0788559 1.2194695 -515.84172 0 870100 -515.84172 -515.84172 0.096197671 -0.22313704 0.44262156 0.069108491 -515.84172 0 870200 -515.84173 -515.84173 0.093320786 0.18214101 0.085816118 0.012005224 -515.84173 0 870300 -515.84173 -515.84173 0.0030188804 0.024451211 0.005247819 -0.020642389 -515.84173 0 870347 -515.84173 -515.84173 -0.0081002643 -0.011513883 -0.0073188867 -0.0054680237 -515.84173 0 Loop time of 0.533795 on 1 procs for 611 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 = -515.841639523 -515.841725005 -515.841725005 Force two-norm initial, final = 0.163812 1.1748e-05 Force max component initial, final = 0.132862 9.11473e-06 Final line search alpha, max atom move = 1 9.11473e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46564 | 0.46564 | 0.46564 | 0.0 | 87.23 Neigh | 0.0045652 | 0.0045652 | 0.0045652 | 0.0 | 0.86 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 2.85 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.11 Other | | 0.04768 | | | 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: 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 : 870347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870347 -515.78964 -515.78964 28.933847 -17.448757 -109.08581 213.33611 -515.78964 0 870400 -515.79029 -515.79029 -10.751346 12.062134 -20.355683 -23.960489 -515.79029 0 870500 -515.79031 -515.79031 -0.424272 0.52364365 -0.60401254 -1.1924471 -515.79031 0 870600 -515.79031 -515.79031 -0.024828119 0.033102151 -0.067979482 -0.039607027 -515.79031 0 870700 -515.79031 -515.79031 -0.0020640472 0.070550181 0.0048178726 -0.081560195 -515.79031 0 870774 -515.79031 -515.79031 -2.1745482e-07 -5.7181627e-07 6.2155396e-07 -7.0210216e-07 -515.79031 0 Loop time of 0.392757 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789637666 -515.790305196 -515.790305196 Force two-norm initial, final = 0.230273 2.5187e-08 Force max component initial, final = 0.16889 5.11781e-09 Final line search alpha, max atom move = 1 5.11781e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32893 | 0.32893 | 0.32893 | 0.0 | 83.75 Neigh | 0.017919 | 0.017919 | 0.017919 | 0.0 | 4.56 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 3.00 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.0336 | | | 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 = 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 : 870774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870774 -515.71038 -515.71038 152.03857 -45.901241 -33.875304 535.89226 -515.71038 0 870800 -515.71215 -515.71215 12.744648 -27.718075 52.881866 13.070152 -515.71215 0 870900 -515.7123 -515.7123 6.7728529 5.6795105 2.4654571 12.173591 -515.7123 0 871000 -515.7123 -515.7123 3.4677189 2.5884483 2.1003639 5.7143445 -515.7123 0 871100 -515.7123 -515.7123 2.438803 1.4423676 2.6323231 3.2417181 -515.7123 0 871200 -515.7123 -515.7123 -0.44443453 -0.48938943 -0.66151153 -0.18240262 -515.7123 0 871300 -515.7123 -515.7123 0.00086347778 -0.0109588 0.014434875 -0.00088564209 -515.7123 0 871400 -515.7123 -515.7123 0.00013994526 0.00034149486 7.0218066e-05 8.1228568e-06 -515.7123 0 871466 -515.7123 -515.7123 1.3469739e-05 -1.9357082e-05 5.2963927e-05 6.802373e-06 -515.7123 0 Loop time of 0.643892 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 = -515.710378788 -515.712304011 -515.712304011 Force two-norm initial, final = 0.473249 7.26112e-08 Force max component initial, final = 0.42428 4.19405e-08 Final line search alpha, max atom move = 1 4.19405e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54494 | 0.54494 | 0.54494 | 0.0 | 84.63 Neigh | 0.023377 | 0.023377 | 0.023377 | 0.0 | 3.63 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 2.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.11 Other | | 0.05565 | | | 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: 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 = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871466 -515.61224 -515.61224 280.63031 -18.832097 50.701563 810.02146 -515.61224 0 871500 -515.61541 -515.61541 -6.8289332 -4.3929325 -11.662336 -4.4315307 -515.61541 0 871600 -515.6156 -515.6156 -2.3473617 -12.880551 6.91437 -1.0759039 -515.6156 0 871700 -515.61561 -515.61561 -0.41871145 0.3733747 1.0374468 -2.6669558 -515.61561 0 871800 -515.61561 -515.61561 1.4768597 1.8691317 1.9612427 0.60020458 -515.61561 0 871900 -515.61561 -515.61561 0.021643739 0.027800232 0.11387873 -0.076747747 -515.61561 0 872000 -515.61561 -515.61561 -0.064309261 -0.059910945 -0.058514264 -0.074502575 -515.61561 0 872100 -515.61561 -515.61561 0.00043837777 0.0050527553 -0.0020353394 -0.0017022826 -515.61561 0 Loop time of 0.57032 on 1 procs for 634 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612236555 -515.615605782 -515.615605782 Force two-norm initial, final = 0.695863 9.3377e-06 Force max component initial, final = 0.64143 4.00252e-06 Final line search alpha, max atom move = 1 4.00252e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48108 | 0.48108 | 0.48108 | 0.0 | 84.35 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 4.07 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.01 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.04817 | | | 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: 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 : 872100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872100 -515.5052 -515.5052 359.55611 8.014748 99.45734 971.19625 -515.5052 0 872200 -515.5096 -515.5096 -20.258755 -9.8926914 -41.73002 -9.1535524 -515.5096 0 872300 -515.50963 -515.50963 17.335796 26.463026 15.565067 9.9792965 -515.50963 0 872400 -515.50964 -515.50964 1.7836334 1.4736622 3.4084797 0.46875834 -515.50964 0 872500 -515.50964 -515.50964 -0.20100779 -0.30535589 -0.18123811 -0.11642936 -515.50964 0 872600 -515.50964 -515.50964 -0.00030250199 -0.0016418909 -0.0011828787 0.0019172636 -515.50964 0 872672 -515.50964 -515.50964 6.6668538e-05 -3.2260004e-05 8.2166415e-05 0.0001500992 -515.50964 0 Loop time of 0.555809 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505195062 -515.509635652 -515.509635652 Force two-norm initial, final = 0.831126 3.36383e-07 Force max component initial, final = 0.769265 1.18885e-07 Final line search alpha, max atom move = 1 1.18885e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45788 | 0.45788 | 0.45788 | 0.0 | 82.38 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 5.92 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 3.09 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.11 Other | | 0.04717 | | | 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: 19510 ave 19510 max 19510 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 : 872672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872672 -515.39693 -515.39693 338.92135 -88.86092 91.033152 1014.5918 -515.39693 0 872700 -515.40112 -515.40112 9.1601996 20.262365 -58.242734 65.460968 -515.40112 0 872800 -515.40153 -515.40153 -0.98971404 -22.707598 18.794664 0.94379139 -515.40153 0 872900 -515.40153 -515.40153 -3.6724865 -6.6308422 -4.1976414 -0.18897585 -515.40153 0 873000 -515.40153 -515.40153 -0.074939568 -0.15942387 -0.063246953 -0.0021478829 -515.40153 0 873100 -515.40153 -515.40153 -0.0010700235 -0.0019710462 -0.0032895755 0.002050551 -515.40153 0 873101 -515.40153 -515.40153 0.011859317 0.013261084 0.0061682002 0.016148668 -515.40153 0 Loop time of 0.388927 on 1 procs for 429 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 = -515.396928038 -515.401530607 -515.401530607 Force two-norm initial, final = 0.866863 1.74923e-05 Force max component initial, final = 0.803902 1.27943e-05 Final line search alpha, max atom move = 1 1.27943e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31192 | 0.31192 | 0.31192 | 0.0 | 80.20 Neigh | 0.034169 | 0.034169 | 0.034169 | 0.0 | 8.79 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.11 Other | | 0.03014 | | | 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: 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 = 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 : 873101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873101 -515.44127 -515.44127 -179.84179 -52.754221 73.733232 -560.50437 -515.44127 0 873200 -515.44226 -515.44226 25.097232 40.721301 26.178009 8.3923858 -515.44226 0 873300 -515.44228 -515.44228 0.17881977 0.33385852 3.7712712 -3.5686704 -515.44228 0 873400 -515.44229 -515.44229 -0.71875655 1.7846322 -1.8498578 -2.091044 -515.44229 0 873500 -515.44229 -515.44229 0.022268104 0.028097009 0.075361825 -0.036654522 -515.44229 0 873600 -515.44229 -515.44229 0.031506665 0.038501485 0.014049596 0.041968913 -515.44229 0 873700 -515.44229 -515.44229 0.00010896124 0.000638806 3.7686846e-05 -0.00034960912 -515.44229 0 873800 -515.44229 -515.44229 4.9204606e-06 7.4007981e-06 5.2371689e-06 2.1234148e-06 -515.44229 0 873889 -515.44229 -515.44229 -3.654618e-09 2.0587023e-08 3.6374457e-08 -6.7925334e-08 -515.44229 0 Loop time of 0.696957 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.441274886 -515.442286519 -515.442286519 Force two-norm initial, final = 0.466773 6.4145e-11 Force max component initial, final = 0.444252 5.38402e-11 Final line search alpha, max atom move = 1 5.38402e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57863 | 0.57863 | 0.57863 | 0.0 | 83.02 Neigh | 0.040605 | 0.040605 | 0.040605 | 0.0 | 5.83 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 2.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.11 Other | | 0.05598 | | | 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 = 104 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 : 873889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873889 -515.33438 -515.33438 284.49251 -206.7985 84.554855 975.72117 -515.33438 0 873900 -515.3375 -515.3375 48.242493 48.828496 28.388987 67.509996 -515.3375 0 874000 -515.33833 -515.33833 -2.1826578 29.950759 0.21472532 -36.713457 -515.33833 0 874100 -515.33838 -515.33838 3.7330204 5.5806655 2.119824 3.4985719 -515.33838 0 874200 -515.33838 -515.33838 0.80685662 1.2586958 0.93742739 0.22444666 -515.33838 0 874300 -515.33838 -515.33838 0.083169565 0.11158873 0.13812204 -0.00020207185 -515.33838 0 874356 -515.33838 -515.33838 -0.10368293 -0.14428892 -0.11016415 -0.056595713 -515.33838 0 Loop time of 0.483992 on 1 procs for 467 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 = -515.334377139 -515.33837721 -515.33837721 Force two-norm initial, final = 0.842585 0.000151247 Force max component initial, final = 0.773219 0.00011439 Final line search alpha, max atom move = 1 0.00011439 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3786 | 0.3786 | 0.3786 | 0.0 | 78.23 Neigh | 0.050345 | 0.050345 | 0.050345 | 0.0 | 10.40 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.03872 | | | 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 = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874356 -515.23465 -515.23465 292.70928 -168.32183 77.376921 969.07274 -515.23465 0 874400 -515.23827 -515.23827 -67.639441 -63.883586 -120.44433 -18.590413 -515.23827 0 874500 -515.23846 -515.23846 -0.56195107 -3.0678151 6.4446655 -5.0627035 -515.23846 0 874600 -515.23847 -515.23847 0.22390684 -0.30847268 0.54405986 0.43613334 -515.23847 0 874700 -515.23847 -515.23847 -0.0024343429 0.036122147 -0.071377075 0.027951899 -515.23847 0 874751 -515.23847 -515.23847 0.0017421708 -0.0046020061 0.007647871 0.0021806474 -515.23847 0 Loop time of 0.407269 on 1 procs for 395 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.234648398 -515.238469682 -515.238469682 Force two-norm initial, final = 0.827695 7.97177e-06 Force max component initial, final = 0.768166 6.06405e-06 Final line search alpha, max atom move = 1 6.06405e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32001 | 0.32001 | 0.32001 | 0.0 | 78.58 Neigh | 0.040546 | 0.040546 | 0.040546 | 0.0 | 9.96 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 3.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03309 | | | 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: 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 = 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 : 874751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874751 -515.14578 -515.14578 320.08894 -25.074176 48.500766 936.84023 -515.14578 0 874800 -515.14907 -515.14907 -18.309479 -32.756066 -41.179285 19.006913 -515.14907 0 874900 -515.14929 -515.14929 -4.2413606 0.86379936 -4.6112753 -8.9766058 -515.14929 0 875000 -515.14929 -515.14929 -2.0603364 -1.5358381 -2.5277647 -2.1174065 -515.14929 0 875100 -515.14929 -515.14929 0.0032170828 -0.013202873 -0.0052216695 0.028075791 -515.14929 0 875200 -515.14929 -515.14929 1.3666856e-07 -3.9115262e-05 6.4266864e-05 -2.4741596e-05 -515.14929 0 875300 -515.14929 -515.14929 -2.2518169e-08 -1.6899787e-08 -3.2450163e-08 -1.8204556e-08 -515.14929 0 875312 -515.14929 -515.14929 -7.5893719e-08 -6.5659383e-08 -8.2550857e-08 -7.9470918e-08 -515.14929 0 Loop time of 0.559919 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 = -515.145784309 -515.14928979 -515.14928979 Force two-norm initial, final = 0.785009 3.43609e-10 Force max component initial, final = 0.742839 8.79651e-11 Final line search alpha, max atom move = 1 8.79651e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46467 | 0.46467 | 0.46467 | 0.0 | 82.99 Neigh | 0.029486 | 0.029486 | 0.029486 | 0.0 | 5.27 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 3.01 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.0482 | | | 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: 19518 ave 19518 max 19518 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 : 875312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875312 -515.07482 -515.07482 330.97821 142.10718 -12.484309 863.31176 -515.07482 0 875400 -515.07773 -515.07773 -46.159259 -36.376757 -92.938704 -9.1623167 -515.07773 0 875500 -515.07776 -515.07776 5.8592777 7.2594256 4.848443 5.4699645 -515.07776 0 875600 -515.07776 -515.07776 0.20262004 0.12636625 0.33178656 0.1497073 -515.07776 0 875700 -515.07776 -515.07776 0.0084345056 0.066956231 0.048297624 -0.089950338 -515.07776 0 875701 -515.07776 -515.07776 -7.6808817e-05 0.0023880124 -0.0039817689 0.00136333 -515.07776 0 Loop time of 0.417653 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 = -515.074822163 -515.077764965 -515.077764965 Force two-norm initial, final = 0.727345 1.23479e-05 Force max component initial, final = 0.68477 3.15964e-06 Final line search alpha, max atom move = 1 3.15964e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 81.86 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 6.45 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.06 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03556 | | | 8.51 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: 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 : 875701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875701 -515.02601 -515.02601 274.19146 154.53494 -55.162352 723.2018 -515.02601 0 875800 -515.02796 -515.02796 57.855393 55.087151 5.9581297 112.5209 -515.02796 0 875900 -515.02798 -515.02798 0.043263796 0.23037746 0.78364166 -0.88422774 -515.02798 0 876000 -515.02798 -515.02798 -0.015150308 -0.016650918 0.12258168 -0.15138169 -515.02798 0 876100 -515.02798 -515.02798 -0.034780209 -0.034692203 -0.015887832 -0.053760592 -515.02798 0 876200 -515.02798 -515.02798 0.00093719246 -0.012125622 0.019991344 -0.0050541449 -515.02798 0 876300 -515.02798 -515.02798 0.00049188283 0.00081605277 6.909956e-05 0.00059049616 -515.02798 0 876400 -515.02798 -515.02798 -1.1707079e-06 -5.8011675e-06 -1.5821098e-06 3.8711536e-06 -515.02798 0 876402 -515.02798 -515.02798 -6.9512224e-06 -8.993131e-08 -7.3712371e-06 -1.3392499e-05 -515.02798 0 Loop time of 0.904546 on 1 procs for 701 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 = -515.026011143 -515.027981932 -515.027981932 Force two-norm initial, final = 0.611766 1.30143e-08 Force max component initial, final = 0.573845 1.06266e-08 Final line search alpha, max atom move = 1 1.06266e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78036 | 0.78036 | 0.78036 | 0.0 | 86.27 Neigh | 0.025547 | 0.025547 | 0.025547 | 0.0 | 2.82 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 3.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.06377 | | | 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: 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 = 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 : 876402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876402 -514.99607 -514.99607 119.27548 -87.630343 -64.457465 509.91424 -514.99607 0 876500 -514.99692 -514.99692 12.556647 89.511351 31.463633 -83.305042 -514.99692 0 876600 -514.99693 -514.99693 0.34925068 0.21619194 0.51016673 0.32139339 -514.99693 0 876700 -514.99693 -514.99693 0.1951413 -0.066873963 0.46078588 0.19151198 -514.99693 0 876776 -514.99693 -514.99693 -0.0031745303 0.028815887 0.020724745 -0.059064223 -514.99693 0 Loop time of 0.389173 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.996066145 -514.996925743 -514.996925743 Force two-norm initial, final = 0.425778 6.0148e-05 Force max component initial, final = 0.404733 4.68776e-05 Final line search alpha, max atom move = 1 4.68776e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31575 | 0.31575 | 0.31575 | 0.0 | 81.13 Neigh | 0.027368 | 0.027368 | 0.027368 | 0.0 | 7.03 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 3.16 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.03333 | | | 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 = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876776 -514.98139 -514.98139 96.0655 -54.911789 -41.436678 384.54497 -514.98139 0 876800 -514.98171 -514.98171 19.557196 10.386598 24.674674 23.610315 -514.98171 0 876900 -514.98179 -514.98179 -1.1994505 -3.7808329 2.4410791 -2.2585977 -514.98179 0 877000 -514.98179 -514.98179 -0.022209198 -0.051333215 -0.054806136 0.039511758 -514.98179 0 877100 -514.98179 -514.98179 0.00094793806 0.00078618105 0.00099938911 0.001058244 -514.98179 0 877154 -514.98179 -514.98179 -1.3936124e-06 7.7082594e-05 1.489343e-05 -9.6156862e-05 -514.98179 0 Loop time of 0.391196 on 1 procs for 378 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.981394336 -514.981792322 -514.981792322 Force two-norm initial, final = 0.315543 1.05882e-07 Force max component initial, final = 0.305279 7.63321e-08 Final line search alpha, max atom move = 1 7.63321e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31724 | 0.31724 | 0.31724 | 0.0 | 81.09 Neigh | 0.028487 | 0.028487 | 0.028487 | 0.0 | 7.28 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 3.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.10 Other | | 0.03277 | | | 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: 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 = 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 : 877154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877154 -514.98248 -514.98248 95.708612 36.921025 -2.7464253 252.95123 -514.98248 0 877200 -514.98259 -514.98259 9.6100217 -29.303758 14.607196 43.526627 -514.98259 0 877300 -514.9826 -514.9826 -4.1618348 -5.9647533 -4.515225 -2.0055262 -514.9826 0 877400 -514.9826 -514.9826 0.028102906 -2.0266291 2.0063125 0.10462533 -514.9826 0 877500 -514.9826 -514.9826 0.65349771 1.1058066 0.39128394 0.46340257 -514.9826 0 877600 -514.9826 -514.9826 -0.013590667 -0.020105665 -0.0075917823 -0.013074553 -514.9826 0 877616 -514.9826 -514.9826 0.00084111097 0.0011192149 0.00031892537 0.0010851926 -514.9826 0 Loop time of 0.400193 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.982482862 -514.982603599 -514.982603599 Force two-norm initial, final = 0.204391 2.73408e-06 Force max component initial, final = 0.200838 8.88718e-07 Final line search alpha, max atom move = 1 8.88718e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34352 | 0.34352 | 0.34352 | 0.0 | 85.84 Neigh | 0.012562 | 0.012562 | 0.012562 | 0.0 | 3.14 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 2.79 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.03243 | | | 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 = 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 : 877616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877616 -514.9989 -514.9989 75.535962 120.09492 35.427588 71.085377 -514.9989 0 877700 -514.99892 -514.99892 0.24785127 0.52487314 -0.64805241 0.86673308 -514.99892 0 877800 -514.99892 -514.99892 0.074690275 0.054843022 -0.051815947 0.22104375 -514.99892 0 877900 -514.99892 -514.99892 -0.014286466 0.011385066 -0.051614919 -0.0026295437 -514.99892 0 877987 -514.99892 -514.99892 -0.0071613836 -0.0069572617 -0.0055956234 -0.0089312657 -514.99892 0 Loop time of 0.304686 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998897123 -514.998920468 -514.998920468 Force two-norm initial, final = 0.117249 1.35516e-05 Force max component initial, final = 0.0953624 7.09212e-06 Final line search alpha, max atom move = 1 7.09212e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26966 | 0.26966 | 0.26966 | 0.0 | 88.50 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.50 Comm | 0.0081537 | 0.0081537 | 0.0081537 | 0.0 | 2.68 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02493 | | | 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: 19510 ave 19510 max 19510 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877987 -515.02959 -515.02959 15.194159 165.9347 55.089598 -175.44182 -515.02959 0 878000 -515.02978 -515.02978 4.7585962 3.4075054 26.035363 -15.16708 -515.02978 0 878100 -515.02983 -515.02983 0.69301302 -1.985819 4.3390512 -0.27419309 -515.02983 0 878200 -515.02983 -515.02983 -0.07995459 0.27424517 -0.31946269 -0.19464625 -515.02983 0 878300 -515.02983 -515.02983 0.019005723 0.020988592 0.0086364771 0.027392101 -515.02983 0 878400 -515.02983 -515.02983 6.7101906e-05 1.8323652e-05 0.0001223072 6.0674868e-05 -515.02983 0 878408 -515.02983 -515.02983 4.3169598e-05 5.2061575e-05 4.0101986e-05 3.7345232e-05 -515.02983 0 Loop time of 0.364114 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029587984 -515.029834246 -515.029834246 Force two-norm initial, final = 0.207982 1.62465e-07 Force max component initial, final = 0.139316 4.66831e-08 Final line search alpha, max atom move = 1 4.66831e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31277 | 0.31277 | 0.31277 | 0.0 | 85.90 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 3.00 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 2.81 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.10 Other | | 0.02975 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 878408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878408 -515.07518 -515.07518 -185.52823 -55.681967 33.981909 -534.88464 -515.07518 0 878500 -515.07641 -515.07641 2.4350233 5.7674181 12.065078 -10.527426 -515.07641 0 878600 -515.07643 -515.07643 -0.14474245 -0.6946921 0.57861455 -0.3181498 -515.07643 0 878700 -515.07643 -515.07643 -0.0091256332 -0.036584436 0.0061868571 0.0030206796 -515.07643 0 878800 -515.07643 -515.07643 -4.3811926e-06 -2.2183629e-06 -1.2486652e-05 1.5614369e-06 -515.07643 0 878900 -515.07643 -515.07643 -7.3427209e-08 -8.8881749e-08 -5.1044751e-08 -8.0355128e-08 -515.07643 0 878957 -515.07643 -515.07643 2.7684486e-08 -1.2275494e-07 1.3396555e-08 1.9241184e-07 -515.07643 0 Loop time of 0.48816 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.075183394 -515.0764319 -515.0764319 Force two-norm initial, final = 0.448738 1.87168e-10 Force max component initial, final = 0.424727 1.52787e-10 Final line search alpha, max atom move = 1 1.52787e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 83.77 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 5.06 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 2.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.03928 | | | 8.05 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 = 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 : 878957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878957 -515.13995 -515.13995 -362.51007 -209.67239 -25.204149 -852.65367 -515.13995 0 879000 -515.14263 -515.14263 0.47536698 -1.1237102 -14.555702 17.105513 -515.14263 0 879100 -515.14279 -515.14279 -5.219 -9.1363159 0.82354019 -7.3442244 -515.14279 0 879200 -515.14279 -515.14279 1.4715171 -2.3934042 3.8947169 2.9132387 -515.14279 0 879300 -515.14279 -515.14279 -0.74052135 -1.3937605 -0.22008342 -0.60772013 -515.14279 0 879399 -515.14279 -515.14279 0.0012337665 -0.006242021 0.0036002127 0.0063431078 -515.14279 0 Loop time of 0.395476 on 1 procs for 442 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 = -515.139954946 -515.142793162 -515.142793162 Force two-norm initial, final = 0.725356 9.4826e-06 Force max component initial, final = 0.6769 5.03555e-06 Final line search alpha, max atom move = 1 5.03555e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32652 | 0.32652 | 0.32652 | 0.0 | 82.56 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 6.44 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 2.99 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03119 | | | 7.89 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: 19510 ave 19510 max 19510 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 = 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 : 879399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879399 -515.22326 -515.22326 -399.26392 -92.855253 -82.428445 -1022.5081 -515.22326 0 879400 -515.22339 -515.22339 192.09235 289.34729 292.79221 -5.8624364 -515.22339 0 879500 -515.22719 -515.22719 31.386837 47.571447 19.142641 27.446424 -515.22719 0 879600 -515.22722 -515.22722 -2.0985859 -2.973724 -2.0506581 -1.2713757 -515.22722 0 879700 -515.22722 -515.22722 -1.183858 -1.6143656 -0.51115942 -1.426049 -515.22722 0 879800 -515.22722 -515.22722 -0.86742272 -1.8284935 -0.79218839 0.018413726 -515.22722 0 879900 -515.22723 -515.22723 -0.21438992 -0.31677727 -0.084166712 -0.24222578 -515.22723 0 880000 -515.22723 -515.22723 -0.24179485 -0.72356102 -0.036763951 0.034940413 -515.22723 0 880100 -515.22723 -515.22723 -0.026891277 -0.038492423 -0.041649236 -0.00053217211 -515.22723 0 880200 -515.22723 -515.22723 7.4017526e-06 4.6440821e-05 -7.1782428e-05 4.7546864e-05 -515.22723 0 880300 -515.22723 -515.22723 -1.1573166e-08 4.1791965e-07 9.7487611e-07 -1.4275153e-06 -515.22723 0 880400 -515.22723 -515.22723 8.6973209e-08 5.4522733e-08 1.6440032e-07 4.1996574e-08 -515.22723 0 880460 -515.22723 -515.22723 -9.9031035e-10 -3.1562445e-09 2.0099755e-10 -1.5684072e-11 -515.22723 0 Loop time of 0.923703 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.223260252 -515.227225045 -515.227225045 Force two-norm initial, final = 0.851038 8.54971e-12 Force max component initial, final = 0.81144 2.50366e-12 Final line search alpha, max atom move = 1 2.50366e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78777 | 0.78777 | 0.78777 | 0.0 | 85.28 Neigh | 0.032966 | 0.032966 | 0.032966 | 0.0 | 3.57 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.11 Other | | 0.07531 | | | 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 = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880460 -515.31936 -515.31936 -377.2389 64.497779 -96.355087 -1099.8594 -515.31936 0 880500 -515.32357 -515.32357 18.754201 21.837098 11.428114 22.997391 -515.32357 0 880600 -515.32395 -515.32395 7.461306 -6.6533611 9.4566661 19.580613 -515.32395 0 880700 -515.32396 -515.32396 -2.0295718 -4.46304 2.1790577 -3.804733 -515.32396 0 880800 -515.32396 -515.32396 -0.42348553 0.29207169 -0.30163064 -1.2608976 -515.32396 0 880900 -515.32396 -515.32396 0.01658746 0.017987902 0.013107857 0.018666622 -515.32396 0 881000 -515.32396 -515.32396 0.00016821588 1.925297e-05 -0.0016006955 0.0020860902 -515.32396 0 881007 -515.32396 -515.32396 -3.2924103e-05 0.00070229192 -0.00042148916 -0.00037957507 -515.32396 0 Loop time of 0.484292 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319362228 -515.323955664 -515.323955664 Force two-norm initial, final = 0.914508 7.30715e-07 Force max component initial, final = 0.872467 5.56817e-07 Final line search alpha, max atom move = 1 5.56817e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40476 | 0.40476 | 0.40476 | 0.0 | 83.58 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 5.41 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 2.94 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.03849 | | | 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 = 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 : 881007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881007 -515.42164 -515.42164 -349.91609 159.93557 -86.541528 -1123.1423 -515.42164 0 881100 -515.42644 -515.42644 -8.8922736 17.12654 -70.451767 26.648406 -515.42644 0 881200 -515.42649 -515.42649 -0.84193254 -4.6308978 -0.48418417 2.5892844 -515.42649 0 881300 -515.42649 -515.42649 -0.49959982 -4.0904979 2.0679742 0.52372425 -515.42649 0 881400 -515.42649 -515.42649 0.26351448 -0.59316576 0.49755891 0.88615029 -515.42649 0 881500 -515.42649 -515.42649 0.21774271 0.19992685 0.30895047 0.14435082 -515.42649 0 881600 -515.42649 -515.42649 -0.0071434024 -0.0055349933 0.16811177 -0.18400698 -515.42649 0 881700 -515.42649 -515.42649 -0.018907852 -0.13386111 0.28456303 -0.20742548 -515.42649 0 881726 -515.42649 -515.42649 0.0048386463 0.010522472 0.00069954005 0.003293927 -515.42649 0 Loop time of 0.62493 on 1 procs for 719 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 = -515.421641518 -515.426493585 -515.426493585 Force two-norm initial, final = 0.941804 2.75791e-05 Force max component initial, final = 0.890583 8.33929e-06 Final line search alpha, max atom move = 1 8.33929e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52836 | 0.52836 | 0.52836 | 0.0 | 84.55 Neigh | 0.027518 | 0.027518 | 0.027518 | 0.0 | 4.40 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.11 Other | | 0.0502 | | | 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: 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 = 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 : 881726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881726 -515.52516 -515.52516 -425.30692 15.458426 -126.00133 -1165.3779 -515.52516 0 881800 -515.53031 -515.53031 -112.14787 24.279846 -184.81677 -175.90668 -515.53031 0 881900 -515.53047 -515.53047 -1.3149141 0.77557059 -5.3808563 0.66054336 -515.53047 0 882000 -515.53048 -515.53048 0.90922127 1.6225358 0.84505 0.26007805 -515.53048 0 882100 -515.53048 -515.53048 0.63468406 2.0031423 -2.2938763 2.1947862 -515.53048 0 882200 -515.53048 -515.53048 -0.032407753 -0.039683321 -0.032842537 -0.024697401 -515.53048 0 882300 -515.53048 -515.53048 0.0027186624 0.019180094 -0.01303293 0.0020088233 -515.53048 0 882400 -515.53048 -515.53048 6.6573084e-06 -2.8858063e-05 9.0604691e-05 -4.1774702e-05 -515.53048 0 882409 -515.53048 -515.53048 -9.3790296e-05 -0.00013851956 -0.00016253104 1.967971e-05 -515.53048 0 Loop time of 0.653273 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525164045 -515.530476901 -515.530476901 Force two-norm initial, final = 0.973176 2.89968e-07 Force max component initial, final = 0.923731 1.28781e-07 Final line search alpha, max atom move = 1 1.28781e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53909 | 0.53909 | 0.53909 | 0.0 | 82.52 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 6.19 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 3.02 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.10 Other | | 0.05327 | | | 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 = 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 : 882409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882409 -515.62764 -515.62764 -458.20542 -81.490455 -132.40039 -1160.7254 -515.62764 0 882500 -515.6329 -515.6329 22.890476 9.6584928 42.786607 16.226328 -515.6329 0 882600 -515.63295 -515.63295 0.12165513 0.60412698 -1.5604221 1.3212606 -515.63295 0 882700 -515.63295 -515.63295 0.014340891 0.029748628 0.017859304 -0.0045852591 -515.63295 0 882800 -515.63295 -515.63295 0.00079036415 0.00066348104 0.00090030566 0.00080730574 -515.63295 0 882847 -515.63295 -515.63295 -0.00095177687 -0.0013994607 -0.0014590866 3.2166617e-06 -515.63295 0 Loop time of 0.392207 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627640905 -515.632949061 -515.632949061 Force two-norm initial, final = 0.971989 1.71282e-06 Force max component initial, final = 0.919666 1.1556e-06 Final line search alpha, max atom move = 1 1.1556e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32173 | 0.32173 | 0.32173 | 0.0 | 82.03 Neigh | 0.028257 | 0.028257 | 0.028257 | 0.0 | 7.20 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.10 Other | | 0.02995 | | | 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: 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 : 882847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882847 -515.72317 -515.72317 -481.59015 -94.364364 -77.050031 -1273.356 -515.72317 0 882900 -515.72838 -515.72838 4.6311903 -56.818894 8.1561604 62.556305 -515.72838 0 883000 -515.72878 -515.72878 -4.4367553 3.6718508 -10.897212 -6.0849052 -515.72878 0 883100 -515.72878 -515.72878 -2.3547447 -8.1937109 5.5758163 -4.4463395 -515.72878 0 883200 -515.72879 -515.72879 -1.5692241 0.21541417 -1.7176688 -3.2054176 -515.72879 0 883300 -515.72879 -515.72879 -0.054648036 0.03241147 -0.024137875 -0.1722177 -515.72879 0 883400 -515.72879 -515.72879 -0.0040024495 -0.0054465073 -0.0041069732 -0.002453868 -515.72879 0 883428 -515.72879 -515.72879 -6.6902402e-05 -0.00026953117 -0.00013364385 0.00020246781 -515.72879 0 Loop time of 0.526993 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 = -515.723165478 -515.728785326 -515.728785326 Force two-norm initial, final = 1.04937 3.1361e-07 Force max component initial, final = 1.00847 2.13337e-07 Final line search alpha, max atom move = 1 2.13337e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42904 | 0.42904 | 0.42904 | 0.0 | 81.41 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 7.75 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.05 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04039 | | | 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 = 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 : 883428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883428 -515.80598 -515.80598 -416.92713 -75.260025 10.279098 -1185.8005 -515.80598 0 883500 -515.81012 -515.81012 25.221609 -15.86047 66.60292 24.922377 -515.81012 0 883600 -515.81023 -515.81023 -1.7677254 1.5091427 -6.8865821 0.074263223 -515.81023 0 883700 -515.81024 -515.81024 -1.820363 -5.1074444 2.7815004 -3.1351451 -515.81024 0 883800 -515.81024 -515.81024 -0.12120721 -0.0023921585 -0.36358583 0.0023563702 -515.81024 0 883900 -515.81024 -515.81024 -0.0002057138 -0.00034129669 -0.00022645915 -4.9385556e-05 -515.81024 0 883926 -515.81024 -515.81024 -1.2641769e-05 -0.00012780631 -0.00011520182 0.00020508282 -515.81024 0 Loop time of 0.434068 on 1 procs for 498 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 = -515.805979727 -515.810235979 -515.810235979 Force two-norm initial, final = 0.968502 5.32765e-07 Force max component initial, final = 0.938675 1.62369e-07 Final line search alpha, max atom move = 1 1.62369e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36423 | 0.36423 | 0.36423 | 0.0 | 83.91 Neigh | 0.021847 | 0.021847 | 0.021847 | 0.0 | 5.03 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.13 Other | | 0.03465 | | | 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 = 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 : 883926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883926 -515.864 -515.864 -298.03279 -104.7348 73.326969 -862.69055 -515.864 0 884000 -515.86589 -515.86589 50.415113 30.512585 37.476031 83.256721 -515.86589 0 884100 -515.86595 -515.86595 0.99042642 1.6366613 -3.0186232 4.3532412 -515.86595 0 884200 -515.86595 -515.86595 -3.4879202 -1.625034 -5.4779643 -3.3607624 -515.86595 0 884300 -515.86595 -515.86595 1.0720417 0.40095716 1.1895266 1.6256413 -515.86595 0 884400 -515.86595 -515.86595 -0.0024018368 -0.0058277448 -0.0099278099 0.0085500442 -515.86595 0 884500 -515.86595 -515.86595 -0.0027233933 -0.0023010436 -0.0017229925 -0.0041461439 -515.86595 0 884510 -515.86595 -515.86595 0.0037502314 0.0061566574 0.0055526904 -0.00045865349 -515.86595 0 Loop time of 0.532335 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863997627 -515.865949982 -515.865949982 Force two-norm initial, final = 0.708088 6.61374e-06 Force max component initial, final = 0.682649 4.87035e-06 Final line search alpha, max atom move = 1 4.87035e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44455 | 0.44455 | 0.44455 | 0.0 | 83.51 Neigh | 0.027993 | 0.027993 | 0.027993 | 0.0 | 5.26 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.04331 | | | 8.14 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: 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 = 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 : 884510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884510 -515.8872 -515.8872 -149.95587 -158.14971 150.09866 -441.81655 -515.8872 0 884600 -515.88762 -515.88762 -26.568851 -20.679332 -16.973458 -42.053762 -515.88762 0 884700 -515.88763 -515.88763 1.7262769 1.2179776 3.9300015 0.030851483 -515.88763 0 884800 -515.88763 -515.88763 1.2395661 0.72965794 1.8452732 1.1437673 -515.88763 0 884900 -515.88763 -515.88763 0.13059027 0.12395437 0.098084117 0.16973231 -515.88763 0 885000 -515.88763 -515.88763 1.7296387e-05 0.00010743531 0.00012339224 -0.00017893839 -515.88763 0 885033 -515.88763 -515.88763 0.00030349069 0.00021367298 0.00036050478 0.00033629432 -515.88763 0 Loop time of 0.461588 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887197208 -515.887631341 -515.887631341 Force two-norm initial, final = 0.396149 4.27404e-07 Force max component initial, final = 0.349525 2.8514e-07 Final line search alpha, max atom move = 1 2.8514e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38301 | 0.38301 | 0.38301 | 0.0 | 82.98 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 6.10 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 2.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.10 Other | | 0.03604 | | | 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: 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 = 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 : 885033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885033 -515.87265 -515.87265 -18.385011 -234.08923 210.3777 -31.443511 -515.87265 0 885100 -515.87269 -515.87269 -0.42871318 -1.5176507 0.4616703 -0.23015913 -515.87269 0 885200 -515.87269 -515.87269 -0.086599698 -0.18091522 -0.25709754 0.17821367 -515.87269 0 885300 -515.87269 -515.87269 0.1663148 0.25023711 0.16832534 0.080381953 -515.87269 0 885400 -515.87269 -515.87269 0.00041841795 -0.00090963367 0.0019545418 0.00021034565 -515.87269 0 885467 -515.87269 -515.87269 -0.0080156372 -0.013487919 -0.0035425475 -0.0070164454 -515.87269 0 Loop time of 0.365025 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872651063 -515.87268519 -515.87268519 Force two-norm initial, final = 0.251262 1.23912e-05 Force max component initial, final = 0.185169 1.06703e-05 Final line search alpha, max atom move = 1 1.06703e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32233 | 0.32233 | 0.32233 | 0.0 | 88.30 Neigh | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 0.62 Comm | 0.0099111 | 0.0099111 | 0.0099111 | 0.0 | 2.72 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.10 Other | | 0.03009 | | | 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: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 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 : 885467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885467 -515.8245 -515.8245 56.389919 -341.82459 198.77621 312.21814 -515.8245 0 885500 -515.82493 -515.82493 -11.226273 -4.4791934 -19.37572 -9.8239055 -515.82493 0 885600 -515.82496 -515.82496 -0.33461496 -0.76211728 0.5094702 -0.75119782 -515.82496 0 885700 -515.82496 -515.82496 -0.063705921 -0.28459774 0.48811188 -0.3946319 -515.82496 0 885800 -515.82496 -515.82496 -0.19090033 -0.29546196 -0.12964937 -0.14758966 -515.82496 0 885860 -515.82496 -515.82496 -0.0028837392 -0.0027884025 -0.0019700117 -0.0038928036 -515.82496 0 Loop time of 0.334403 on 1 procs for 393 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 = -515.824503761 -515.824964874 -515.824964874 Force two-norm initial, final = 0.409936 7.53116e-06 Force max component initial, final = 0.270388 3.07903e-06 Final line search alpha, max atom move = 1 3.07903e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28625 | 0.28625 | 0.28625 | 0.0 | 85.60 Neigh | 0.011716 | 0.011716 | 0.011716 | 0.0 | 3.50 Comm | 0.0094721 | 0.0094721 | 0.0094721 | 0.0 | 2.83 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.10 Other | | 0.02655 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 885860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885860 -515.75272 -515.75272 122.70981 -387.58707 160.49962 595.21688 -515.75272 0 885900 -515.75398 -515.75398 9.2869633 11.532773 6.4232971 9.9048201 -515.75398 0 886000 -515.75404 -515.75404 0.71870968 -2.2002004 0.98495366 3.3713758 -515.75404 0 886100 -515.75404 -515.75404 -0.1502015 -0.22518413 -0.19906197 -0.026358407 -515.75404 0 886200 -515.75404 -515.75404 -0.0071657951 -0.02794008 -0.014540139 0.020982834 -515.75404 0 886300 -515.75404 -515.75404 -1.4691235e-06 -2.6278679e-06 -3.2793889e-06 1.4998862e-06 -515.75404 0 886400 -515.75404 -515.75404 -4.8554105e-08 -6.7671146e-08 -1.0660866e-08 -6.7330303e-08 -515.75404 0 886500 -515.75404 -515.75404 -5.3231331e-10 -3.9810754e-09 1.6545884e-09 7.2954705e-10 -515.75404 0 886523 -515.75404 -515.75404 -1.3921899e-09 -4.5413607e-11 -5.1940607e-10 -3.6117499e-09 -515.75404 0 Loop time of 0.611755 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752724259 -515.754037433 -515.754037433 Force two-norm initial, final = 0.596823 3.5549e-12 Force max component initial, final = 0.470852 2.85677e-12 Final line search alpha, max atom move = 1 2.85677e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51778 | 0.51778 | 0.51778 | 0.0 | 84.64 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 4.01 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.0509 | | | 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: 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 = 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 : 886523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886523 -515.66942 -515.66942 241.84082 -286.43626 169.73451 842.2242 -515.66942 0 886600 -515.6718 -515.6718 -2.0715386 8.7823096 -2.4639442 -12.532981 -515.6718 0 886700 -515.67183 -515.67183 -1.2617848 0.33414009 -6.7467854 2.6272911 -515.67183 0 886800 -515.67183 -515.67183 -0.36331879 -0.5029742 -0.45864878 -0.1283334 -515.67183 0 886900 -515.67183 -515.67183 -0.010934368 0.10433748 -0.086571519 -0.050569064 -515.67183 0 886991 -515.67183 -515.67183 1.4369765e-05 -1.7071178e-06 5.0580144e-07 4.4310612e-05 -515.67183 0 Loop time of 0.411735 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669418484 -515.671828379 -515.671828379 Force two-norm initial, final = 0.745795 4.59958e-08 Force max component initial, final = 0.666337 3.50527e-08 Final line search alpha, max atom move = 1 3.50527e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 82.56 Neigh | 0.026542 | 0.026542 | 0.026542 | 0.0 | 6.45 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 3.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.10 Other | | 0.03237 | | | 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: 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 = 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 : 886991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886991 -515.5867 -515.5867 374.6982 -115.88851 207.21249 1032.7706 -515.5867 0 887000 -515.58895 -515.58895 -67.423271 552.01897 -570.9686 -183.32018 -515.58895 0 887100 -515.59005 -515.59005 -0.47538861 7.4975102 3.4718426 -12.395519 -515.59005 0 887200 -515.59006 -515.59006 2.0994312 1.8185608 2.8136913 1.6660416 -515.59006 0 887300 -515.59006 -515.59006 0.015863552 0.72054314 -0.074513729 -0.59843876 -515.59006 0 887400 -515.59006 -515.59006 0.054284571 0.023567537 0.041630205 0.09765597 -515.59006 0 887425 -515.59006 -515.59006 -0.12212038 -0.089899066 -0.15070331 -0.12575876 -515.59006 0 Loop time of 0.393032 on 1 procs for 434 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 = -515.586695069 -515.590058457 -515.590058457 Force two-norm initial, final = 0.871882 0.000181041 Force max component initial, final = 0.817269 0.000119295 Final line search alpha, max atom move = 1 0.000119295 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31559 | 0.31559 | 0.31559 | 0.0 | 80.30 Neigh | 0.034598 | 0.034598 | 0.034598 | 0.0 | 8.80 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 3.11 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.10 Other | | 0.03014 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 887425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887425 -515.51305 -515.51305 347.04202 -145.48261 152.54132 1034.0674 -515.51305 0 887500 -515.51637 -515.51637 -18.500666 -26.925351 -10.993117 -17.58353 -515.51637 0 887600 -515.51647 -515.51647 0.36024061 -1.7924256 0.62743373 2.2457137 -515.51647 0 887700 -515.51647 -515.51647 1.7740774 2.1658042 2.1825965 0.97383142 -515.51647 0 887800 -515.51647 -515.51647 0.023876887 -0.021511266 0.061758259 0.031383668 -515.51647 0 887900 -515.51647 -515.51647 0.029754211 0.091619977 0.18529614 -0.18765349 -515.51647 0 888000 -515.51647 -515.51647 0.010025055 -0.005419399 0.0044123285 0.031082234 -515.51647 0 888100 -515.51647 -515.51647 0.0048097538 0.0036227421 0.0022023813 0.008604138 -515.51647 0 888179 -515.51647 -515.51647 -0.0001023387 -4.9422435e-05 -0.0014218438 0.0011642501 -515.51647 0 Loop time of 0.644085 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51304612 -515.516470167 -515.516470167 Force two-norm initial, final = 0.866745 1.59144e-06 Force max component initial, final = 0.818575 1.12592e-06 Final line search alpha, max atom move = 1 1.12592e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54822 | 0.54822 | 0.54822 | 0.0 | 85.12 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 3.67 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.05268 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 888179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888179 -515.45111 -515.45111 361.07222 -48.948645 132.76494 999.40037 -515.45111 0 888200 -515.45351 -515.45351 29.317086 25.464474 29.669816 32.816968 -515.45351 0 888300 -515.45408 -515.45408 -11.032488 -2.9480977 -27.798257 -2.3511092 -515.45408 0 888400 -515.45409 -515.45409 -1.1415087 -0.96090282 -1.0915197 -1.3721035 -515.45409 0 888500 -515.45409 -515.45409 -0.95365554 -0.87702654 -0.37246221 -1.6114779 -515.45409 0 888600 -515.45409 -515.45409 0.62157675 -0.1103238 1.026049 0.94900503 -515.45409 0 888700 -515.45409 -515.45409 0.025900429 0.064238976 0.013584408 -0.00012209742 -515.45409 0 888800 -515.45409 -515.45409 0.079809006 0.064122745 0.093388031 0.081916243 -515.45409 0 888900 -515.45409 -515.45409 0.081856122 0.01654318 0.14632922 0.082695967 -515.45409 0 889000 -515.45409 -515.45409 -8.2617797e-05 -0.00018328849 0.00045508156 -0.00051964646 -515.45409 0 889100 -515.45409 -515.45409 -1.0073029e-06 1.1376588e-06 -4.1616969e-06 2.1293293e-09 -515.45409 0 889176 -515.45409 -515.45409 3.7016933e-07 4.3222234e-07 4.8103424e-07 1.972514e-07 -515.45409 0 Loop time of 0.874129 on 1 procs for 997 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45111362 -515.454090068 -515.454090068 Force two-norm initial, final = 0.827379 5.43663e-10 Force max component initial, final = 0.791402 3.81055e-10 Final line search alpha, max atom move = 1 3.81055e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7361 | 0.7361 | 0.7361 | 0.0 | 84.21 Neigh | 0.039437 | 0.039437 | 0.039437 | 0.0 | 4.51 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.96 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.11 Other | | 0.07159 | | | 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 = 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 : 889176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889176 -515.40533 -515.40533 382.7108 152.51661 111.23757 884.37821 -515.40533 0 889200 -515.40733 -515.40733 32.625899 -4.5651581 22.218459 80.224396 -515.40733 0 889300 -515.40761 -515.40761 -4.1795606 -10.185888 -4.8064009 2.4536074 -515.40761 0 889400 -515.40762 -515.40762 0.25154507 0.40523653 0.1339884 0.21541027 -515.40762 0 889500 -515.40762 -515.40762 0.3366043 0.50505328 0.65670148 -0.15194185 -515.40762 0 889600 -515.40762 -515.40762 -0.076722634 -0.33076236 0.097716084 0.0028783789 -515.40762 0 889624 -515.40762 -515.40762 -0.11428157 -0.17454306 -0.079979691 -0.088321951 -515.40762 0 Loop time of 0.402391 on 1 procs for 448 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 = -515.405333093 -515.407621862 -515.407621862 Force two-norm initial, final = 0.740921 0.00016889 Force max component initial, final = 0.700549 0.000138298 Final line search alpha, max atom move = 1 0.000138298 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32134 | 0.32134 | 0.32134 | 0.0 | 79.86 Neigh | 0.037826 | 0.037826 | 0.037826 | 0.0 | 9.40 Comm | 0.012541 | 0.012541 | 0.012541 | 0.0 | 3.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.10 Other | | 0.03019 | | | 7.50 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 = 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 : 889624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889624 -515.37637 -515.37637 257.40972 49.897087 73.422175 648.9099 -515.37637 0 889700 -515.37752 -515.37752 -0.038653641 26.885083 -4.9279738 -22.07307 -515.37752 0 889800 -515.37755 -515.37755 -0.45386994 -1.3966196 -2.5616671 2.5966768 -515.37755 0 889900 -515.37755 -515.37755 0.83679799 -0.043366826 1.7198086 0.83395223 -515.37755 0 890000 -515.37755 -515.37755 1.4764908 2.4499281 0.94633 1.0332142 -515.37755 0 890100 -515.37755 -515.37755 -0.0039805454 -0.020591825 -0.0046980812 0.01334827 -515.37755 0 890200 -515.37755 -515.37755 -0.00027627139 -0.00033250679 -0.0010736453 0.00057733794 -515.37755 0 890227 -515.37755 -515.37755 2.8548094e-05 0.00013508526 -3.9915147e-05 -9.525828e-06 -515.37755 0 Loop time of 0.509096 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.376372557 -515.377548788 -515.377548788 Force two-norm initial, final = 0.536166 1.18279e-07 Force max component initial, final = 0.514188 1.07061e-07 Final line search alpha, max atom move = 1 1.07061e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43392 | 0.43392 | 0.43392 | 0.0 | 85.23 Neigh | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.74 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 2.87 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.04086 | | | 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 = 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 : 890227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890227 -515.35909 -515.35909 137.01005 -93.151159 42.634634 461.54668 -515.35909 0 890300 -515.35959 -515.35959 6.2038936 -25.531356 36.010073 8.1329632 -515.35959 0 890400 -515.3596 -515.3596 -0.37869491 0.44391921 -1.2049729 -0.375031 -515.3596 0 890500 -515.3596 -515.3596 -0.15793846 -0.3219638 -0.1374069 -0.014444683 -515.3596 0 890536 -515.3596 -515.3596 -0.0025409345 -0.0045159623 0.0028443807 -0.005951222 -515.3596 0 Loop time of 0.281511 on 1 procs for 309 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 = -515.359091708 -515.359603792 -515.359603792 Force two-norm initial, final = 0.383228 1.06379e-05 Force max component initial, final = 0.365801 4.7164e-06 Final line search alpha, max atom move = 1 4.7164e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23091 | 0.23091 | 0.23091 | 0.0 | 82.02 Neigh | 0.019488 | 0.019488 | 0.019488 | 0.0 | 6.92 Comm | 0.0084882 | 0.0084882 | 0.0084882 | 0.0 | 3.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.10 Other | | 0.02231 | | | 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 = 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 : 890536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890536 -515.35289 -515.35289 124.26771 -10.265633 22.71727 360.3515 -515.35289 0 890600 -515.35312 -515.35312 -0.1261134 -0.45634137 -2.9058077 2.9838089 -515.35312 0 890700 -515.35313 -515.35313 -0.23346465 0.42527771 0.0078204456 -1.1334921 -515.35313 0 890800 -515.35313 -515.35313 0.04422764 0.030019963 0.52495281 -0.42228985 -515.35313 0 890900 -515.35313 -515.35313 0.0010375524 0.15635231 -0.069910286 -0.083329364 -515.35313 0 890939 -515.35313 -515.35313 -0.08001107 -0.091928406 -0.099904437 -0.048200367 -515.35313 0 Loop time of 0.353829 on 1 procs for 403 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 = -515.352886157 -515.353127401 -515.353127401 Force two-norm initial, final = 0.289799 0.000114823 Force max component initial, final = 0.285633 7.91997e-05 Final line search alpha, max atom move = 1 7.91997e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3004 | 0.3004 | 0.3004 | 0.0 | 84.90 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.76 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 2.91 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.11 Other | | 0.0294 | | | 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: 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 = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890939 -515.35839 -515.35839 111.53421 78.640904 3.2068261 252.75489 -515.35839 0 891000 -515.35847 -515.35847 -12.622306 -17.385226 -27.405726 6.9240333 -515.35847 0 891100 -515.35848 -515.35848 -0.52260406 -0.18933586 -1.7463584 0.36788209 -515.35848 0 891200 -515.35848 -515.35848 -0.3980564 -0.51201067 -0.31413363 -0.3680249 -515.35848 0 891234 -515.35848 -515.35848 0.16649447 0.18174085 0.1479805 0.16976204 -515.35848 0 Loop time of 0.266279 on 1 procs for 295 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 = -515.358390854 -515.358476873 -515.358476873 Force two-norm initial, final = 0.210952 0.000229686 Force max component initial, final = 0.200368 0.000144081 Final line search alpha, max atom move = 1 0.000144081 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22278 | 0.22278 | 0.22278 | 0.0 | 83.66 Neigh | 0.013 | 0.013 | 0.013 | 0.0 | 4.88 Comm | 0.0080287 | 0.0080287 | 0.0080287 | 0.0 | 3.02 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.10 Other | | 0.02214 | | | 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 = 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 : 891234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891234 -515.37525 -515.37525 92.415329 162.96182 -14.045659 128.32982 -515.37525 0 891300 -515.37531 -515.37531 8.0921711 4.0989845 16.160283 4.0172459 -515.37531 0 891400 -515.37531 -515.37531 -0.57036204 -0.93052493 -0.38261917 -0.39794204 -515.37531 0 891500 -515.37531 -515.37531 -0.0058761652 -0.0039789506 -0.0086783101 -0.0049712347 -515.37531 0 891544 -515.37531 -515.37531 -0.0058887004 0.0045038991 -0.0074889317 -0.014681069 -515.37531 0 Loop time of 0.290546 on 1 procs for 310 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 = -515.375251246 -515.375310814 -515.375310814 Force two-norm initial, final = 0.169905 1.41996e-05 Force max component initial, final = 0.129196 1.16393e-05 Final line search alpha, max atom move = 1 1.16393e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25847 | 0.25847 | 0.25847 | 0.0 | 88.96 Neigh | 0.0038095 | 0.0038095 | 0.0038095 | 0.0 | 1.31 Comm | 0.007133 | 0.007133 | 0.007133 | 0.0 | 2.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.09 Other | | 0.02081 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 891544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891544 -515.40314 -515.40314 -0.8314741 98.561013 -33.134797 -67.920638 -515.40314 0 891600 -515.40338 -515.40338 3.6087253 7.2315241 4.8009771 -1.2063254 -515.40338 0 891700 -515.40338 -515.40338 0.41151511 0.54065585 0.63045371 0.06343575 -515.40338 0 891800 -515.40338 -515.40338 0.19901747 0.22384528 -0.12285194 0.49605908 -515.40338 0 891900 -515.40338 -515.40338 -0.00065059273 0.030330049 -0.03186691 -0.00041491758 -515.40338 0 891978 -515.40338 -515.40338 2.2687184e-07 4.2939334e-06 3.9919192e-06 -7.605237e-06 -515.40338 0 Loop time of 0.353207 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403137017 -515.403384168 -515.403384168 Force two-norm initial, final = 0.129134 1.67874e-08 Force max component initial, final = 0.0781432 6.0298e-09 Final line search alpha, max atom move = 1 6.0298e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30939 | 0.30939 | 0.30939 | 0.0 | 87.59 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 1.12 Comm | 0.0098152 | 0.0098152 | 0.0098152 | 0.0 | 2.78 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.11 Other | | 0.0296 | | | 8.38 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: 19494 ave 19494 max 19494 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 = 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 : 891978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891978 -515.44489 -515.44489 -164.07909 -100.68158 -52.180753 -339.37493 -515.44489 0 892000 -515.44568 -515.44568 32.182361 17.367772 59.21894 19.960371 -515.44568 0 892100 -515.44577 -515.44577 -1.3503798 -0.72048255 0.32994327 -3.6606002 -515.44577 0 892200 -515.44577 -515.44577 0.99739901 1.2001582 0.70659393 1.0854449 -515.44577 0 892300 -515.44577 -515.44577 -0.0042568696 -0.025097315 -0.0049435774 0.017270284 -515.44577 0 892400 -515.44577 -515.44577 -3.0016393e-06 -1.2006908e-06 -7.600128e-07 -7.0442144e-06 -515.44577 0 892500 -515.44577 -515.44577 -1.6842375e-08 -7.2074282e-08 -4.5125276e-07 4.7279992e-07 -515.44577 0 892504 -515.44577 -515.44577 -2.0749686e-08 -4.2289317e-08 -1.2567888e-08 -7.3918545e-09 -515.44577 0 Loop time of 0.447758 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 = -515.444891464 -515.44577149 -515.44577149 Force two-norm initial, final = 0.315051 8.64291e-11 Force max component initial, final = 0.269062 3.35239e-11 Final line search alpha, max atom move = 1 3.35239e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 84.66 Neigh | 0.017759 | 0.017759 | 0.017759 | 0.0 | 3.97 Comm | 0.013239 | 0.013239 | 0.013239 | 0.0 | 2.96 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.03712 | | | 8.29 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 = 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 : 892504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892504 -515.50122 -515.50122 -194.93216 -3.2866793 -55.723542 -525.78626 -515.50122 0 892600 -515.50263 -515.50263 3.0871288 2.9918675 3.2473973 3.0221215 -515.50263 0 892700 -515.50263 -515.50263 0.90104368 1.0903556 2.2499816 -0.63720622 -515.50263 0 892800 -515.50263 -515.50263 0.012048245 -0.070903827 0.083295177 0.023753386 -515.50263 0 892900 -515.50263 -515.50263 0.0029664837 0.0029947218 -0.010430877 0.016335607 -515.50263 0 892931 -515.50263 -515.50263 -0.0026716613 0.0010863734 -0.0011809089 -0.0079204485 -515.50263 0 Loop time of 0.3947 on 1 procs for 427 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.501216199 -515.502633048 -515.502633048 Force two-norm initial, final = 0.450222 6.49369e-06 Force max component initial, final = 0.416785 6.27856e-06 Final line search alpha, max atom move = 1 6.27856e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32526 | 0.32526 | 0.32526 | 0.0 | 82.41 Neigh | 0.024038 | 0.024038 | 0.024038 | 0.0 | 6.09 Comm | 0.012162 | 0.012162 | 0.012162 | 0.0 | 3.08 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.11 Other | | 0.03273 | | | 8.29 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 = 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 : 892931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892931 -515.5672 -515.5672 -191.94894 138.95266 -59.985287 -654.81418 -515.5672 0 893000 -515.569 -515.569 20.87606 -4.8445704 33.427294 34.045457 -515.569 0 893100 -515.56901 -515.56901 -0.98570941 -1.7862951 -1.5554382 0.38460513 -515.56901 0 893200 -515.56901 -515.56901 -0.068672182 -0.66956505 -0.16401733 0.62756583 -515.56901 0 893300 -515.56901 -515.56901 -0.0080547114 -0.01126776 -0.046452851 0.033556477 -515.56901 0 893400 -515.56901 -515.56901 -6.4427631e-06 -8.5984503e-06 -5.2921686e-06 -5.4376703e-06 -515.56901 0 893406 -515.56901 -515.56901 7.3340661e-09 -1.2527079e-06 -1.8840087e-06 3.1587188e-06 -515.56901 0 Loop time of 0.417298 on 1 procs for 475 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 = -515.567204899 -515.569013915 -515.569013915 Force two-norm initial, final = 0.5615 1.07127e-08 Force max component initial, final = 0.518965 2.83569e-09 Final line search alpha, max atom move = 1 2.83569e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34765 | 0.34765 | 0.34765 | 0.0 | 83.31 Neigh | 0.023077 | 0.023077 | 0.023077 | 0.0 | 5.53 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.00 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.11 Other | | 0.0335 | | | 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: 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 = 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 : 893406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893406 -515.63926 -515.63926 -269.39839 60.514825 -101.03815 -767.67185 -515.63926 0 893500 -515.64153 -515.64153 -23.387842 -6.6388728 -62.750473 -0.77418141 -515.64153 0 893600 -515.64155 -515.64155 -3.1378872 2.3118154 -5.7669754 -5.9585016 -515.64155 0 893700 -515.64155 -515.64155 0.17957726 -0.13144758 0.69590641 -0.025727053 -515.64155 0 893797 -515.64155 -515.64155 0.000614689 0.0018006613 0.0018629075 -0.0018195018 -515.64155 0 Loop time of 0.344011 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639258685 -515.641554104 -515.641554104 Force two-norm initial, final = 0.645502 4.97268e-06 Force max component initial, final = 0.608289 1.47578e-06 Final line search alpha, max atom move = 1 1.47578e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27963 | 0.27963 | 0.27963 | 0.0 | 81.28 Neigh | 0.026732 | 0.026732 | 0.026732 | 0.0 | 7.77 Comm | 0.010709 | 0.010709 | 0.010709 | 0.0 | 3.11 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.10 Other | | 0.02654 | | | 7.71 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 893797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893797 -515.71384 -515.71384 -237.30224 123.81798 -111.77141 -723.9533 -515.71384 0 893800 -515.71416 -515.71416 195.95153 -561.0027 298.68078 850.1765 -515.71416 0 893900 -515.71587 -515.71587 -0.46634765 -0.0091426177 0.42495051 -1.8148508 -515.71587 0 894000 -515.71587 -515.71587 0.084533596 0.56206718 -0.52967238 0.22120598 -515.71587 0 894100 -515.71587 -515.71587 0.065275835 0.04980935 -0.40120253 0.54722068 -515.71587 0 894200 -515.71587 -515.71587 0.29595299 0.13988237 0.31676728 0.43120931 -515.71587 0 894300 -515.71587 -515.71587 0.2268043 0.40695248 0.17014224 0.10331817 -515.71587 0 894400 -515.71587 -515.71587 0.14863889 0.074017773 0.17704103 0.19485787 -515.71587 0 894500 -515.71587 -515.71587 0.098801916 0.066284114 0.80080472 -0.57068309 -515.71587 0 894600 -515.71587 -515.71587 -0.094957195 -0.11062356 0.12521582 -0.29946384 -515.71587 0 894700 -515.71587 -515.71587 -0.020042874 -0.0091061302 0.042012575 -0.093035068 -515.71587 0 894800 -515.71587 -515.71587 -0.044519613 -0.077297208 -0.070564499 0.014302869 -515.71587 0 894900 -515.71587 -515.71587 0.00086153169 -0.01062884 -0.017484435 0.030697871 -515.71587 0 895000 -515.71587 -515.71587 7.200365e-05 7.6876673e-05 5.7950152e-05 8.1184125e-05 -515.71587 0 895004 -515.71587 -515.71587 0.0001330099 0.00013123836 0.00013530895 0.00013248239 -515.71587 0 Loop time of 1.04009 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713841473 -515.715869996 -515.715869996 Force two-norm initial, final = 0.616243 1.83042e-07 Force max component initial, final = 0.573501 1.07169e-07 Final line search alpha, max atom move = 1 1.07169e-07 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89975 | 0.89975 | 0.89975 | 0.0 | 86.51 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 1.86 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 2.86 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.11 Other | | 0.08989 | | | 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: 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 : 895004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895004 -515.7811 -515.7811 -156.38302 224.75803 -124.35769 -569.54941 -515.7811 0 895100 -515.78238 -515.78238 -8.5074818 3.7003645 -11.556319 -17.666491 -515.78238 0 895200 -515.7824 -515.7824 0.57553965 0.12782059 0.15997074 1.4388276 -515.7824 0 895300 -515.7824 -515.7824 1.0662511 1.7092437 0.8165979 0.67291173 -515.7824 0 895400 -515.7824 -515.7824 -0.016623172 -0.18575965 0.30879706 -0.17290692 -515.7824 0 895478 -515.7824 -515.7824 -0.0072838431 0.0075139185 0.014128218 -0.043493666 -515.7824 0 Loop time of 0.402477 on 1 procs for 474 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781100008 -515.782396039 -515.782396039 Force two-norm initial, final = 0.516258 3.73453e-05 Force max component initial, final = 0.451084 3.44502e-05 Final line search alpha, max atom move = 1 3.44502e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33336 | 0.33336 | 0.33336 | 0.0 | 82.83 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 5.99 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 3.05 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.10 Other | | 0.0323 | | | 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 = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895478 -515.8298 -515.8298 -154.95786 187.96381 -173.76011 -479.07727 -515.8298 0 895500 -515.83045 -515.83045 7.7366935 5.3126006 22.374008 -4.4765284 -515.83045 0 895600 -515.8306 -515.8306 -8.5315005 -16.680555 -7.3913042 -1.5226426 -515.8306 0 895700 -515.83061 -515.83061 -0.051129291 -0.40953597 -0.45990759 0.71605569 -515.83061 0 895800 -515.83061 -515.83061 0.019435653 0.30328856 -0.0028600486 -0.24212156 -515.83061 0 895855 -515.83061 -515.83061 0.001842389 -0.0010341437 -0.0015903889 0.0081516996 -515.83061 0 Loop time of 0.335511 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.829797067 -515.830608262 -515.830608262 Force two-norm initial, final = 0.443452 1.28299e-05 Force max component initial, final = 0.379372 6.45563e-06 Final line search alpha, max atom move = 1 6.45563e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26899 | 0.26899 | 0.26899 | 0.0 | 80.17 Neigh | 0.02951 | 0.02951 | 0.02951 | 0.0 | 8.80 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 3.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.10 Other | | 0.02604 | | | 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: 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 = 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 : 895855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895855 -515.8524 -515.8524 -174.30928 93.329531 -180.64657 -435.6108 -515.8524 0 895900 -515.85281 -515.85281 60.169995 -2.9067869 111.92252 71.494248 -515.85281 0 896000 -515.85288 -515.85288 -6.7714357 -7.2907612 -4.1755103 -8.8480357 -515.85288 0 896100 -515.85288 -515.85288 -0.49536983 -0.86464637 -0.011689666 -0.60977345 -515.85288 0 896200 -515.85288 -515.85288 -0.14621515 -0.38127629 -0.15115976 0.093790611 -515.85288 0 896300 -515.85288 -515.85288 0.030970092 0.069397536 0.012037795 0.011474947 -515.85288 0 896307 -515.85288 -515.85288 -0.091829098 -0.078254573 -0.086520004 -0.11071272 -515.85288 0 Loop time of 0.390218 on 1 procs for 452 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 = -515.852404543 -515.852879273 -515.852879273 Force two-norm initial, final = 0.385551 0.000129013 Force max component initial, final = 0.344901 8.76615e-05 Final line search alpha, max atom move = 1 8.76615e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31989 | 0.31989 | 0.31989 | 0.0 | 81.98 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 6.75 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.14 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.11 Other | | 0.03123 | | | 8.00 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 = 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 : 896307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896307 -515.84464 -515.84464 -113.0693 24.765738 -135.53274 -228.44089 -515.84464 0 896400 -515.84472 -515.84472 -7.3496512 15.167148 -21.333149 -15.882953 -515.84472 0 896500 -515.84473 -515.84473 -0.068185073 0.0040790291 -0.064892538 -0.14374171 -515.84473 0 896600 -515.84473 -515.84473 -0.0010246176 0.0061133687 -0.0065437079 -0.0026435137 -515.84473 0 896700 -515.84473 -515.84473 8.9837767e-06 -4.7164117e-05 6.1092127e-05 1.302332e-05 -515.84473 0 896704 -515.84473 -515.84473 1.7008794e-05 -1.1741551e-05 1.2989588e-05 4.9778346e-05 -515.84473 0 Loop time of 0.331856 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844640812 -515.844725674 -515.844725674 Force two-norm initial, final = 0.213063 4.22423e-08 Force max component initial, final = 0.18084 3.94061e-08 Final line search alpha, max atom move = 1 3.94061e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2844 | 0.2844 | 0.2844 | 0.0 | 85.70 Neigh | 0.009558 | 0.009558 | 0.009558 | 0.0 | 2.88 Comm | 0.009697 | 0.009697 | 0.009697 | 0.0 | 2.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.11 Other | | 0.02778 | | | 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: 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 = 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 : 896704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896704 -515.80438 -515.80438 3.7972016 -31.398162 -70.27833 113.0681 -515.80438 0 896800 -515.80472 -515.80472 -0.35394111 -0.11181035 -0.97201317 0.022000203 -515.80472 0 896900 -515.80472 -515.80472 -0.55336024 -0.035387463 -0.35136894 -1.2733243 -515.80472 0 896965 -515.80472 -515.80472 0.010631087 0.015703205 0.011973089 0.0042169681 -515.80472 0 Loop time of 0.249813 on 1 procs for 261 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804378153 -515.80472468 -515.80472468 Force two-norm initial, final = 0.146691 2.33108e-05 Force max component initial, final = 0.0894998 1.24308e-05 Final line search alpha, max atom move = 1 1.24308e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21076 | 0.21076 | 0.21076 | 0.0 | 84.37 Neigh | 0.0089817 | 0.0089817 | 0.0089817 | 0.0 | 3.60 Comm | 0.007504 | 0.007504 | 0.007504 | 0.0 | 3.00 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.12 Other | | 0.02222 | | | 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: 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 = 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 : 896965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896965 -515.73456 -515.73456 128.2684 -74.633384 -3.9806265 463.41922 -515.73456 0 897000 -515.73593 -515.73593 30.6202 -26.013316 11.737217 106.1367 -515.73593 0 897100 -515.73604 -515.73604 1.7921445 2.214075 3.6174839 -0.45512556 -515.73604 0 897200 -515.73605 -515.73605 0.39263433 0.60823121 0.22529022 0.34438157 -515.73605 0 897300 -515.73605 -515.73605 0.14849093 0.003779015 0.34447969 0.09721409 -515.73605 0 897400 -515.73605 -515.73605 0.050106197 0.041348934 0.060760998 0.048208659 -515.73605 0 897448 -515.73605 -515.73605 -0.017316889 -0.019011748 -0.011904515 -0.021034402 -515.73605 0 Loop time of 0.500354 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 = -515.734560107 -515.736046492 -515.736046492 Force two-norm initial, final = 0.411786 2.46243e-05 Force max component initial, final = 0.366837 1.66496e-05 Final line search alpha, max atom move = 1 1.66496e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40601 | 0.40601 | 0.40601 | 0.0 | 81.14 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 6.99 Comm | 0.015617 | 0.015617 | 0.015617 | 0.0 | 3.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04314 | | | 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: 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 = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897448 -515.64321 -515.64321 252.36306 -68.505525 66.480288 759.11443 -515.64321 0 897500 -515.64606 -515.64606 12.161771 25.263184 3.2569572 7.9651726 -515.64606 0 897600 -515.64617 -515.64617 2.9262928 4.059578 1.5342695 3.185031 -515.64617 0 897700 -515.64617 -515.64617 0.2984276 0.37283667 0.27681583 0.24563029 -515.64617 0 897800 -515.64617 -515.64617 0.035403313 0.23055113 -0.18904105 0.064699863 -515.64617 0 897900 -515.64617 -515.64617 -0.082962858 -0.10005681 -0.088229245 -0.06060252 -515.64617 0 898000 -515.64617 -515.64617 -0.09635355 -0.044078378 -0.09139431 -0.15358796 -515.64617 0 898100 -515.64617 -515.64617 -0.061809107 -0.06122569 -0.090616286 -0.033585344 -515.64617 0 898112 -515.64617 -515.64617 -0.083876343 0.0034887789 -0.13689428 -0.11822352 -515.64617 0 Loop time of 0.676535 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643212619 -515.646169238 -515.646169238 Force two-norm initial, final = 0.65294 0.000150153 Force max component initial, final = 0.601014 0.000108408 Final line search alpha, max atom move = 1 0.000108408 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5586 | 0.5586 | 0.5586 | 0.0 | 82.57 Neigh | 0.0367 | 0.0367 | 0.0367 | 0.0 | 5.42 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 3.10 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.11 Other | | 0.05936 | | | 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 = 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 : 898112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898112 -515.54063 -515.54063 362.24348 -10.621963 132.75862 964.5938 -515.54063 0 898200 -515.54474 -515.54474 -13.993079 -12.055151 -10.580042 -19.344043 -515.54474 0 898300 -515.5448 -515.5448 0.098596227 -12.046613 11.278635 1.063766 -515.5448 0 898400 -515.5448 -515.5448 0.89640516 -2.0768657 2.9709851 1.7950961 -515.5448 0 898500 -515.5448 -515.5448 0.30097373 -0.44694561 0.86436593 0.48550087 -515.5448 0 898593 -515.5448 -515.5448 0.00053864187 0.0017041438 -0.0027759803 0.0026877621 -515.5448 0 Loop time of 0.511142 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540632935 -515.54480346 -515.54480346 Force two-norm initial, final = 0.823688 1.04318e-05 Force max component initial, final = 0.763897 2.87837e-06 Final line search alpha, max atom move = 1 2.87837e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40657 | 0.40657 | 0.40657 | 0.0 | 79.54 Neigh | 0.043435 | 0.043435 | 0.043435 | 0.0 | 8.50 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 3.20 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.04418 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 898593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898593 -515.43596 -515.43596 374.50256 -35.407875 137.28432 1021.6312 -515.43596 0 898600 -515.43898 -515.43898 -32.464156 -64.074475 -126.70824 93.390241 -515.43898 0 898700 -515.44042 -515.44042 -3.6181285 6.6906409 -2.2120942 -15.332932 -515.44042 0 898800 -515.44043 -515.44043 -0.32476665 -2.9282568 4.9597417 -3.0057849 -515.44043 0 898900 -515.44043 -515.44043 0.53163754 0.61814965 0.46597927 0.5107837 -515.44043 0 899000 -515.44043 -515.44043 0.019090685 0.021296945 0.016970557 0.019004553 -515.44043 0 899016 -515.44043 -515.44043 0.0002669751 0.00017870198 0.0009496294 -0.00032740608 -515.44043 0 Loop time of 0.461886 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435956358 -515.44042818 -515.44042818 Force two-norm initial, final = 0.871267 2.5229e-06 Force max component initial, final = 0.809336 7.52521e-07 Final line search alpha, max atom move = 1 7.52521e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3732 | 0.3732 | 0.3732 | 0.0 | 80.80 Neigh | 0.033568 | 0.033568 | 0.033568 | 0.0 | 7.27 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 3.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.10 Other | | 0.03995 | | | 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 = 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 : 899016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899016 -515.48229 -515.48229 -202.15854 -78.859838 75.068611 -602.68439 -515.48229 0 899100 -515.48347 -515.48347 22.316849 -41.432232 55.355555 53.027226 -515.48347 0 899200 -515.48349 -515.48349 -0.99907096 -0.85485297 -1.0901553 -1.0522046 -515.48349 0 899300 -515.48349 -515.48349 0.05140268 0.41682536 -0.3895596 0.12694228 -515.48349 0 899400 -515.48349 -515.48349 0.0025653165 0.0086523367 -0.0040029675 0.0030465802 -515.48349 0 899500 -515.48349 -515.48349 -1.2396373e-06 2.6256953e-06 -8.722991e-06 2.378384e-06 -515.48349 0 899600 -515.48349 -515.48349 3.2905731e-08 1.4541032e-07 7.7342628e-08 -1.2403576e-07 -515.48349 0 899601 -515.48349 -515.48349 -1.4272349e-08 -1.0911152e-08 -1.6498949e-08 -1.5406945e-08 -515.48349 0 Loop time of 0.630843 on 1 procs for 585 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 = -515.482294581 -515.483488697 -515.483488697 Force two-norm initial, final = 0.503854 3.61754e-11 Force max component initial, final = 0.477605 1.30716e-11 Final line search alpha, max atom move = 1 1.30716e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50324 | 0.50324 | 0.50324 | 0.0 | 79.77 Neigh | 0.043757 | 0.043757 | 0.043757 | 0.0 | 6.94 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.37 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.06184 | | | 9.80 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 = 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 : 899601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899601 -515.37954 -515.37954 322.36387 -151.30992 127.89688 990.50464 -515.37954 0 899700 -515.38344 -515.38344 -3.1657366 -23.078423 -14.749868 28.331081 -515.38344 0 899800 -515.38346 -515.38346 -3.3690401 0.54429605 -8.3441531 -2.3072634 -515.38346 0 899900 -515.38346 -515.38346 -0.47356173 0.86498862 -1.3493574 -0.93631639 -515.38346 0 900000 -515.38346 -515.38346 -0.0067965648 0.058275774 -0.021736575 -0.056928893 -515.38346 0 900099 -515.38346 -515.38346 -0.0072237366 -0.016575307 -0.011006725 0.0059108231 -515.38346 0 Loop time of 0.534852 on 1 procs for 498 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 = -515.379537696 -515.3834635 -515.3834635 Force two-norm initial, final = 0.847972 1.65545e-05 Force max component initial, final = 0.784791 1.31382e-05 Final line search alpha, max atom move = 1 1.31382e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 82.67 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 5.27 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 3.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.04749 | | | 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 = 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 : 900099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900099 -515.28332 -515.28332 256.64457 -209.653 53.210082 926.37664 -515.28332 0 900100 -515.28347 -515.28347 -258.41183 -308.28519 -245.77081 -221.1795 -515.28347 0 900200 -515.28672 -515.28672 -1.1099977 -10.709953 -3.0737727 10.453733 -515.28672 0 900300 -515.28674 -515.28674 5.9369039 5.9723105 5.2126632 6.6257381 -515.28674 0 900400 -515.28674 -515.28674 -0.058378124 0.18303776 -0.28949421 -0.068677924 -515.28674 0 900500 -515.28674 -515.28674 -0.00077502341 0.023321029 -0.014223046 -0.011423053 -515.28674 0 900600 -515.28674 -515.28674 -2.2707604e-06 4.9056476e-05 -1.3284772e-05 -4.2583985e-05 -515.28674 0 900668 -515.28674 -515.28674 -1.7138638e-06 -1.0187912e-06 -1.5391977e-06 -2.5836026e-06 -515.28674 0 Loop time of 0.595053 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.283320093 -515.286740645 -515.286740645 Force two-norm initial, final = 0.796645 2.61304e-09 Force max component initial, final = 0.734196 2.04743e-09 Final line search alpha, max atom move = 1 2.04743e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49073 | 0.49073 | 0.49073 | 0.0 | 82.47 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 5.45 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.08 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05281 | | | 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: 19518 ave 19518 max 19518 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 : 900668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900668 -515.1971 -515.1971 259.45664 -88.952518 -16.839813 884.16224 -515.1971 0 900700 -515.19984 -515.19984 81.689084 -77.240513 -61.007514 383.31528 -515.19984 0 900800 -515.20014 -515.20014 2.8006203 -5.5835049 16.170964 -2.1855982 -515.20014 0 900900 -515.20014 -515.20014 0.46896095 2.414617 -0.56725364 -0.44048049 -515.20014 0 901000 -515.20014 -515.20014 0.040889275 0.076053053 0.037952983 0.0086617875 -515.20014 0 901100 -515.20014 -515.20014 0.0021395987 0.0038213549 5.9713748e-05 0.0025377275 -515.20014 0 901130 -515.20014 -515.20014 0.00030161993 -0.0032180717 0.0059627645 -0.001839833 -515.20014 0 Loop time of 0.52793 on 1 procs for 462 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 = -515.197099333 -515.200140776 -515.200140776 Force two-norm initial, final = 0.74264 5.62884e-06 Force max component initial, final = 0.700927 4.72854e-06 Final line search alpha, max atom move = 1 4.72854e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41751 | 0.41751 | 0.41751 | 0.0 | 79.09 Neigh | 0.047821 | 0.047821 | 0.047821 | 0.0 | 9.06 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04515 | | | 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: 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 = 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 : 901130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901130 -515.12836 -515.12836 285.54734 93.838952 -62.737702 825.54076 -515.12836 0 901200 -515.13091 -515.13091 -7.0419039 13.597135 -16.519753 -18.203094 -515.13091 0 901300 -515.13094 -515.13094 -10.262948 -8.3590112 -11.321757 -11.108077 -515.13094 0 901400 -515.13094 -515.13094 -1.3576029 1.0132387 -2.8076443 -2.2784032 -515.13094 0 901500 -515.13094 -515.13094 -0.2506957 0.48341919 -1.1300745 -0.10543178 -515.13094 0 901600 -515.13094 -515.13094 -0.37097138 -0.33189718 -0.60630761 -0.17470934 -515.13094 0 901700 -515.13094 -515.13094 -0.064988187 -0.15096162 -0.043878277 -0.00012466524 -515.13094 0 901739 -515.13094 -515.13094 0.021985323 0.015406733 0.042181211 0.0083680256 -515.13094 0 Loop time of 0.618586 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 = -515.128362364 -515.130941268 -515.130941268 Force two-norm initial, final = 0.69224 6.83864e-05 Force max component initial, final = 0.654642 3.34621e-05 Final line search alpha, max atom move = 1 3.34621e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51312 | 0.51312 | 0.51312 | 0.0 | 82.95 Neigh | 0.031375 | 0.031375 | 0.031375 | 0.0 | 5.07 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 3.04 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.0545 | | | 8.81 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 : 901739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901739 -515.08132 -515.08132 256.76667 135.41407 -73.288012 708.17394 -515.08132 0 901800 -515.08306 -515.08306 5.6775388 0.47231075 4.7457066 11.814599 -515.08306 0 901900 -515.08309 -515.08309 4.0355074 2.4310521 7.473669 2.201801 -515.08309 0 902000 -515.0831 -515.0831 3.3082494 4.9023037 3.8024244 1.2200201 -515.0831 0 902100 -515.0831 -515.0831 -0.54604818 2.6405141 -10.817617 6.5389587 -515.0831 0 902200 -515.0831 -515.0831 -0.034617506 -0.23721778 0.13708781 -0.0037225436 -515.0831 0 902226 -515.0831 -515.0831 -0.0050529342 -0.029470858 -0.0059223693 0.020234425 -515.0831 0 Loop time of 0.800231 on 1 procs for 487 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 = -515.081317411 -515.083100397 -515.083100397 Force two-norm initial, final = 0.597409 5.81921e-05 Force max component initial, final = 0.561747 2.33824e-05 Final line search alpha, max atom move = 1 2.33824e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.661 | 0.661 | 0.661 | 0.0 | 82.60 Neigh | 0.029791 | 0.029791 | 0.029791 | 0.0 | 3.72 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 2.06 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.09225 | | | 11.53 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 = 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 : 902226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902226 -515.0527 -515.0527 119.24746 -89.941918 -63.190938 510.87523 -515.0527 0 902300 -515.05348 -515.05348 -16.255449 -17.236053 -12.636326 -18.89397 -515.05348 0 902400 -515.05351 -515.05351 -0.96724575 -0.61953936 -1.2678375 -1.0143604 -515.05351 0 902500 -515.05351 -515.05351 0.23112347 -0.027262581 0.10472641 0.61590658 -515.05351 0 902600 -515.05351 -515.05351 -3.2869752e-05 -0.0023709696 -0.0011940968 0.0034664572 -515.05351 0 902633 -515.05351 -515.05351 2.1146741e-06 1.9483829e-05 -2.0895841e-05 7.7560342e-06 -515.05351 0 Loop time of 0.411554 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052702015 -515.053506956 -515.053506956 Force two-norm initial, final = 0.426359 2.23123e-07 Force max component initial, final = 0.405357 4.66046e-08 Final line search alpha, max atom move = 1 4.66046e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33525 | 0.33525 | 0.33525 | 0.0 | 81.46 Neigh | 0.02864 | 0.02864 | 0.02864 | 0.0 | 6.96 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 3.07 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.11 Other | | 0.03451 | | | 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: 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 : 902633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902633 -515.03874 -515.03874 101.19246 -55.241719 -34.892641 393.71173 -515.03874 0 902700 -515.03911 -515.03911 -15.443153 0.37179172 -49.711203 3.0099532 -515.03911 0 902800 -515.03913 -515.03913 8.7464792 13.018167 5.2047749 8.0164956 -515.03913 0 902900 -515.03913 -515.03913 -0.79482684 -0.59891616 -1.3684443 -0.41712009 -515.03913 0 903000 -515.03913 -515.03913 0.59272223 0.46970708 1.4488357 -0.14037606 -515.03913 0 903100 -515.03913 -515.03913 -0.09605608 -0.12955273 -0.035820516 -0.122795 -515.03913 0 903188 -515.03913 -515.03913 -0.013577668 -0.017897179 -0.012623043 -0.010212781 -515.03913 0 Loop time of 0.750769 on 1 procs for 555 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 = -515.038740135 -515.039127145 -515.039127145 Force two-norm initial, final = 0.322115 1.9214e-05 Force max component initial, final = 0.312444 1.42051e-05 Final line search alpha, max atom move = 1 1.42051e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61558 | 0.61558 | 0.61558 | 0.0 | 81.99 Neigh | 0.054327 | 0.054327 | 0.054327 | 0.0 | 7.24 Comm | 0.020514 | 0.020514 | 0.020514 | 0.0 | 2.73 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.08 Other | | 0.05963 | | | 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 = 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 : 903188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903188 -515.03982 -515.03982 104.63686 39.012991 0.46336513 274.43424 -515.03982 0 903200 -515.0399 -515.0399 -2.2274845 -38.870097 44.015797 -11.828153 -515.0399 0 903300 -515.03995 -515.03995 11.068709 12.835032 16.494244 3.8768517 -515.03995 0 903400 -515.03996 -515.03996 -6.4335366 -2.7010807 -7.3189569 -9.2805722 -515.03996 0 903500 -515.03996 -515.03996 -0.35506041 0.042948113 -0.37173566 -0.73639369 -515.03996 0 903600 -515.03996 -515.03996 -0.21118103 -0.18041004 0.098348132 -0.55148118 -515.03996 0 903614 -515.03996 -515.03996 0.044057078 0.055340129 0.03805376 0.038777347 -515.03996 0 Loop time of 0.530392 on 1 procs for 426 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 = -515.039821726 -515.03995608 -515.03995608 Force two-norm initial, final = 0.221511 6.86266e-05 Force max component initial, final = 0.217815 4.3927e-05 Final line search alpha, max atom move = 1 4.3927e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41572 | 0.41572 | 0.41572 | 0.0 | 78.38 Neigh | 0.050904 | 0.050904 | 0.050904 | 0.0 | 9.60 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 4.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.08 Other | | 0.04173 | | | 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 = 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 : 903614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903614 -515.05564 -515.05564 92.207823 126.57523 36.149678 113.89856 -515.05564 0 903700 -515.05567 -515.05567 3.2344572 1.9692699 0.68750786 7.0465938 -515.05567 0 903800 -515.05567 -515.05567 1.2230727 -0.18686833 2.1324066 1.7236798 -515.05567 0 903900 -515.05567 -515.05567 1.6093279 2.4957953 1.3437149 0.98847358 -515.05567 0 904000 -515.05567 -515.05567 -0.036060205 0.081721277 0.046529832 -0.23643172 -515.05567 0 904100 -515.05567 -515.05567 0.02518617 0.024761349 0.015638713 0.035158449 -515.05567 0 904200 -515.05567 -515.05567 0.0017412076 -0.00061882305 0.0014006323 0.0044418135 -515.05567 0 904300 -515.05567 -515.05567 1.3841771e-05 3.1460111e-06 -2.5440975e-05 6.3820278e-05 -515.05567 0 904361 -515.05567 -515.05567 4.9606908e-08 1.3576573e-06 -7.0801052e-07 -5.0082606e-07 -515.05567 0 Loop time of 0.76485 on 1 procs for 747 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 = -515.055638456 -515.05566792 -515.05566792 Force two-norm initial, final = 0.1406 6.0135e-09 Force max component initial, final = 0.100471 1.87953e-09 Final line search alpha, max atom move = 1 1.87953e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67427 | 0.67427 | 0.67427 | 0.0 | 88.16 Neigh | 0.0031385 | 0.0031385 | 0.0031385 | 0.0 | 0.41 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 2.66 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.11 Other | | 0.06614 | | | 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 = 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 : 904361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904361 -515.08536 -515.08536 44.565776 177.73562 64.29285 -108.33114 -515.08536 0 904400 -515.08553 -515.08553 -12.781756 10.627608 -22.60374 -26.369138 -515.08553 0 904500 -515.08554 -515.08554 3.0491074 4.7837691 3.0563948 1.3071584 -515.08554 0 904600 -515.08554 -515.08554 -0.23054292 0.71110018 -0.88027572 -0.52245321 -515.08554 0 904700 -515.08554 -515.08554 -0.12767791 0.24654888 -0.34111039 -0.28847221 -515.08554 0 904800 -515.08554 -515.08554 0.0076552639 0.018577322 0.0068012653 -0.0024127954 -515.08554 0 904879 -515.08554 -515.08554 -0.00082855575 -0.00042021359 -9.248361e-05 -0.00197297 -515.08554 0 Loop time of 0.484005 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085357079 -515.085539491 -515.085539491 Force two-norm initial, final = 0.184354 4.07551e-06 Force max component initial, final = 0.141089 1.56625e-06 Final line search alpha, max atom move = 1 1.56625e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 86.47 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 2.08 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 2.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.04123 | | | 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 = 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 : 904879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904879 -515.13004 -515.13004 -138.70593 -34.785643 69.248914 -450.58106 -515.13004 0 904900 -515.13091 -515.13091 -19.564188 -24.580365 18.250997 -52.363196 -515.13091 0 905000 -515.13105 -515.13105 -2.4922074 1.4734578 -4.2304071 -4.7196728 -515.13105 0 905100 -515.13105 -515.13105 -2.3149575 -4.2871895 -0.19746958 -2.4602135 -515.13105 0 905200 -515.13105 -515.13105 -0.011838318 -0.26600375 -0.14900393 0.37949272 -515.13105 0 905300 -515.13105 -515.13105 0.12623677 0.16719239 -0.078470194 0.2899881 -515.13105 0 905359 -515.13105 -515.13105 -0.0001796972 0.0021284982 -4.1320017e-05 -0.0026262698 -515.13105 0 Loop time of 0.443765 on 1 procs for 480 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 = -515.130042292 -515.131048369 -515.131048369 Force two-norm initial, final = 0.384608 5.45382e-06 Force max component initial, final = 0.357671 2.08477e-06 Final line search alpha, max atom move = 1 2.08477e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36668 | 0.36668 | 0.36668 | 0.0 | 82.63 Neigh | 0.026813 | 0.026813 | 0.026813 | 0.0 | 6.04 Comm | 0.013374 | 0.013374 | 0.013374 | 0.0 | 3.01 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Other | | 0.03628 | | | 8.18 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 = 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 : 905359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905359 -515.19386 -515.19386 -285.21355 -145.08379 42.701915 -753.25877 -515.19386 0 905400 -515.196 -515.196 22.771683 37.840405 34.965411 -4.4907665 -515.196 0 905500 -515.19616 -515.19616 -1.7050665 -3.4634713 -2.7312981 1.0795698 -515.19616 0 905600 -515.19617 -515.19617 3.4479389 4.0554119 1.7469076 4.5414971 -515.19617 0 905700 -515.19617 -515.19617 -0.80159642 -1.9537712 -1.7882732 1.3372552 -515.19617 0 905800 -515.19617 -515.19617 0.00035293131 0.027124638 -5.4438955e-06 -0.0260604 -515.19617 0 905900 -515.19617 -515.19617 -0.00043813585 -0.00033628447 -0.00045778744 -0.00052033563 -515.19617 0 905973 -515.19617 -515.19617 4.9441878e-08 1.8398962e-06 -1.289872e-06 -4.0169862e-07 -515.19617 0 Loop time of 0.629448 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193856599 -515.196166427 -515.196166427 Force two-norm initial, final = 0.637237 2.73711e-09 Force max component initial, final = 0.597827 1.45987e-09 Final line search alpha, max atom move = 1 1.45987e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52587 | 0.52587 | 0.52587 | 0.0 | 83.54 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 4.63 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 3.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.05477 | | | 8.70 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 = 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 : 905973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905973 -515.27556 -515.27556 -323.23282 -21.8292 -16.401386 -931.46788 -515.27556 0 906000 -515.27845 -515.27845 -58.983295 -32.410258 -62.99732 -81.542308 -515.27845 0 906100 -515.27886 -515.27886 -13.841612 -39.304149 39.22047 -41.441156 -515.27886 0 906200 -515.27887 -515.27887 -1.6081152 -2.0759109 -0.32152041 -2.4269142 -515.27887 0 906300 -515.27887 -515.27887 0.603743 1.7995467 -1.2485551 1.2602374 -515.27887 0 906377 -515.27887 -515.27887 0.0060367453 0.027121826 0.0029797575 -0.011991348 -515.27887 0 Loop time of 0.41518 on 1 procs for 404 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.27555625 -515.278873994 -515.278873994 Force two-norm initial, final = 0.77159 3.29366e-05 Force max component initial, final = 0.739035 2.15107e-05 Final line search alpha, max atom move = 1 2.15107e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 78.64 Neigh | 0.041544 | 0.041544 | 0.041544 | 0.0 | 10.01 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 3.22 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03328 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 906377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906377 -515.36886 -515.36886 -336.4698 103.07004 -79.307143 -1033.1723 -515.36886 0 906400 -515.37241 -515.37241 -21.949529 -26.391603 -32.786012 -6.6709712 -515.37241 0 906500 -515.3729 -515.3729 -3.5258793 -4.4692971 -0.89195861 -5.2163821 -515.3729 0 906600 -515.37291 -515.37291 -0.15877071 -0.97857068 -0.08969174 0.59195028 -515.37291 0 906700 -515.37291 -515.37291 0.019305035 0.10615967 -0.021422054 -0.026822508 -515.37291 0 906800 -515.37291 -515.37291 8.4222678e-05 0.0026587562 0.0013588862 -0.0037649744 -515.37291 0 906820 -515.37291 -515.37291 0.00012906562 0.0001234184 9.9454248e-05 0.00016432421 -515.37291 0 Loop time of 0.441952 on 1 procs for 443 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368863043 -515.372907493 -515.372907493 Force two-norm initial, final = 0.861517 2.39175e-07 Force max component initial, final = 0.819446 1.30344e-07 Final line search alpha, max atom move = 1 1.30344e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35927 | 0.35927 | 0.35927 | 0.0 | 81.29 Neigh | 0.031878 | 0.031878 | 0.031878 | 0.0 | 7.21 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 3.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.10 Other | | 0.03658 | | | 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 = 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 : 906820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906820 -515.46698 -515.46698 -351.90542 133.63082 -112.14209 -1077.205 -515.46698 0 906900 -515.47138 -515.47138 -39.344565 -54.820573 -48.498215 -14.714907 -515.47138 0 907000 -515.47146 -515.47146 1.7263812 0.63195557 2.6754652 1.8717228 -515.47146 0 907100 -515.47146 -515.47146 -0.20784318 -0.1090249 -0.44370943 -0.070795222 -515.47146 0 907200 -515.47146 -515.47146 -0.00026962198 0.0030240132 -0.0016592332 -0.002173646 -515.47146 0 907240 -515.47146 -515.47146 -0.019948689 -0.023890772 -0.019289542 -0.016665752 -515.47146 0 Loop time of 0.425982 on 1 procs for 420 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 = -515.466975339 -515.471458962 -515.471458962 Force two-norm initial, final = 0.903661 2.78623e-05 Force max component initial, final = 0.854068 1.89324e-05 Final line search alpha, max atom move = 1 1.89324e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34542 | 0.34542 | 0.34542 | 0.0 | 81.09 Neigh | 0.031414 | 0.031414 | 0.031414 | 0.0 | 7.37 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 3.10 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.10 Other | | 0.03544 | | | 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 = 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 : 907240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907240 -515.56635 -515.56635 -438.6702 -37.111347 -162.83102 -1116.0683 -515.56635 0 907300 -515.57109 -515.57109 35.827331 28.309476 62.546559 16.625958 -515.57109 0 907400 -515.57123 -515.57123 -0.58051111 -1.442032 -0.080317841 -0.21918353 -515.57123 0 907500 -515.57124 -515.57124 -1.4251355 -0.4987061 -2.6504212 -1.1262793 -515.57124 0 907600 -515.57124 -515.57124 -1.0814235 -2.866345 -0.8587322 0.48080667 -515.57124 0 907700 -515.57124 -515.57124 -0.055178361 -0.084957699 0.11784356 -0.19842094 -515.57124 0 907800 -515.57124 -515.57124 -0.12779341 -0.075448569 0.055650816 -0.36358248 -515.57124 0 907900 -515.57124 -515.57124 -0.0010720975 0.0034578288 -0.0032634779 -0.0034106434 -515.57124 0 908000 -515.57124 -515.57124 -0.0015147529 -0.0012805275 -0.0019675193 -0.001296212 -515.57124 0 908035 -515.57124 -515.57124 6.7395279e-06 -1.3839581e-05 7.2491382e-05 -3.8433218e-05 -515.57124 0 Loop time of 0.727416 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 = -515.566345752 -515.571236408 -515.571236408 Force two-norm initial, final = 0.936745 6.61788e-08 Force max component initial, final = 0.88456 5.74333e-08 Final line search alpha, max atom move = 1 5.74333e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 84.16 Neigh | 0.033417 | 0.033417 | 0.033417 | 0.0 | 4.59 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 2.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.05955 | | | 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 = 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 : 908035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908035 -515.66311 -515.66311 -423.85036 -55.935389 -148.1389 -1067.4768 -515.66311 0 908100 -515.66752 -515.66752 77.331204 198.91655 39.914981 -6.8379168 -515.66752 0 908200 -515.6676 -515.6676 -2.0021983 4.2580575 -1.7986939 -8.4659584 -515.6676 0 908300 -515.6676 -515.6676 0.050335946 -2.6884294 0.56000306 2.2794342 -515.6676 0 908400 -515.6676 -515.6676 -0.0026961493 -0.00084330278 -0.00060100446 -0.0066441408 -515.6676 0 908420 -515.6676 -515.6676 -4.19296e-07 -6.1082357e-05 4.9811321e-05 1.0013147e-05 -515.6676 0 Loop time of 0.343859 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663106647 -515.66760229 -515.66760229 Force two-norm initial, final = 0.895514 1.59657e-07 Force max component initial, final = 0.845703 4.83683e-08 Final line search alpha, max atom move = 1 4.83683e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27767 | 0.27767 | 0.27767 | 0.0 | 80.75 Neigh | 0.029519 | 0.029519 | 0.029519 | 0.0 | 8.58 Comm | 0.010585 | 0.010585 | 0.010585 | 0.0 | 3.08 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.09 Other | | 0.02569 | | | 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: 19518 ave 19518 max 19518 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 : 908420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908420 -515.74941 -515.74941 -430.74427 -53.842861 -92.735583 -1145.6544 -515.74941 0 908500 -515.75376 -515.75376 -125.6805 -199.78428 -107.53669 -69.720529 -515.75376 0 908600 -515.7539 -515.7539 -6.3914398 -5.7267422 -9.6125732 -3.8350041 -515.7539 0 908700 -515.75391 -515.75391 -0.68576363 -1.2733715 -1.3750406 0.59112121 -515.75391 0 908800 -515.75391 -515.75391 0.13084088 -0.034616355 0.12776247 0.29937653 -515.75391 0 908900 -515.75391 -515.75391 -0.0046617566 -0.031482559 -0.043257875 0.060755165 -515.75391 0 908969 -515.75391 -515.75391 0.00046623383 -0.00012934566 0.00083621982 0.00069182733 -515.75391 0 Loop time of 0.518122 on 1 procs for 549 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 = -515.749408721 -515.753906167 -515.753906167 Force two-norm initial, final = 0.942956 1.28741e-06 Force max component initial, final = 0.907281 6.61942e-07 Final line search alpha, max atom move = 1 6.61942e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41926 | 0.41926 | 0.41926 | 0.0 | 80.92 Neigh | 0.041636 | 0.041636 | 0.041636 | 0.0 | 8.04 Comm | 0.016003 | 0.016003 | 0.016003 | 0.0 | 3.09 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04062 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908969 -515.81922 -515.81922 -367.78699 -47.770531 -14.922225 -1040.6682 -515.81922 0 909000 -515.82185 -515.82185 -21.432345 2.0436207 19.183859 -85.524514 -515.82185 0 909100 -515.8224 -515.8224 -2.0408228 -3.3087072 -0.4104123 -2.4033489 -515.8224 0 909200 -515.82241 -515.82241 -0.48653466 0.97227298 2.7731498 -5.2050267 -515.82241 0 909300 -515.82241 -515.82241 -2.7080899 -0.58157919 -3.0968931 -4.4457972 -515.82241 0 909400 -515.82241 -515.82241 0.05477974 0.19982212 0.12543751 -0.16092041 -515.82241 0 909500 -515.82241 -515.82241 0.0013891514 0.0070087606 -0.00547189 0.0026305835 -515.82241 0 909600 -515.82241 -515.82241 3.5466242e-05 1.7771414e-05 8.7982946e-06 7.9829017e-05 -515.82241 0 909689 -515.82241 -515.82241 -1.2597336e-09 -2.764207e-07 -9.9092227e-08 3.7173372e-07 -515.82241 0 Loop time of 0.646277 on 1 procs for 720 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819223194 -515.822405992 -515.822405992 Force two-norm initial, final = 0.847383 1.33871e-09 Force max component initial, final = 0.823779 3.47813e-10 Final line search alpha, max atom move = 1 3.47813e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53535 | 0.53535 | 0.53535 | 0.0 | 82.84 Neigh | 0.039203 | 0.039203 | 0.039203 | 0.0 | 6.07 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 2.99 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.05161 | | | 7.99 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: 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 = 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 : 909689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909689 -515.8618 -515.8618 -251.11626 -85.789163 43.782716 -711.34233 -515.8618 0 909700 -515.8626 -515.8626 -19.971826 -15.339522 -67.999511 23.423554 -515.8626 0 909800 -515.86303 -515.86303 9.4282331 13.304429 21.307544 -6.3272733 -515.86303 0 909900 -515.86304 -515.86304 0.068823851 0.54725535 -0.89437676 0.55359297 -515.86304 0 910000 -515.86304 -515.86304 -0.0035950839 0.011565308 -0.039649081 0.017298521 -515.86304 0 910023 -515.86304 -515.86304 -0.019012013 -0.052974495 -0.028423992 0.024362447 -515.86304 0 Loop time of 0.302247 on 1 procs for 334 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 = -515.861800731 -515.86303912 -515.86303912 Force two-norm initial, final = 0.580485 5.35168e-05 Force max component initial, final = 0.562905 4.19096e-05 Final line search alpha, max atom move = 1 4.19096e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24624 | 0.24624 | 0.24624 | 0.0 | 81.47 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 7.55 Comm | 0.0092134 | 0.0092134 | 0.0092134 | 0.0 | 3.05 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.10 Other | | 0.02361 | | | 7.81 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: 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 = 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 : 910023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910023 -515.869 -515.869 -105.74636 -142.23937 115.71552 -290.71524 -515.869 0 910100 -515.86915 -515.86915 -2.790418 -5.4476241 6.2915529 -9.2151827 -515.86915 0 910200 -515.86915 -515.86915 0.02524371 0.12979424 0.070534185 -0.1245973 -515.86915 0 910300 -515.86915 -515.86915 -0.19086389 -0.25067445 -0.20016956 -0.12174767 -515.86915 0 910400 -515.86915 -515.86915 -1.2287872e-05 -0.00016416518 -7.6158871e-05 0.00020346044 -515.86915 0 910500 -515.86915 -515.86915 -3.7047311e-05 -5.8931288e-05 -3.4608541e-05 -1.7602102e-05 -515.86915 0 910517 -515.86915 -515.86915 6.7826656e-08 -8.675005e-07 1.0333547e-06 3.7625772e-08 -515.86915 0 Loop time of 0.430744 on 1 procs for 494 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 = -515.869001034 -515.869151793 -515.869151793 Force two-norm initial, final = 0.273894 1.53573e-09 Force max component initial, final = 0.230003 8.17428e-10 Final line search alpha, max atom move = 1 8.17428e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36621 | 0.36621 | 0.36621 | 0.0 | 85.02 Neigh | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.82 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 2.97 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.03475 | | | 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: 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 = 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 : 910517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910517 -515.8396 -515.8396 30.516439 -206.53407 179.52883 118.55456 -515.8396 0 910600 -515.83976 -515.83976 -2.4239754 -3.5239157 -0.85968572 -2.8883249 -515.83976 0 910700 -515.83976 -515.83976 0.11435909 0.089314421 0.15060611 0.10315674 -515.83976 0 910795 -515.83976 -515.83976 -0.00011121559 -0.0011711176 0.0052197464 -0.0043822755 -515.83976 0 Loop time of 0.231579 on 1 procs for 278 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839604619 -515.839761885 -515.839761885 Force two-norm initial, final = 0.243937 5.53808e-06 Force max component initial, final = 0.163389 4.12909e-06 Final line search alpha, max atom move = 1 4.12909e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20252 | 0.20252 | 0.20252 | 0.0 | 87.45 Neigh | 0.0037594 | 0.0037594 | 0.0037594 | 0.0 | 1.62 Comm | 0.0063648 | 0.0063648 | 0.0063648 | 0.0 | 2.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.12 Other | | 0.01861 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 910795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910795 -515.77866 -515.77866 146.66781 -253.43517 216.53969 476.89891 -515.77866 0 910800 -515.77928 -515.77928 -188.60159 -341.821 43.865672 -267.84944 -515.77928 0 910900 -515.77964 -515.77964 4.3460378 6.9204256 3.1019721 3.0157158 -515.77964 0 911000 -515.77964 -515.77964 1.4453252 1.9903345 -0.075431915 2.4210732 -515.77964 0 911100 -515.77964 -515.77964 0.040803876 -0.0025823041 0.022276619 0.10271731 -515.77964 0 911200 -515.77964 -515.77964 0.00033283687 0.0012507176 -0.0010911202 0.00083891321 -515.77964 0 911300 -515.77964 -515.77964 8.4618832e-07 2.7580617e-05 3.3734e-05 -5.8776052e-05 -515.77964 0 911400 -515.77964 -515.77964 -4.8700912e-08 5.1676897e-08 -2.0203449e-07 4.2548588e-09 -515.77964 0 911414 -515.77964 -515.77964 -1.8963585e-07 -2.6880439e-07 -4.8452891e-08 -2.5165027e-07 -515.77964 0 Loop time of 0.545662 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778658473 -515.779642071 -515.779642071 Force two-norm initial, final = 0.481013 2.94392e-10 Force max component initial, final = 0.377287 2.12722e-10 Final line search alpha, max atom move = 1 2.12722e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46539 | 0.46539 | 0.46539 | 0.0 | 85.29 Neigh | 0.019838 | 0.019838 | 0.019838 | 0.0 | 3.64 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04428 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 911414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911414 -515.69673 -515.69673 213.89681 -284.08414 181.23209 744.54249 -515.69673 0 911500 -515.69879 -515.69879 -5.6339468 -6.2384234 3.954146 -14.617563 -515.69879 0 911600 -515.69879 -515.69879 0.28429214 0.3730882 -0.094024021 0.57381224 -515.69879 0 911700 -515.69879 -515.69879 -0.21008404 -0.22227693 -0.13955554 -0.26841965 -515.69879 0 911800 -515.69879 -515.69879 -0.15202519 -0.24138514 -0.15247891 -0.062211509 -515.69879 0 911830 -515.69879 -515.69879 0.05319698 0.022562588 0.064372384 0.072655968 -515.69879 0 Loop time of 0.370928 on 1 procs for 416 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 = -515.696730616 -515.698793027 -515.698793027 Force two-norm initial, final = 0.675373 0.00010487 Force max component initial, final = 0.589107 5.74813e-05 Final line search alpha, max atom move = 1 5.74813e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30975 | 0.30975 | 0.30975 | 0.0 | 83.51 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 5.34 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.10 Other | | 0.02993 | | | 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: 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 = 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 : 911830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911830 -515.60698 -515.60698 307.64324 -203.05512 165.6501 960.33473 -515.60698 0 911900 -515.61004 -515.61004 33.628855 4.7177783 50.298148 45.870639 -515.61004 0 912000 -515.61012 -515.61012 -16.60019 -0.02599496 -20.183338 -29.591237 -515.61012 0 912100 -515.61012 -515.61012 0.20026586 0.11748392 0.034856207 0.44845746 -515.61012 0 912200 -515.61012 -515.61012 -0.037845917 -0.1000085 -0.10911583 0.095586582 -515.61012 0 912300 -515.61012 -515.61012 -0.011695587 -0.011305248 -0.0073741766 -0.016407335 -515.61012 0 912386 -515.61012 -515.61012 -0.00051788339 -0.00059636394 -0.0006500306 -0.00030725561 -515.61012 0 Loop time of 0.531656 on 1 procs for 556 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 = -515.606980505 -515.610124578 -515.610124578 Force two-norm initial, final = 0.82168 7.73716e-07 Force max component initial, final = 0.759995 5.14559e-07 Final line search alpha, max atom move = 1 5.14559e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42558 | 0.42558 | 0.42558 | 0.0 | 80.05 Neigh | 0.046669 | 0.046669 | 0.046669 | 0.0 | 8.78 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 3.13 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04212 | | | 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: 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 = 118 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912386 -515.52142 -515.52142 332.48371 -158.23281 120.87461 1034.8093 -515.52142 0 912400 -515.52424 -515.52424 141.61168 222.94892 22.37318 179.51295 -515.52424 0 912500 -515.52512 -515.52512 1.05613 0.10412605 3.6422432 -0.57797937 -515.52512 0 912600 -515.52513 -515.52513 -0.97571508 -1.6564101 -0.92391681 -0.34681831 -515.52513 0 912700 -515.52513 -515.52513 -0.16475892 -0.22580573 -0.13726086 -0.13121018 -515.52513 0 912800 -515.52513 -515.52513 0.037590503 0.25923715 -0.23223611 0.085770471 -515.52513 0 912900 -515.52513 -515.52513 0.02258639 0.015771725 0.033540636 0.018446811 -515.52513 0 913000 -515.52513 -515.52513 0.00047706924 0.00047085625 0.00049085419 0.0004694973 -515.52513 0 913018 -515.52513 -515.52513 0.00012803496 0.00014682065 0.00015117416 8.6110071e-05 -515.52513 0 Loop time of 0.566541 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521416015 -515.525126217 -515.525126217 Force two-norm initial, final = 0.869553 1.94268e-07 Force max component initial, final = 0.819183 1.19714e-07 Final line search alpha, max atom move = 1 1.19714e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48054 | 0.48054 | 0.48054 | 0.0 | 84.82 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 3.79 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.90 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.04736 | | | 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 = 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 : 913018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913018 -515.44542 -515.44542 286.95099 -212.53535 78.89982 994.48851 -515.44542 0 913100 -515.44854 -515.44854 4.4944578 -13.859692 25.088425 2.2546405 -515.44854 0 913200 -515.44858 -515.44858 0.55859571 0.9639032 0.83341123 -0.1215273 -515.44858 0 913300 -515.44858 -515.44858 -0.52112857 -0.24659573 0.21068618 -1.5274762 -515.44858 0 913400 -515.44858 -515.44858 1.4434086 0.64223302 1.8786794 1.8093135 -515.44858 0 913500 -515.44858 -515.44858 0.19648375 -0.33211197 0.84176988 0.079793352 -515.44858 0 913600 -515.44858 -515.44858 0.068530287 0.028486132 0.14233063 0.034774098 -515.44858 0 913700 -515.44858 -515.44858 0.005778889 0.0091958024 0.0029254736 0.005215391 -515.44858 0 913800 -515.44858 -515.44858 -9.1128981e-05 -0.0016612565 -0.00041437623 0.0018022458 -515.44858 0 913900 -515.44858 -515.44858 2.6346402e-07 7.0343834e-07 1.6283182e-07 -7.5878093e-08 -515.44858 0 913976 -515.44858 -515.44858 2.4856119e-09 3.8066975e-10 1.9507523e-09 5.1254135e-09 -515.44858 0 Loop time of 0.849818 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445421897 -515.448580912 -515.448580912 Force two-norm initial, final = 0.838858 6.05802e-12 Force max component initial, final = 0.787536 4.05835e-12 Final line search alpha, max atom move = 1 4.05835e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7187 | 0.7187 | 0.7187 | 0.0 | 84.57 Neigh | 0.034272 | 0.034272 | 0.034272 | 0.0 | 4.03 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 2.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.11 Other | | 0.0708 | | | 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: 19510 ave 19510 max 19510 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 : 913976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913976 -515.38097 -515.38097 309.53698 -45.684932 59.850363 914.44549 -515.38097 0 914000 -515.3833 -515.3833 -29.450204 21.913442 -19.251691 -91.012363 -515.3833 0 914100 -515.38359 -515.38359 9.406409 3.6337767 16.421593 8.1638572 -515.38359 0 914200 -515.3836 -515.3836 0.33282188 -0.86904481 3.9206482 -2.0531378 -515.3836 0 914300 -515.3836 -515.3836 -1.4835896 -2.5463029 -2.5699155 0.66544949 -515.3836 0 914400 -515.3836 -515.3836 -0.2502435 -0.26758056 -0.089258229 -0.39389171 -515.3836 0 914500 -515.3836 -515.3836 -0.0015031697 -0.0022703369 0.00078139578 -0.0030205679 -515.3836 0 914502 -515.3836 -515.3836 -0.0062518643 0.025564825 -0.032023718 -0.0122967 -515.3836 0 Loop time of 0.47272 on 1 procs for 526 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 = -515.380968629 -515.383597805 -515.383597805 Force two-norm initial, final = 0.756468 3.42378e-05 Force max component initial, final = 0.72436 2.53751e-05 Final line search alpha, max atom move = 1 2.53751e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3855 | 0.3855 | 0.3855 | 0.0 | 81.55 Neigh | 0.034886 | 0.034886 | 0.034886 | 0.0 | 7.38 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 3.06 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.03725 | | | 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: 19494 ave 19494 max 19494 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 : 914502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914502 -515.33299 -515.33299 332.13099 150.95677 49.866608 795.56961 -515.33299 0 914600 -515.33499 -515.33499 1.9230796 1.2108835 1.5944859 2.9638694 -515.33499 0 914700 -515.335 -515.335 1.0919634 0.39793881 1.0931058 1.7848455 -515.335 0 914800 -515.335 -515.335 1.443861 2.7087118 1.0937408 0.52913057 -515.335 0 914900 -515.335 -515.335 -0.16297688 -0.18661581 -0.33687325 0.034558417 -515.335 0 915000 -515.335 -515.335 -0.86073058 -0.86464017 -0.99271786 -0.72483372 -515.335 0 915100 -515.335 -515.335 -0.053807767 -0.028325084 -0.1432691 0.01017088 -515.335 0 915200 -515.335 -515.335 -0.081268625 -0.049332215 -0.14855992 -0.045913742 -515.335 0 915272 -515.335 -515.335 -0.011066421 -0.010278483 -0.0034366291 -0.019484151 -515.335 0 Loop time of 0.66707 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332992838 -515.334997269 -515.334997269 Force two-norm initial, final = 0.668652 1.9534e-05 Force max component initial, final = 0.630374 1.54383e-05 Final line search alpha, max atom move = 1 1.54383e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56875 | 0.56875 | 0.56875 | 0.0 | 85.26 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 3.52 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 2.89 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.11 Other | | 0.05476 | | | 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 = 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 : 915272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915272 -515.30228 -515.30228 234.10334 44.963897 35.825413 621.5207 -515.30228 0 915300 -515.3033 -515.3033 -39.514633 -20.343249 -17.490325 -80.710323 -515.3033 0 915400 -515.30341 -515.30341 -0.46492576 4.1635583 2.7121206 -8.2704562 -515.30341 0 915500 -515.30341 -515.30341 -5.2129904 -7.0458139 -2.9403022 -5.6528552 -515.30341 0 915570 -515.30341 -515.30341 -0.029505997 -0.049257702 -0.034809156 -0.0044511343 -515.30341 0 Loop time of 0.274472 on 1 procs for 298 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 = -515.30228135 -515.303413386 -515.303413386 Force two-norm initial, final = 0.51218 5.21517e-05 Force max component initial, final = 0.492603 3.9048e-05 Final line search alpha, max atom move = 1 3.9048e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21912 | 0.21912 | 0.21912 | 0.0 | 79.83 Neigh | 0.025416 | 0.025416 | 0.025416 | 0.0 | 9.26 Comm | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 3.14 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.10 Other | | 0.02098 | | | 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: 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 = 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 : 915570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915570 -515.28427 -515.28427 131.0745 -91.021158 22.519833 461.72481 -515.28427 0 915600 -515.28473 -515.28473 11.65943 9.0690021 8.9029756 17.006312 -515.28473 0 915700 -515.28479 -515.28479 0.085341436 2.011328 -0.35052737 -1.4047763 -515.28479 0 915800 -515.28479 -515.28479 0.085797014 -0.078770446 0.16086703 0.17529446 -515.28479 0 915900 -515.28479 -515.28479 0.0064613832 -0.0084872933 0.02472975 0.0031416928 -515.28479 0 916000 -515.28479 -515.28479 -4.8674463e-06 0.0001684577 -9.6975587e-05 -8.6084454e-05 -515.28479 0 916076 -515.28479 -515.28479 -1.6123064e-06 -2.4263663e-06 -8.1816437e-07 -1.5923886e-06 -515.28479 0 Loop time of 0.441135 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 = -515.28427296 -515.284794546 -515.284794546 Force two-norm initial, final = 0.381976 2.39955e-09 Force max component initial, final = 0.366027 1.92379e-09 Final line search alpha, max atom move = 1 1.92379e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37784 | 0.37784 | 0.37784 | 0.0 | 85.65 Neigh | 0.013387 | 0.013387 | 0.013387 | 0.0 | 3.03 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 2.85 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.11 Other | | 0.03675 | | | 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 = 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 : 916076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916076 -515.27819 -515.27819 122.22629 -7.2116206 14.281954 359.60855 -515.27819 0 916100 -515.27838 -515.27838 -23.356192 -42.632349 -21.786216 -5.6500118 -515.27838 0 916200 -515.27843 -515.27843 -2.193184 -2.3112304 -1.9507559 -2.3175658 -515.27843 0 916300 -515.27843 -515.27843 -0.11765397 -0.28568265 -0.021348982 -0.045930266 -515.27843 0 916400 -515.27843 -515.27843 -0.26695309 -0.048541414 -0.31487897 -0.43743887 -515.27843 0 916500 -515.27843 -515.27843 0.052231441 0.049706306 0.053619282 0.053368736 -515.27843 0 916600 -515.27843 -515.27843 -0.0014618577 -0.00050538685 0.00029935845 -0.0041795447 -515.27843 0 916680 -515.27843 -515.27843 0.0013455354 0.0014915348 0.0011400446 0.0014050267 -515.27843 0 Loop time of 0.52971 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 = -515.27819074 -515.278434635 -515.278434635 Force two-norm initial, final = 0.2888 1.86762e-06 Force max component initial, final = 0.285112 1.18269e-06 Final line search alpha, max atom move = 1 1.18269e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45507 | 0.45507 | 0.45507 | 0.0 | 85.91 Neigh | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.66 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.88 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04468 | | | 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 = 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 : 916680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916680 -515.28451 -515.28451 111.37209 81.138446 6.2115974 246.76622 -515.28451 0 916700 -515.28457 -515.28457 -23.628098 -6.0790375 -69.319323 4.5140675 -515.28457 0 916800 -515.28459 -515.28459 -3.0533672 -1.240358 -6.0268529 -1.8928906 -515.28459 0 916900 -515.28459 -515.28459 1.4799832 -0.17362467 2.9400822 1.6734921 -515.28459 0 917000 -515.28459 -515.28459 0.15601794 0.032503661 0.10975762 0.32579255 -515.28459 0 917089 -515.28459 -515.28459 0.0059302894 0.0057610459 0.0066580736 0.0053717487 -515.28459 0 Loop time of 0.377906 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 = -515.284506999 -515.284589742 -515.284589742 Force two-norm initial, final = 0.207109 8.3708e-06 Force max component initial, final = 0.195667 5.27994e-06 Final line search alpha, max atom move = 1 5.27994e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31948 | 0.31948 | 0.31948 | 0.0 | 84.54 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 3.87 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 2.92 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.11 Other | | 0.03227 | | | 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: 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 = 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 : 917089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917089 -515.30283 -515.30283 91.565004 163.72388 -0.0075251193 110.97865 -515.30283 0 917100 -515.30289 -515.30289 -12.718269 3.7814283 -30.175912 -11.760322 -515.30289 0 917200 -515.30289 -515.30289 -0.31083943 -0.35911963 -0.52741843 -0.045980222 -515.30289 0 917300 -515.30289 -515.30289 -0.27983142 -0.27275201 -0.44449938 -0.12224287 -515.30289 0 917397 -515.30289 -515.30289 0.0025195388 -0.007409085 -0.0014517602 0.016419462 -515.30289 0 Loop time of 0.288015 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.302831413 -515.302890485 -515.302890485 Force two-norm initial, final = 0.162447 2.14777e-05 Force max component initial, final = 0.129831 1.30207e-05 Final line search alpha, max atom move = 1 1.30207e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 86.70 Neigh | 0.0039189 | 0.0039189 | 0.0039189 | 0.0 | 1.36 Comm | 0.0082905 | 0.0082905 | 0.0082905 | 0.0 | 2.88 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 | | 0.02572 | | | 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 = 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 : 917397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917397 -515.33292 -515.33292 -6.4087917 92.534159 -7.3056447 -104.45489 -515.33292 0 917400 -515.33308 -515.33308 41.986014 -185.00905 454.09781 -143.13072 -515.33308 0 917500 -515.33321 -515.33321 -0.31882269 -5.5966824 -4.9955275 9.6357419 -515.33321 0 917600 -515.33321 -515.33321 -0.1466554 -1.8394007 -0.019670001 1.4191045 -515.33321 0 917681 -515.33321 -515.33321 0.0048982703 0.0036206726 0.027103233 -0.016029095 -515.33321 0 Loop time of 0.271594 on 1 procs for 284 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332923026 -515.333208183 -515.333208183 Force two-norm initial, final = 0.140605 3.96068e-05 Force max component initial, final = 0.0828357 2.14928e-05 Final line search alpha, max atom move = 1 2.14928e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22493 | 0.22493 | 0.22493 | 0.0 | 82.82 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 5.51 Comm | 0.00828 | 0.00828 | 0.00828 | 0.0 | 3.05 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.11 Other | | 0.02307 | | | 8.50 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 = 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 : 917681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917681 -515.3779 -515.3779 -171.04773 -104.93632 -14.406845 -393.80002 -515.3779 0 917700 -515.3788 -515.3788 -98.399101 -238.72147 -39.892234 -16.583604 -515.3788 0 917800 -515.37891 -515.37891 0.098013166 0.21366374 -0.20434074 0.2847165 -515.37891 0 917900 -515.37891 -515.37891 -0.18321735 -0.17960484 -0.24225458 -0.12779263 -515.37891 0 917936 -515.37891 -515.37891 0.010734588 -0.0064042928 0.019386307 0.019221749 -515.37891 0 Loop time of 0.282211 on 1 procs for 255 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 = -515.377896695 -515.378909251 -515.378909251 Force two-norm initial, final = 0.353179 6.39148e-05 Force max component initial, final = 0.312281 1.537e-05 Final line search alpha, max atom move = 1 1.537e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2256 | 0.2256 | 0.2256 | 0.0 | 79.94 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 8.07 Comm | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 3.21 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.10 Other | | 0.02444 | | | 8.66 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 = 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 : 917936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917936 -515.43875 -515.43875 -199.79663 -1.801362 -9.4141703 -588.17437 -515.43875 0 918000 -515.44035 -515.44035 3.2558888 -25.466411 0.11325359 35.120824 -515.44035 0 918100 -515.44039 -515.44039 -1.3186519 2.74635 -1.0678642 -5.6344416 -515.44039 0 918200 -515.44039 -515.44039 -0.21528937 -0.046748708 -1.1553204 0.55620099 -515.44039 0 918300 -515.44039 -515.44039 -0.013171616 -0.012281457 -0.01980008 -0.0074333109 -515.44039 0 918366 -515.44039 -515.44039 -0.007372343 -0.0045354339 -0.010792996 -0.0067885989 -515.44039 0 Loop time of 0.435449 on 1 procs for 430 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 = -515.438753811 -515.440388543 -515.440388543 Force two-norm initial, final = 0.496821 1.15378e-05 Force max component initial, final = 0.466337 8.55523e-06 Final line search alpha, max atom move = 1 8.55523e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32547 | 0.32547 | 0.32547 | 0.0 | 74.74 Neigh | 0.063267 | 0.063267 | 0.063267 | 0.0 | 14.53 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.98 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.09 Other | | 0.03328 | | | 7.64 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: 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 : 918366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918366 -515.51065 -515.51065 -175.802 181.43664 -3.5402357 -705.3024 -515.51065 0 918400 -515.51251 -515.51251 -6.8151753 92.309017 -137.55369 24.799149 -515.51251 0 918500 -515.51268 -515.51268 6.9360353 8.1806716 3.5748095 9.0526249 -515.51268 0 918600 -515.51268 -515.51268 -1.1929602 -1.8829563 -1.3151896 -0.38073482 -515.51268 0 918700 -515.51268 -515.51268 0.34890753 1.2041703 0.047181929 -0.20462962 -515.51268 0 918800 -515.51268 -515.51268 -0.060018274 -0.0030248768 0.47250539 -0.64953533 -515.51268 0 918900 -515.51268 -515.51268 0.00057174571 -0.017819626 -0.032709803 0.052244666 -515.51268 0 919000 -515.51268 -515.51268 0.095573712 0.077188957 0.11655189 0.092980292 -515.51268 0 919100 -515.51268 -515.51268 -0.010306684 -0.0061073287 -0.0064660594 -0.018346665 -515.51268 0 919136 -515.51268 -515.51268 -0.0024064059 -0.0022529759 -0.0021716927 -0.0027945492 -515.51268 0 Loop time of 0.69815 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 = -515.510652048 -515.512679927 -515.512679927 Force two-norm initial, final = 0.605842 3.64979e-06 Force max component initial, final = 0.559086 2.21542e-06 Final line search alpha, max atom move = 1 2.21542e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59261 | 0.59261 | 0.59261 | 0.0 | 84.88 Neigh | 0.025452 | 0.025452 | 0.025452 | 0.0 | 3.65 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.91 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.05887 | | | 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 = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919136 -515.58875 -515.58875 -248.96761 119.99852 -51.792395 -815.10896 -515.58875 0 919200 -515.59127 -515.59127 0.6347911 -22.277946 1.0087767 23.173543 -515.59127 0 919300 -515.59134 -515.59134 -0.058541186 -0.6532591 0.12763933 0.3499962 -515.59134 0 919400 -515.59134 -515.59134 0.026988678 0.42514687 -0.21142362 -0.13275722 -515.59134 0 919450 -515.59134 -515.59134 -0.0041039488 -0.012541465 0.0064122713 -0.0061826528 -515.59134 0 Loop time of 0.289076 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.588750211 -515.591335692 -515.591335692 Force two-norm initial, final = 0.685042 3.01664e-05 Force max component initial, final = 0.645998 9.93606e-06 Final line search alpha, max atom move = 1 9.93606e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23169 | 0.23169 | 0.23169 | 0.0 | 80.15 Neigh | 0.02547 | 0.02547 | 0.02547 | 0.0 | 8.81 Comm | 0.0090976 | 0.0090976 | 0.0090976 | 0.0 | 3.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02247 | | | 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: 19518 ave 19518 max 19518 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 : 919450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919450 -515.67038 -515.67038 -287.58718 72.73655 -112.24479 -823.2533 -515.67038 0 919500 -515.67291 -515.67291 29.80896 10.212011 33.325682 45.889189 -515.67291 0 919600 -515.67302 -515.67302 5.5490425 7.1207367 6.6390651 2.8873257 -515.67302 0 919700 -515.67302 -515.67302 1.6752906 2.2627524 3.0473453 -0.28422586 -515.67302 0 919800 -515.67302 -515.67302 -0.74422719 -0.93373972 -1.6624543 0.36351249 -515.67302 0 919900 -515.67302 -515.67302 0.33791634 0.42475055 0.37640018 0.2125983 -515.67302 0 919988 -515.67302 -515.67302 0.0016829028 0.0012123521 0.00088405812 0.0029522981 -515.67302 0 Loop time of 0.514485 on 1 procs for 538 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 = -515.670380646 -515.673020127 -515.673020127 Force two-norm initial, final = 0.692321 4.72203e-06 Force max component initial, final = 0.652283 2.33933e-06 Final line search alpha, max atom move = 1 2.33933e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 84.00 Neigh | 0.025368 | 0.025368 | 0.025368 | 0.0 | 4.93 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 2.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04145 | | | 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 = 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 : 919988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919988 -515.74666 -515.74666 -251.5512 118.73386 -163.67306 -709.7144 -515.74666 0 920000 -515.7482 -515.7482 45.401147 90.891766 37.939697 7.371978 -515.7482 0 920100 -515.74865 -515.74865 -18.631955 8.502796 -24.190384 -40.208275 -515.74865 0 920200 -515.74867 -515.74867 -0.053239231 2.1338207 2.5256485 -4.8191869 -515.74867 0 920300 -515.74867 -515.74867 -1.1869944 -3.8874441 -0.52080246 0.84726347 -515.74867 0 920400 -515.74867 -515.74867 0.35913708 0.16265459 0.35398525 0.56077142 -515.74867 0 920500 -515.74867 -515.74867 0.1929782 0.2496881 0.058392246 0.27085427 -515.74867 0 920600 -515.74867 -515.74867 0.37333955 0.14491803 0.73455131 0.24054931 -515.74867 0 920700 -515.74867 -515.74867 0.034123473 0.068682784 -0.0054017822 0.039089418 -515.74867 0 920710 -515.74867 -515.74867 0.0039048816 -0.038954178 0.056247753 -0.0055789295 -515.74867 0 Loop time of 0.658031 on 1 procs for 722 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746664645 -515.748667715 -515.748667715 Force two-norm initial, final = 0.612361 7.86468e-05 Force max component initial, final = 0.56217 4.45468e-05 Final line search alpha, max atom move = 1 4.45468e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53985 | 0.53985 | 0.53985 | 0.0 | 82.04 Neigh | 0.043251 | 0.043251 | 0.043251 | 0.0 | 6.57 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 3.11 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.11 Other | | 0.05363 | | | 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: 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 = 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 : 920710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920710 -515.80596 -515.80596 -239.5166 106.30189 -187.1974 -637.65429 -515.80596 0 920800 -515.8074 -515.8074 64.885255 52.843767 85.756778 56.05522 -515.8074 0 920900 -515.80742 -515.80742 -0.058555751 -0.058078131 -0.38974492 0.27215579 -515.80742 0 921000 -515.80742 -515.80742 -0.35227482 -0.22059763 -0.54977821 -0.28644863 -515.80742 0 921100 -515.80742 -515.80742 -0.0071024866 -0.032790307 -0.034187374 0.045670221 -515.80742 0 921139 -515.80742 -515.80742 0.0021301713 0.0035619737 0.00092047374 0.0019080666 -515.80742 0 Loop time of 0.383693 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805958696 -515.807422252 -515.807422252 Force two-norm initial, final = 0.55245 4.23892e-06 Force max component initial, final = 0.504976 2.81982e-06 Final line search alpha, max atom move = 1 2.81982e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31255 | 0.31255 | 0.31255 | 0.0 | 81.46 Neigh | 0.027895 | 0.027895 | 0.027895 | 0.0 | 7.27 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 3.10 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.03088 | | | 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: 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 : 921139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921139 -515.84105 -515.84105 -229.17017 59.781654 -151.53544 -595.75673 -515.84105 0 921200 -515.84201 -515.84201 -38.565811 -44.741976 -79.828514 8.8730581 -515.84201 0 921300 -515.84205 -515.84205 0.81797533 -2.7546882 1.8861005 3.3225137 -515.84205 0 921400 -515.84205 -515.84205 0.44301249 0.71644046 -0.34711252 0.95970954 -515.84205 0 921500 -515.84205 -515.84205 0.013575887 0.13791141 -0.040662253 -0.0565215 -515.84205 0 921600 -515.84205 -515.84205 -0.0022201061 -0.0010357191 -0.02805246 0.022427861 -515.84205 0 921661 -515.84205 -515.84205 0.00045783606 0.00047704612 0.00043389743 0.00046256462 -515.84205 0 Loop time of 0.441833 on 1 procs for 522 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 = -515.841049904 -515.842051472 -515.842051472 Force two-norm initial, final = 0.498502 6.45088e-07 Force max component initial, final = 0.471692 3.77572e-07 Final line search alpha, max atom move = 1 3.77572e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36767 | 0.36767 | 0.36767 | 0.0 | 83.22 Neigh | 0.024319 | 0.024319 | 0.024319 | 0.0 | 5.50 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 3.04 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.11 Other | | 0.03584 | | | 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: 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 = 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 : 921661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921661 -515.84692 -515.84692 -154.7318 5.911511 -99.975441 -370.13147 -515.84692 0 921700 -515.8471 -515.8471 12.240881 13.260605 -24.725337 48.187374 -515.8471 0 921800 -515.84716 -515.84716 12.504375 17.247654 3.4616469 16.803824 -515.84716 0 921900 -515.84717 -515.84717 -1.2249256 -0.0044329807 -2.2644375 -1.4059064 -515.84717 0 922000 -515.84717 -515.84717 -0.57684469 -0.31243262 -0.29125509 -1.1268463 -515.84717 0 922100 -515.84717 -515.84717 -0.0028441749 -0.021315069 0.072822385 -0.060039841 -515.84717 0 922180 -515.84717 -515.84717 0.058225415 0.053223717 0.060712296 0.060740232 -515.84717 0 Loop time of 0.44742 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 = -515.846924664 -515.847166025 -515.847166025 Force two-norm initial, final = 0.30544 9.87609e-05 Force max component initial, final = 0.292982 4.80815e-05 Final line search alpha, max atom move = 1 4.80815e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36597 | 0.36597 | 0.36597 | 0.0 | 81.80 Neigh | 0.031348 | 0.031348 | 0.031348 | 0.0 | 7.01 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 3.11 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.11 Other | | 0.03561 | | | 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: 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 = 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 : 922180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922180 -515.81957 -515.81957 -26.683075 -46.305988 -32.539717 -1.2035188 -515.81957 0 922200 -515.81969 -515.81969 12.859869 -1.0418377 9.5445845 30.07686 -515.81969 0 922300 -515.81969 -515.81969 0.0039316087 -0.043507842 0.11202948 -0.056726809 -515.81969 0 922369 -515.81969 -515.81969 0.050150148 0.031068725 0.070406014 0.048975704 -515.81969 0 Loop time of 0.159088 on 1 procs for 189 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 = -515.819565559 -515.819693019 -515.819693019 Force two-norm initial, final = 0.079849 7.38406e-05 Force max component initial, final = 0.0366495 5.57235e-05 Final line search alpha, max atom move = 1 5.57235e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13649 | 0.13649 | 0.13649 | 0.0 | 85.79 Neigh | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 2.86 Comm | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 2.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.10 Other | | 0.01325 | | | 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: 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 = 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 : 922369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922369 -515.76042 -515.76042 111.51322 -89.178874 39.569789 384.14873 -515.76042 0 922400 -515.76133 -515.76133 -9.2923736 -90.9562 70.228621 -7.1495415 -515.76133 0 922500 -515.76139 -515.76139 2.804502 4.7278295 -2.1627964 5.848473 -515.76139 0 922600 -515.76139 -515.76139 0.5251844 1.0635792 -0.20456844 0.71654248 -515.76139 0 922700 -515.76139 -515.76139 0.13887239 0.03774218 0.035108147 0.34376684 -515.76139 0 922800 -515.76139 -515.76139 0.020500533 0.027700469 0.0093284569 0.024472672 -515.76139 0 922833 -515.76139 -515.76139 -0.022070847 -0.024174885 -2.6324452e-05 -0.042011332 -515.76139 0 Loop time of 0.401026 on 1 procs for 464 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 = -515.760416627 -515.76139175 -515.76139175 Force two-norm initial, final = 0.346728 4.08177e-05 Force max component initial, final = 0.304039 3.32481e-05 Final line search alpha, max atom move = 1 3.32481e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33749 | 0.33749 | 0.33749 | 0.0 | 84.16 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 5.04 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 2.89 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.11 Other | | 0.03115 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 922833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922833 -515.67652 -515.67652 232.83636 -105.37016 98.129454 705.74979 -515.67652 0 922900 -515.67891 -515.67891 -1.0474055 -97.069833 29.608317 64.319299 -515.67891 0 923000 -515.67902 -515.67902 10.550886 18.336257 4.4625064 8.853893 -515.67902 0 923100 -515.67903 -515.67903 -0.0082178202 0.019990188 0.066585377 -0.11122903 -515.67903 0 923200 -515.67903 -515.67903 0.13634447 0.31335782 -0.036389729 0.13206532 -515.67903 0 923300 -515.67903 -515.67903 -2.1771918e-08 -2.0752536e-06 -1.9447759e-06 3.9547138e-06 -515.67903 0 923329 -515.67903 -515.67903 2.7284039e-06 3.3403052e-06 5.4488258e-06 -6.0391936e-07 -515.67903 0 Loop time of 0.437585 on 1 procs for 496 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676516659 -515.679026136 -515.679026136 Force two-norm initial, final = 0.610821 5.31074e-09 Force max component initial, final = 0.558641 4.31399e-09 Final line search alpha, max atom move = 1 4.31399e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35265 | 0.35265 | 0.35265 | 0.0 | 80.59 Neigh | 0.036784 | 0.036784 | 0.036784 | 0.0 | 8.41 Comm | 0.013863 | 0.013863 | 0.013863 | 0.0 | 3.17 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.03375 | | | 7.71 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: 19518 ave 19518 max 19518 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 = 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 : 923329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923329 -515.57866 -515.57866 350.82018 -52.48362 159.30785 945.6363 -515.57866 0 923400 -515.58237 -515.58237 -62.687269 -111.30045 -124.09032 47.32896 -515.58237 0 923500 -515.58252 -515.58252 5.7954304 -7.0575094 23.147152 1.2966485 -515.58252 0 923600 -515.58253 -515.58253 0.28573181 0.68704419 -0.21125867 0.38140992 -515.58253 0 923700 -515.58253 -515.58253 0.21393026 0.18688632 0.33593938 0.11896508 -515.58253 0 923800 -515.58253 -515.58253 0.16618329 0.42640192 0.10493651 -0.032788566 -515.58253 0 923900 -515.58253 -515.58253 0.2571424 0.44806185 0.11167813 0.21168723 -515.58253 0 924000 -515.58253 -515.58253 0.06100393 0.065450858 0.019596086 0.097964844 -515.58253 0 924100 -515.58253 -515.58253 0.018871006 -0.0038249467 0.031367437 0.029070528 -515.58253 0 924200 -515.58253 -515.58253 0.0001037033 0.00016754342 -9.3804292e-06 0.00015294691 -515.58253 0 924300 -515.58253 -515.58253 2.4992042e-07 4.427387e-08 -1.0011439e-07 8.0560178e-07 -515.58253 0 924307 -515.58253 -515.58253 -1.2412061e-06 8.1174246e-07 -3.0251745e-06 -1.5101862e-06 -515.58253 0 Loop time of 0.868598 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578656395 -515.582526194 -515.582526194 Force two-norm initial, final = 0.807502 2.84933e-09 Force max component initial, final = 0.748726 2.39592e-09 Final line search alpha, max atom move = 1 2.39592e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72406 | 0.72406 | 0.72406 | 0.0 | 83.36 Neigh | 0.046009 | 0.046009 | 0.046009 | 0.0 | 5.30 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 3.01 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.11 Other | | 0.07126 | | | 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 = 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 : 924307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924307 -515.47723 -515.47723 408.41661 -11.377222 185.31936 1051.3077 -515.47723 0 924400 -515.48168 -515.48168 -73.063349 -29.955583 -49.461836 -139.77263 -515.48168 0 924500 -515.48172 -515.48172 -2.8334918 -2.670334 -0.92797845 -4.9021629 -515.48172 0 924600 -515.48172 -515.48172 -1.1952189 -1.1038129 -2.1413756 -0.34046811 -515.48172 0 924700 -515.48172 -515.48172 0.13010761 0.13108637 0.14905437 0.11018209 -515.48172 0 924800 -515.48172 -515.48172 0.00067075683 0.0019997029 0.0014675008 -0.0014549332 -515.48172 0 924900 -515.48172 -515.48172 4.9064936e-06 3.5065124e-05 -4.0926084e-05 2.0580441e-05 -515.48172 0 925000 -515.48172 -515.48172 -1.1593374e-08 -6.7432909e-09 6.6593592e-10 -2.8702767e-08 -515.48172 0 925008 -515.48172 -515.48172 -1.5490539e-08 -1.4079772e-08 -1.6290243e-08 -1.6101602e-08 -515.48172 0 Loop time of 0.626848 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477234148 -515.481720042 -515.481720042 Force two-norm initial, final = 0.895673 2.45736e-11 Force max component initial, final = 0.83267 1.29065e-11 Final line search alpha, max atom move = 1 1.29065e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51739 | 0.51739 | 0.51739 | 0.0 | 82.54 Neigh | 0.039499 | 0.039499 | 0.039499 | 0.0 | 6.30 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 3.05 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.11 Other | | 0.05003 | | | 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 = 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 : 925008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925008 -515.52562 -515.52562 -242.30362 -102.49602 65.621273 -690.0361 -515.52562 0 925100 -515.52714 -515.52714 19.846542 8.6913184 30.634821 20.213487 -515.52714 0 925200 -515.52716 -515.52716 -0.60875803 -0.56446335 -0.60603858 -0.65577217 -515.52716 0 925300 -515.52716 -515.52716 0.0020626855 -0.0082704431 -0.014336487 0.028794986 -515.52716 0 925360 -515.52716 -515.52716 -0.0047514312 -0.002819507 -0.003423385 -0.0080114017 -515.52716 0 Loop time of 0.315266 on 1 procs for 352 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 = -515.525618116 -515.527158836 -515.527158836 Force two-norm initial, final = 0.574797 1.07161e-05 Force max component initial, final = 0.546729 6.34795e-06 Final line search alpha, max atom move = 1 6.34795e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25256 | 0.25256 | 0.25256 | 0.0 | 80.11 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 8.93 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 3.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02416 | | | 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 = 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 : 925360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925360 -515.42672 -515.42672 355.37231 -113.42747 147.95746 1031.5869 -515.42672 0 925400 -515.43056 -515.43056 -59.436393 -89.72193 -51.892644 -36.694606 -515.43056 0 925500 -515.43074 -515.43074 -4.9048914 -5.6151881 -6.3925935 -2.7068926 -515.43074 0 925600 -515.43074 -515.43074 -1.0098552 2.1205906 -2.0809077 -3.0692484 -515.43074 0 925700 -515.43074 -515.43074 2.5192635 1.8710984 1.9203427 3.7663493 -515.43074 0 925800 -515.43074 -515.43074 -0.28211821 -0.086863804 -0.34101762 -0.41847321 -515.43074 0 925884 -515.43074 -515.43074 -0.053256392 -0.0084667467 -0.066571793 -0.084730638 -515.43074 0 Loop time of 0.490032 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 = -515.426722446 -515.430744617 -515.430744617 Force two-norm initial, final = 0.87479 8.78023e-05 Force max component initial, final = 0.817157 6.71135e-05 Final line search alpha, max atom move = 1 6.71135e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40847 | 0.40847 | 0.40847 | 0.0 | 83.36 Neigh | 0.025241 | 0.025241 | 0.025241 | 0.0 | 5.15 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.00 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.041 | | | 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 = 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 : 925884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925884 -515.33539 -515.33539 210.89008 -264.80502 7.5204396 889.95483 -515.33539 0 925900 -515.33788 -515.33788 44.7261 32.889915 6.5204396 94.767946 -515.33788 0 926000 -515.33842 -515.33842 -2.1635203 -5.6029789 -3.0731323 2.1855503 -515.33842 0 926100 -515.33842 -515.33842 -3.8032028 -5.2945192 -5.2096385 -0.90545075 -515.33842 0 926200 -515.33842 -515.33842 -0.11481505 -0.13326608 -0.11719612 -0.09398295 -515.33842 0 926248 -515.33842 -515.33842 -0.0017772917 -0.025251634 0.00047837902 0.01944138 -515.33842 0 Loop time of 0.335382 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 = -515.335388052 -515.338421985 -515.338421985 Force two-norm initial, final = 0.7742 2.8066e-05 Force max component initial, final = 0.705195 2.00162e-05 Final line search alpha, max atom move = 1 2.00162e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27561 | 0.27561 | 0.27561 | 0.0 | 82.18 Neigh | 0.021747 | 0.021747 | 0.021747 | 0.0 | 6.48 Comm | 0.010254 | 0.010254 | 0.010254 | 0.0 | 3.06 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.10 Other | | 0.02737 | | | 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: 19518 ave 19518 max 19518 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 : 926248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926248 -515.25319 -515.25319 217.68 -136.71652 -50.939575 840.6961 -515.25319 0 926300 -515.25576 -515.25576 1.906871 -16.913052 19.390949 3.2427161 -515.25576 0 926400 -515.25586 -515.25586 -0.96229068 -0.087054081 -1.1583049 -1.641513 -515.25586 0 926500 -515.25586 -515.25586 -1.3952013 -0.72066295 -0.050616696 -3.4143242 -515.25586 0 926600 -515.25586 -515.25586 -0.5567902 -1.6557008 -1.2013761 1.1867063 -515.25586 0 926700 -515.25586 -515.25586 -0.012021963 -0.075286255 -0.030060084 0.06928045 -515.25586 0 926800 -515.25586 -515.25586 -0.0014495312 -0.001571764 -0.0017958211 -0.00098100853 -515.25586 0 926886 -515.25586 -515.25586 -6.9807951e-06 -8.5792837e-06 -2.961828e-06 -9.4012736e-06 -515.25586 0 Loop time of 0.548623 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.253192389 -515.25585862 -515.25585862 Force two-norm initial, final = 0.711609 5.29446e-08 Force max component initial, final = 0.666316 1.42804e-08 Final line search alpha, max atom move = 1 1.42804e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46248 | 0.46248 | 0.46248 | 0.0 | 84.30 Neigh | 0.024052 | 0.024052 | 0.024052 | 0.0 | 4.38 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 2.96 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.11 Other | | 0.04516 | | | 8.23 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 = 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 : 926886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926886 -515.18765 -515.18765 272.79748 73.552851 -62.132713 806.9723 -515.18765 0 926900 -515.18952 -515.18952 -70.461321 -124.26468 28.452917 -115.5722 -515.18952 0 927000 -515.19 -515.19 16.841992 9.5915227 24.53842 16.396032 -515.19 0 927100 -515.19001 -515.19001 0.039018963 -1.0003348 0.57284705 0.54454469 -515.19001 0 927200 -515.19001 -515.19001 -1.1593051 -1.8097653 0.61168899 -2.2798391 -515.19001 0 927300 -515.19001 -515.19001 0.44835232 2.3662691 -0.48065471 -0.54055747 -515.19001 0 927400 -515.19001 -515.19001 0.11023198 0.30725542 0.073589493 -0.050148978 -515.19001 0 927500 -515.19001 -515.19001 0.035815845 -0.0073606182 0.034129543 0.080678611 -515.19001 0 927600 -515.19001 -515.19001 0.0030081405 0.0061438056 0.0074836426 -0.0046030267 -515.19001 0 927660 -515.19001 -515.19001 0.00043387009 -0.00024402234 0.0014028901 0.0001427425 -515.19001 0 Loop time of 0.650926 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.187650492 -515.190011458 -515.190011458 Force two-norm initial, final = 0.674711 1.60719e-06 Force max component initial, final = 0.639743 1.11257e-06 Final line search alpha, max atom move = 1 1.11257e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55165 | 0.55165 | 0.55165 | 0.0 | 84.75 Neigh | 0.026216 | 0.026216 | 0.026216 | 0.0 | 4.03 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.05313 | | | 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: 19510 ave 19510 max 19510 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 : 927660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927660 -515.14296 -515.14296 262.28113 134.10397 -53.691935 706.43134 -515.14296 0 927700 -515.14446 -515.14446 8.6406612 -1.3292969 49.064354 -21.813073 -515.14446 0 927800 -515.14465 -515.14465 9.1675071 -1.891951 16.238908 13.155564 -515.14465 0 927900 -515.14465 -515.14465 2.7416785 5.1467123 -0.24696336 3.3252867 -515.14465 0 928000 -515.14465 -515.14465 -0.43947295 -1.7306457 0.95508881 -0.54286195 -515.14465 0 928100 -515.14465 -515.14465 -0.053593609 -0.066020111 -0.3569674 0.26220669 -515.14465 0 928200 -515.14465 -515.14465 0.041052934 0.026464346 0.10244756 -0.0057531057 -515.14465 0 928300 -515.14465 -515.14465 0.18852651 0.18399762 0.19928019 0.18230172 -515.14465 0 928400 -515.14465 -515.14465 0.0084145888 0.018477478 0.015860078 -0.0090937895 -515.14465 0 928434 -515.14465 -515.14465 -0.0034001049 -0.0030550646 -0.004029709 -0.0031155409 -515.14465 0 Loop time of 0.675541 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.142962069 -515.144651211 -515.144651211 Force two-norm initial, final = 0.594074 4.75567e-06 Force max component initial, final = 0.560197 3.19663e-06 Final line search alpha, max atom move = 1 3.19663e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56366 | 0.56366 | 0.56366 | 0.0 | 83.44 Neigh | 0.037088 | 0.037088 | 0.037088 | 0.0 | 5.49 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 2.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.11 Other | | 0.05384 | | | 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 = 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 : 928434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928434 -515.11592 -515.11592 130.348 -84.434375 -41.468838 516.94721 -515.11592 0 928500 -515.11667 -515.11667 -34.287504 9.2422792 -61.689539 -50.415252 -515.11667 0 928600 -515.1167 -515.1167 0.39827787 -0.94655604 1.1802538 0.96113588 -515.1167 0 928700 -515.1167 -515.1167 0.0083881305 -0.02560336 -0.010165421 0.060933172 -515.1167 0 928786 -515.1167 -515.1167 0.0061491605 0.016526505 0.0031576241 -0.0012366473 -515.1167 0 Loop time of 0.318516 on 1 procs for 352 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 = -515.115918769 -515.116698581 -515.116698581 Force two-norm initial, final = 0.428615 1.4073e-05 Force max component initial, final = 0.410045 1.31114e-05 Final line search alpha, max atom move = 1 1.31114e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25987 | 0.25987 | 0.25987 | 0.0 | 81.59 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 7.30 Comm | 0.0097437 | 0.0097437 | 0.0097437 | 0.0 | 3.06 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.10 Other | | 0.02526 | | | 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 = 57 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 : 928786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928786 -515.10271 -515.10271 109.65139 -52.395146 -20.210819 401.56014 -515.10271 0 928800 -515.10297 -515.10297 10.254596 -150.27922 97.369887 83.673121 -515.10297 0 928900 -515.10309 -515.10309 -9.7351528 2.9782944 -22.807576 -9.3761772 -515.10309 0 929000 -515.10309 -515.10309 0.22951738 0.65152001 -0.58729216 0.62432428 -515.10309 0 929100 -515.10309 -515.10309 0.37656955 1.5789729 1.3430957 -1.7923599 -515.10309 0 929200 -515.10309 -515.10309 -0.012935751 -0.03029009 -0.022096769 0.013579607 -515.10309 0 929300 -515.10309 -515.10309 -0.00023661133 0.00020095475 -0.00037744596 -0.0005333428 -515.10309 0 929371 -515.10309 -515.10309 0.00018302456 -1.4763463e-05 0.00033013475 0.00023370239 -515.10309 0 Loop time of 0.556085 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 = -515.102711123 -515.103091412 -515.103091412 Force two-norm initial, final = 0.327135 3.7965e-07 Force max component initial, final = 0.318569 2.61946e-07 Final line search alpha, max atom move = 1 2.61946e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46201 | 0.46201 | 0.46201 | 0.0 | 83.08 Neigh | 0.028423 | 0.028423 | 0.028423 | 0.0 | 5.11 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 2.95 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.04861 | | | 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 = 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 : 929371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929371 -515.10374 -515.10374 110.69798 40.452237 3.7511993 287.89052 -515.10374 0 929400 -515.10385 -515.10385 29.27399 35.211956 30.887673 21.72234 -515.10385 0 929500 -515.10388 -515.10388 -0.59354566 -3.6153067 4.4938171 -2.6591474 -515.10388 0 929600 -515.10388 -515.10388 -1.1013117 -0.61502947 -1.7857527 -0.903153 -515.10388 0 929700 -515.10388 -515.10388 -0.40189481 -0.46329387 -0.27437361 -0.46801694 -515.10388 0 929800 -515.10388 -515.10388 0.018638843 0.0079398892 0.040199839 0.0077768009 -515.10388 0 929815 -515.10388 -515.10388 -2.8343091e-05 -0.00085260159 0.00082055786 -5.2985537e-05 -515.10388 0 Loop time of 0.379856 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.103736988 -515.103877906 -515.103877906 Force two-norm initial, final = 0.232243 1.7658e-06 Force max component initial, final = 0.22842 6.76542e-07 Final line search alpha, max atom move = 1 6.76542e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31944 | 0.31944 | 0.31944 | 0.0 | 84.10 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 5.08 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.02965 | | | 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 = 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 : 929815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929815 -515.11879 -515.11879 99.236317 128.01842 28.368861 141.32166 -515.11879 0 929900 -515.11882 -515.11882 -4.7616362 1.4917359 -7.2567443 -8.5199001 -515.11882 0 930000 -515.11882 -515.11882 -0.28971802 -0.89263675 -0.16606301 0.1895457 -515.11882 0 930100 -515.11882 -515.11882 -0.14858908 0.062579246 -0.36390464 -0.14444184 -515.11882 0 930198 -515.11882 -515.11882 0.0051395994 0.025776278 0.073557165 -0.083914644 -515.11882 0 Loop time of 0.343404 on 1 procs for 383 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11878658 -515.118823877 -515.118823877 Force two-norm initial, final = 0.155331 9.34347e-05 Force max component initial, final = 0.11214 6.65881e-05 Final line search alpha, max atom move = 1 6.65881e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29594 | 0.29594 | 0.29594 | 0.0 | 86.18 Neigh | 0.0089993 | 0.0089993 | 0.0089993 | 0.0 | 2.62 Comm | 0.0096219 | 0.0096219 | 0.0096219 | 0.0 | 2.80 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.11 Other | | 0.02839 | | | 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: 19510 ave 19510 max 19510 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 : 930198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930198 -515.14715 -515.14715 55.737564 177.43288 51.399392 -61.619581 -515.14715 0 930200 -515.14716 -515.14716 15.620177 -33.602965 9.8443419 70.619154 -515.14716 0 930300 -515.14731 -515.14731 -0.19881803 0.065019329 0.27574497 -0.93721838 -515.14731 0 930400 -515.14731 -515.14731 0.26455766 0.35979067 0.46414754 -0.030265241 -515.14731 0 930500 -515.14731 -515.14731 0.084135698 0.13134217 -0.0071132178 0.12817814 -515.14731 0 930560 -515.14731 -515.14731 -0.057213159 -0.032927373 -0.025809455 -0.11290265 -515.14731 0 Loop time of 0.307268 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147151801 -515.14730551 -515.14730551 Force two-norm initial, final = 0.166885 9.97727e-05 Force max component initial, final = 0.140803 8.9599e-05 Final line search alpha, max atom move = 1 8.9599e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26501 | 0.26501 | 0.26501 | 0.0 | 86.25 Neigh | 0.0085244 | 0.0085244 | 0.0085244 | 0.0 | 2.77 Comm | 0.0085592 | 0.0085592 | 0.0085592 | 0.0 | 2.79 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02476 | | | 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 = 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 : 930560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930560 -515.19017 -515.19017 -118.6171 -32.958809 63.290956 -386.18344 -515.19017 0 930600 -515.19099 -515.19099 -11.563405 7.3720082 -12.816753 -29.24547 -515.19099 0 930700 -515.19103 -515.19103 -2.586833 -5.9479157 0.48485855 -2.2974418 -515.19103 0 930800 -515.19103 -515.19103 -0.34093577 -1.3624853 -0.30055672 0.64023475 -515.19103 0 930900 -515.19103 -515.19103 0.7804175 0.6693951 0.73396476 0.93789262 -515.19103 0 930973 -515.19103 -515.19103 0.019127015 -0.061785447 0.11951289 -0.0003463968 -515.19103 0 Loop time of 0.358945 on 1 procs for 413 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.190173375 -515.191033276 -515.191033276 Force two-norm initial, final = 0.335254 0.000118074 Force max component initial, final = 0.306458 9.48208e-05 Final line search alpha, max atom move = 1 9.48208e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29718 | 0.29718 | 0.29718 | 0.0 | 82.79 Neigh | 0.022756 | 0.022756 | 0.022756 | 0.0 | 6.34 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 2.97 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.11 Other | | 0.0279 | | | 7.77 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 = 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 : 930973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930973 -515.25184 -515.25184 -237.73672 -105.8102 62.26255 -669.66252 -515.25184 0 931000 -515.25354 -515.25354 50.557576 30.921753 119.55928 1.1916952 -515.25354 0 931100 -515.25377 -515.25377 -14.54038 -13.416167 -35.856545 5.6515708 -515.25377 0 931200 -515.25378 -515.25378 -6.2612121 -4.6860271 -4.9618035 -9.1358057 -515.25378 0 931300 -515.25378 -515.25378 -0.44385676 0.60704528 -1.4765479 -0.46206763 -515.25378 0 931400 -515.25378 -515.25378 0.52812564 0.52737413 0.518698 0.53830479 -515.25378 0 931500 -515.25378 -515.25378 -0.0026116289 -0.0069415022 -0.0055103243 0.0046169398 -515.25378 0 931600 -515.25378 -515.25378 0.0004516026 0.00043574938 0.00052586559 0.00039319283 -515.25378 0 931661 -515.25378 -515.25378 -6.4072651e-05 -7.3619429e-05 -5.0537583e-05 -6.8060942e-05 -515.25378 0 Loop time of 0.61199 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.251843446 -515.253783083 -515.253783083 Force two-norm initial, final = 0.56784 8.9716e-08 Force max component initial, final = 0.53133 5.83992e-08 Final line search alpha, max atom move = 1 5.83992e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49525 | 0.49525 | 0.49525 | 0.0 | 80.93 Neigh | 0.050188 | 0.050188 | 0.050188 | 0.0 | 8.20 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 3.08 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.04695 | | | 7.67 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 = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931661 -515.33062 -515.33062 -251.56293 45.930486 36.273464 -836.89275 -515.33062 0 931700 -515.33312 -515.33312 -13.387167 -26.062846 -18.074895 3.9762414 -515.33312 0 931800 -515.33335 -515.33335 8.825532 0.35131776 23.725337 2.3999412 -515.33335 0 931900 -515.33336 -515.33336 -6.4504847 -5.3458561 -9.6402719 -4.3653262 -515.33336 0 932000 -515.33336 -515.33336 0.10571817 -0.16687129 1.0572852 -0.57325942 -515.33336 0 932100 -515.33336 -515.33336 -0.065447424 0.0088138034 0.19504164 -0.40019771 -515.33336 0 932200 -515.33336 -515.33336 0.0014870923 -0.00011320857 0.0026835667 0.0018909187 -515.33336 0 932300 -515.33336 -515.33336 -3.1174524e-05 -2.0605542e-05 -9.7781125e-05 2.4863095e-05 -515.33336 0 932339 -515.33336 -515.33336 -0.00022942265 -0.00012566107 -0.00024360146 -0.00031900543 -515.33336 0 Loop time of 0.593884 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 = -515.330621459 -515.333361363 -515.333361363 Force two-norm initial, final = 0.696131 3.43216e-07 Force max component initial, final = 0.66384 2.5306e-07 Final line search alpha, max atom move = 1 2.5306e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 81.75 Neigh | 0.044528 | 0.044528 | 0.044528 | 0.0 | 7.50 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 3.03 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.04513 | | | 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: 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 = 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 : 932339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932339 -515.42013 -515.42013 -265.27711 171.17224 -26.061925 -940.94164 -515.42013 0 932400 -515.42333 -515.42333 40.401504 35.355349 81.092622 4.7565418 -515.42333 0 932500 -515.4235 -515.4235 1.2166253 3.9377492 2.5155337 -2.8034071 -515.4235 0 932600 -515.4235 -515.4235 -0.27931154 -0.45036253 -0.7954785 0.40790641 -515.4235 0 932700 -515.4235 -515.4235 0.024721062 0.10419715 -0.21611503 0.18608106 -515.4235 0 932800 -515.4235 -515.4235 0.38103344 0.40177657 -0.13562193 0.87694568 -515.4235 0 932900 -515.4235 -515.4235 0.028852928 0.027156583 -0.15239637 0.21179857 -515.4235 0 932918 -515.4235 -515.4235 0.0038465366 0.049028596 0.00027258718 -0.037761574 -515.4235 0 Loop time of 0.499291 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.420129902 -515.423500977 -515.423500977 Force two-norm initial, final = 0.791641 5.4497e-05 Force max component initial, final = 0.746162 3.88634e-05 Final line search alpha, max atom move = 1 3.88634e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4145 | 0.4145 | 0.4145 | 0.0 | 83.02 Neigh | 0.029979 | 0.029979 | 0.029979 | 0.0 | 6.00 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.03941 | | | 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 = 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 : 932918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932918 -515.51374 -515.51374 -354.7704 90.561347 -127.13398 -1027.7386 -515.51374 0 933000 -515.51778 -515.51778 -13.303587 2.2940551 -19.708371 -22.496444 -515.51778 0 933100 -515.51783 -515.51783 -2.444899 -5.7167127 9.8803276 -11.498312 -515.51783 0 933200 -515.51783 -515.51783 -2.3189609 -1.0741477 -3.1709085 -2.7118265 -515.51783 0 933300 -515.51783 -515.51783 0.072037853 0.24475318 -0.84799913 0.81935951 -515.51783 0 933400 -515.51783 -515.51783 -0.17004345 -0.14671817 -0.65652087 0.29310869 -515.51783 0 933500 -515.51783 -515.51783 0.0037001776 0.006511142 0.0070153902 -0.0024259993 -515.51783 0 933600 -515.51783 -515.51783 -4.7552667e-05 -4.6737049e-06 -0.00016596743 2.798313e-05 -515.51783 0 933700 -515.51783 -515.51783 -4.5154178e-09 3.3314925e-09 -6.2814065e-09 -1.0596339e-08 -515.51783 0 933719 -515.51783 -515.51783 2.1023253e-08 2.6958865e-08 1.1224174e-08 2.4886721e-08 -515.51783 0 Loop time of 0.683971 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51373849 -515.517829584 -515.517829584 Force two-norm initial, final = 0.861358 3.45327e-11 Force max component initial, final = 0.814752 2.13619e-11 Final line search alpha, max atom move = 1 2.13619e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57472 | 0.57472 | 0.57472 | 0.0 | 84.03 Neigh | 0.034494 | 0.034494 | 0.034494 | 0.0 | 5.04 Comm | 0.020102 | 0.020102 | 0.020102 | 0.0 | 2.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.05384 | | | 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 = 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 : 933719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933719 -515.60869 -515.60869 -432.41109 -56.537215 -191.76508 -1048.931 -515.60869 0 933800 -515.61291 -515.61291 8.7856025 9.8283885 10.148336 6.380083 -515.61291 0 933900 -515.61301 -515.61301 1.4366716 1.4471166 1.364974 1.4979241 -515.61301 0 934000 -515.61301 -515.61301 -1.9443852 -0.054557287 -1.9184406 -3.8601577 -515.61301 0 934100 -515.61301 -515.61301 0.072265765 0.45491031 -0.069147528 -0.16896549 -515.61301 0 934200 -515.61301 -515.61301 -0.11354323 -0.18970388 -0.1869048 0.035978984 -515.61301 0 934236 -515.61301 -515.61301 0.0092227791 0.018630042 -0.016760935 0.025799231 -515.61301 0 Loop time of 0.451575 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608686431 -515.613012526 -515.613012526 Force two-norm initial, final = 0.886183 2.97353e-05 Force max component initial, final = 0.831258 2.04462e-05 Final line search alpha, max atom move = 1 2.04462e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37219 | 0.37219 | 0.37219 | 0.0 | 82.42 Neigh | 0.030959 | 0.030959 | 0.030959 | 0.0 | 6.86 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 2.97 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.03445 | | | 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: 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 : 934236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934236 -515.69858 -515.69858 -381.1561 -17.827002 -164.15537 -961.48591 -515.69858 0 934300 -515.70206 -515.70206 -83.90569 -78.253357 -134.62942 -38.834295 -515.70206 0 934400 -515.70222 -515.70222 0.17872273 0.45451904 -0.41222434 0.4938735 -515.70222 0 934500 -515.70222 -515.70222 -0.050205298 -0.062164189 0.49351983 -0.58197154 -515.70222 0 934600 -515.70222 -515.70222 -0.15218598 -0.60892146 -1.0104635 1.162827 -515.70222 0 934700 -515.70222 -515.70222 0.0045427433 0.012897779 0.0043198428 -0.0035893916 -515.70222 0 934800 -515.70222 -515.70222 0.00038002694 0.00038312986 0.00071360471 4.3346259e-05 -515.70222 0 934827 -515.70222 -515.70222 -0.00037073495 -0.00047535693 -0.00019106636 -0.00044578157 -515.70222 0 Loop time of 0.526147 on 1 procs for 591 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698575282 -515.70222385 -515.70222385 Force two-norm initial, final = 0.809275 5.40545e-07 Force max component initial, final = 0.761662 3.76391e-07 Final line search alpha, max atom move = 1 3.76391e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42831 | 0.42831 | 0.42831 | 0.0 | 81.40 Neigh | 0.041487 | 0.041487 | 0.041487 | 0.0 | 7.89 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.04 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.03975 | | | 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: 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 = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934827 -515.77445 -515.77445 -377.56713 -13.460897 -112.2271 -1007.0134 -515.77445 0 934900 -515.77772 -515.77772 25.596066 37.812953 25.678157 13.297088 -515.77772 0 935000 -515.77787 -515.77787 -1.4428833 1.1394922 -2.3271865 -3.1409557 -515.77787 0 935100 -515.77787 -515.77787 -0.32785246 -1.2252428 0.40833543 -0.16664999 -515.77787 0 935200 -515.77787 -515.77787 0.0032811602 0.028876422 -0.00086762713 -0.018165314 -515.77787 0 935300 -515.77787 -515.77787 -0.00022920466 0.0017379823 -0.0043911145 0.0019655182 -515.77787 0 935323 -515.77787 -515.77787 2.9627299e-05 -7.7951874e-05 -1.7774105e-05 0.00018460788 -515.77787 0 Loop time of 0.443244 on 1 procs for 496 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 = -515.774447892 -515.777872209 -515.777872209 Force two-norm initial, final = 0.82926 3.49308e-07 Force max component initial, final = 0.797448 1.46205e-07 Final line search alpha, max atom move = 1 1.46205e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35848 | 0.35848 | 0.35848 | 0.0 | 80.88 Neigh | 0.037312 | 0.037312 | 0.037312 | 0.0 | 8.42 Comm | 0.013605 | 0.013605 | 0.013605 | 0.0 | 3.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03334 | | | 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: 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 = 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 : 935323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935323 -515.83032 -515.83032 -318.97742 -23.410462 -44.367246 -889.15455 -515.83032 0 935400 -515.83253 -515.83253 5.1320433 -4.8603774 28.311473 -8.0549655 -515.83253 0 935500 -515.83255 -515.83255 5.1074935 5.3345387 2.5221281 7.4658137 -515.83255 0 935600 -515.83255 -515.83255 -0.55971732 -0.79009678 -8.0139368 7.1248816 -515.83255 0 935700 -515.83255 -515.83255 -3.6562332e-06 0.09036754 -0.013708969 -0.07666954 -515.83255 0 935800 -515.83255 -515.83255 1.2460684e-05 1.292623e-05 1.2355795e-05 1.2100028e-05 -515.83255 0 935803 -515.83255 -515.83255 -2.0422626e-05 -6.2487184e-05 5.8319223e-06 -4.6126166e-06 -515.83255 0 Loop time of 0.434934 on 1 procs for 480 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 = -515.830318519 -515.832553189 -515.832553189 Force two-norm initial, final = 0.722227 4.99979e-08 Force max component initial, final = 0.703844 4.94449e-08 Final line search alpha, max atom move = 1 4.94449e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35956 | 0.35956 | 0.35956 | 0.0 | 82.67 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 6.19 Comm | 0.013023 | 0.013023 | 0.013023 | 0.0 | 2.99 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03487 | | | 8.02 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 = 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 : 935803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935803 -515.85698 -515.85698 -203.90398 -67.873088 12.479118 -556.31796 -515.85698 0 935900 -515.85763 -515.85763 -10.923456 -21.458471 -4.1904074 -7.121491 -515.85763 0 936000 -515.85765 -515.85765 -0.76334562 -0.073443738 -1.423585 -0.79300809 -515.85765 0 936100 -515.85765 -515.85765 -1.6355249 -2.3375094 -2.6756874 0.10662227 -515.85765 0 936183 -515.85765 -515.85765 0.0033154556 -0.024680851 0.033114099 0.0015131186 -515.85765 0 Loop time of 0.345262 on 1 procs for 380 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85698179 -515.857652935 -515.857652935 Force two-norm initial, final = 0.450805 4.9048e-05 Force max component initial, final = 0.44025 2.62001e-05 Final line search alpha, max atom move = 1 2.62001e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27542 | 0.27542 | 0.27542 | 0.0 | 79.77 Neigh | 0.032535 | 0.032535 | 0.032535 | 0.0 | 9.42 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 3.15 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.09 Other | | 0.02604 | | | 7.54 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: 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 = 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 : 936183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936183 -515.84821 -515.84821 -61.969722 -126.30414 80.539147 -140.14418 -515.84821 0 936200 -515.84823 -515.84823 13.045258 43.154457 19.637191 -23.655874 -515.84823 0 936300 -515.84824 -515.84824 2.2266341 2.9124388 -0.41292609 4.1803896 -515.84824 0 936400 -515.84824 -515.84824 2.5311923 3.7835906 0.82658038 2.9834059 -515.84824 0 936500 -515.84824 -515.84824 1.059408 0.77840229 1.8465897 0.55323213 -515.84824 0 936600 -515.84824 -515.84824 -0.017770925 -0.021305841 -0.037474913 0.0054679785 -515.84824 0 936640 -515.84824 -515.84824 0.0090845305 0.003097256 -0.0001598058 0.024316141 -515.84824 0 Loop time of 0.387049 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848210777 -515.848244972 -515.848244972 Force two-norm initial, final = 0.163703 3.8224e-05 Force max component initial, final = 0.110887 1.92399e-05 Final line search alpha, max atom move = 1 1.92399e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33664 | 0.33664 | 0.33664 | 0.0 | 86.98 Neigh | 0.0076087 | 0.0076087 | 0.0076087 | 0.0 | 1.97 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 2.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.11 Other | | 0.03159 | | | 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 = 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 : 936640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936640 -515.80457 -515.80457 74.752911 -182.26563 144.35104 262.17333 -515.80457 0 936700 -515.80501 -515.80501 3.178516 25.393657 -13.860675 -1.9974341 -515.80501 0 936800 -515.80502 -515.80502 1.0146415 -0.5969119 0.54914426 3.0916921 -515.80502 0 936900 -515.80502 -515.80502 -0.12052572 0.17784951 -0.84762329 0.30819661 -515.80502 0 937000 -515.80502 -515.80502 0.35911132 -0.09595211 -2.0104768 3.1837629 -515.80502 0 937089 -515.80502 -515.80502 0.032616161 0.015630837 0.077352672 0.0048649728 -515.80502 0 Loop time of 0.383193 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 = -515.804571828 -515.805021861 -515.805021861 Force two-norm initial, final = 0.295005 6.28174e-05 Force max component initial, final = 0.207432 6.12016e-05 Final line search alpha, max atom move = 1 6.12016e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32904 | 0.32904 | 0.32904 | 0.0 | 85.87 Neigh | 0.012254 | 0.012254 | 0.012254 | 0.0 | 3.20 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 2.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.11 Other | | 0.03047 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 937089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937089 -515.73248 -515.73248 208.59522 -194.74482 203.41155 617.11894 -515.73248 0 937100 -515.73369 -515.73369 17.656633 19.755194 7.3103308 25.904374 -515.73369 0 937200 -515.73407 -515.73407 3.4240413 4.7622785 -1.0825024 6.5923478 -515.73407 0 937300 -515.73408 -515.73408 2.0243342 3.3675073 1.5551231 1.1503721 -515.73408 0 937400 -515.73408 -515.73408 -0.19975147 -0.71476959 -0.26382638 0.37934156 -515.73408 0 937500 -515.73408 -515.73408 -0.11099634 -0.13572385 -0.35497668 0.15771149 -515.73408 0 937577 -515.73408 -515.73408 0.045814916 0.038281707 0.049410536 0.049752504 -515.73408 0 Loop time of 0.424492 on 1 procs for 488 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 = -515.732475737 -515.734076436 -515.734076436 Force two-norm initial, final = 0.565214 7.00385e-05 Force max component initial, final = 0.488303 3.9364e-05 Final line search alpha, max atom move = 1 3.9364e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35388 | 0.35388 | 0.35388 | 0.0 | 83.37 Neigh | 0.024793 | 0.024793 | 0.024793 | 0.0 | 5.84 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 2.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03296 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 937577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937577 -515.64266 -515.64266 325.66178 -154.2797 231.78537 899.47966 -515.64266 0 937600 -515.64522 -515.64522 -26.076265 29.012672 -105.49014 -1.7513269 -515.64522 0 937700 -515.64564 -515.64564 -3.077205 4.3901138 -10.903008 -2.7187209 -515.64564 0 937800 -515.64565 -515.64565 1.7265879 3.1164632 0.62781584 1.4354845 -515.64565 0 937900 -515.64565 -515.64565 2.1975027 1.1056128 4.3708986 1.1159966 -515.64565 0 938000 -515.64565 -515.64565 -0.0068477058 -0.030265114 0.024240962 -0.014518965 -515.64565 0 938100 -515.64565 -515.64565 -0.0041663562 -0.015979923 -0.0070368041 0.010517659 -515.64565 0 938200 -515.64565 -515.64565 -0.0029627385 -0.0036788695 0.0055879504 -0.010797296 -515.64565 0 938300 -515.64565 -515.64565 -2.8468015e-05 -9.1393928e-05 2.8976176e-05 -2.2986294e-05 -515.64565 0 938352 -515.64565 -515.64565 -8.786369e-07 -2.0901256e-05 1.7540744e-05 7.2460139e-07 -515.64565 0 Loop time of 0.680096 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642658568 -515.645648334 -515.645648334 Force two-norm initial, final = 0.78089 2.1652e-08 Force max component initial, final = 0.711848 1.65488e-08 Final line search alpha, max atom move = 1 1.65488e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57801 | 0.57801 | 0.57801 | 0.0 | 84.99 Neigh | 0.026181 | 0.026181 | 0.026181 | 0.0 | 3.85 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.89 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.05543 | | | 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: 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 : 938352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938352 -515.54855 -515.54855 346.12169 -140.36791 156.8171 1021.9159 -515.54855 0 938400 -515.55226 -515.55226 -120.76102 -77.85355 -147.3746 -137.0549 -515.55226 0 938500 -515.55249 -515.55249 -2.9472212 1.4644012 -10.890911 0.58484653 -515.55249 0 938600 -515.5525 -515.5525 0.13930981 0.43395357 0.047746329 -0.063770475 -515.5525 0 938700 -515.5525 -515.5525 -0.0052563855 0.093597153 0.05479653 -0.16416284 -515.5525 0 938722 -515.5525 -515.5525 -0.0093303284 -0.012090165 -0.0069061866 -0.0089946338 -515.5525 0 Loop time of 0.330297 on 1 procs for 370 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 = -515.548552687 -515.552497646 -515.552497646 Force two-norm initial, final = 0.865236 1.67913e-05 Force max component initial, final = 0.808989 9.57563e-06 Final line search alpha, max atom move = 1 9.57563e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26701 | 0.26701 | 0.26701 | 0.0 | 80.84 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 8.29 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 3.10 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.02529 | | | 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: 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 = 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 : 938722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938722 -515.46039 -515.46039 307.43251 -185.44648 83.098477 1024.6455 -515.46039 0 938800 -515.46395 -515.46395 -16.815695 -1.7541527 -29.346629 -19.346304 -515.46395 0 938900 -515.46404 -515.46404 3.9425685 -0.27734518 1.7027301 10.402321 -515.46404 0 939000 -515.46404 -515.46404 -0.51553739 -0.72815474 -1.2349886 0.41653117 -515.46404 0 939100 -515.46404 -515.46404 0.082923476 0.51754531 -0.15776079 -0.11101409 -515.46404 0 939200 -515.46404 -515.46404 0.0069737416 0.0023371576 0.051486919 -0.032902852 -515.46404 0 939300 -515.46404 -515.46404 0.0038118002 -5.1618415e-05 0.012605817 -0.0011187976 -515.46404 0 939400 -515.46404 -515.46404 0.0016537002 -0.00029049239 0.0048157775 0.0004358156 -515.46404 0 939442 -515.46404 -515.46404 -8.6429234e-06 -1.2919487e-05 -8.9919726e-06 -4.0173109e-06 -515.46404 0 Loop time of 0.629394 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.460394116 -515.464038377 -515.464038377 Force two-norm initial, final = 0.863952 1.09984e-06 Force max component initial, final = 0.811444 2.2644e-07 Final line search alpha, max atom move = 1 2.2644e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52618 | 0.52618 | 0.52618 | 0.0 | 83.60 Neigh | 0.034453 | 0.034453 | 0.034453 | 0.0 | 5.47 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 2.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.04942 | | | 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 = 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 : 939442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939442 -515.38048 -515.38048 219.68654 -250.29554 1.7579635 907.59719 -515.38048 0 939500 -515.38322 -515.38322 -15.052578 2.6306251 -5.116315 -42.672044 -515.38322 0 939600 -515.38328 -515.38328 -0.90951553 -0.043931966 1.2430761 -3.9276907 -515.38328 0 939700 -515.38328 -515.38328 3.0578798 3.3857691 4.2959675 1.4919028 -515.38328 0 939800 -515.38328 -515.38328 -0.29045078 -0.046654632 -0.40853363 -0.41616409 -515.38328 0 939900 -515.38328 -515.38328 0.014283923 -0.44623307 0.90239944 -0.4133146 -515.38328 0 940000 -515.38328 -515.38328 0.058142693 0.13403246 -0.0078422325 0.048237854 -515.38328 0 940023 -515.38328 -515.38328 -0.0032218867 -0.019153574 -0.0027628317 0.012250745 -515.38328 0 Loop time of 0.534301 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380477447 -515.383283092 -515.383283092 Force two-norm initial, final = 0.778156 3.61321e-05 Force max component initial, final = 0.718975 1.51782e-05 Final line search alpha, max atom move = 1 1.51782e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44507 | 0.44507 | 0.44507 | 0.0 | 83.30 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 5.24 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 2.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.04464 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 940023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940023 -515.31225 -515.31225 260.58282 -43.636078 -8.4577999 833.84234 -515.31225 0 940100 -515.31461 -515.31461 -45.937968 -67.977998 3.5635246 -73.399431 -515.31461 0 940200 -515.31463 -515.31463 1.095648 1.2650418 1.6818052 0.34009718 -515.31463 0 940300 -515.31463 -515.31463 -0.12673974 0.37111548 -0.2357769 -0.51555781 -515.31463 0 940400 -515.31463 -515.31463 -0.94026741 -1.2152815 -0.69598461 -0.90953617 -515.31463 0 940500 -515.31463 -515.31463 -0.45438917 -0.70548025 0.077165176 -0.73485245 -515.31463 0 940600 -515.31463 -515.31463 0.035076413 0.10686952 0.014022896 -0.015663178 -515.31463 0 940700 -515.31463 -515.31463 -0.089230228 -0.099197288 -0.11614149 -0.052351905 -515.31463 0 940800 -515.31463 -515.31463 -5.8176408e-05 -0.00056447315 -0.00037348622 0.00076343014 -515.31463 0 940900 -515.31463 -515.31463 -7.6834089e-06 -5.0558896e-06 -7.456006e-06 -1.0538331e-05 -515.31463 0 940926 -515.31463 -515.31463 -3.8118123e-06 -3.874033e-06 -4.2222484e-06 -3.3391556e-06 -515.31463 0 Loop time of 0.864437 on 1 procs for 903 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 = -515.312252471 -515.314633697 -515.314633697 Force two-norm initial, final = 0.693121 5.27067e-09 Force max component initial, final = 0.660705 3.34656e-09 Final line search alpha, max atom move = 1 3.34656e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 84.98 Neigh | 0.028507 | 0.028507 | 0.028507 | 0.0 | 3.30 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 2.92 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.10 Other | | 0.075 | | | 8.68 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: 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 = 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 : 940926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940926 -515.26143 -515.26143 305.34789 148.45466 -1.3616859 768.95069 -515.26143 0 941000 -515.26337 -515.26337 2.3845538 2.3400233 6.051395 -1.237757 -515.26337 0 941100 -515.2634 -515.2634 -10.139572 -2.5303669 -14.545509 -13.342842 -515.2634 0 941200 -515.2634 -515.2634 0.11545469 0.084416106 -0.063297815 0.32524577 -515.2634 0 941300 -515.2634 -515.2634 0.13805225 0.17812942 0.26266212 -0.026634807 -515.2634 0 941400 -515.2634 -515.2634 -0.00011841089 -0.00077021233 0.0018054624 -0.0013904827 -515.2634 0 941474 -515.2634 -515.2634 -1.5877676e-06 3.7424566e-06 -3.178871e-05 2.3282951e-05 -515.2634 0 Loop time of 0.516711 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261427632 -515.263404023 -515.263404023 Force two-norm initial, final = 0.64705 4.78964e-08 Force max component initial, final = 0.60944 2.52033e-08 Final line search alpha, max atom move = 1 2.52033e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42989 | 0.42989 | 0.42989 | 0.0 | 83.20 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 5.06 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04259 | | | 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: 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 : 941474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941474 -515.22913 -515.22913 218.27216 36.146363 1.0325072 617.6376 -515.22913 0 941500 -515.23011 -515.23011 12.680895 11.403869 17.35882 9.279997 -515.23011 0 941600 -515.23027 -515.23027 -3.5236289 -1.6293786 -2.8917524 -6.0497556 -515.23027 0 941700 -515.23027 -515.23027 -0.29670734 -1.5400603 -1.2033431 1.8532813 -515.23027 0 941800 -515.23027 -515.23027 0.1392127 0.1397874 -0.26635573 0.54420642 -515.23027 0 941900 -515.23027 -515.23027 0.25264628 0.26665365 0.25705448 0.23423071 -515.23027 0 942000 -515.23027 -515.23027 -0.00020110155 -0.0011108815 0.00016975815 0.00033781874 -515.23027 0 942018 -515.23027 -515.23027 -8.8792068e-05 -0.00014205969 -0.00017452115 5.020463e-05 -515.23027 0 Loop time of 0.501959 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.22912723 -515.23027245 -515.23027245 Force two-norm initial, final = 0.507811 1.96593e-07 Force max component initial, final = 0.48965 1.38392e-07 Final line search alpha, max atom move = 1 1.38392e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41687 | 0.41687 | 0.41687 | 0.0 | 83.05 Neigh | 0.028849 | 0.028849 | 0.028849 | 0.0 | 5.75 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.11 Other | | 0.04065 | | | 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: 19518 ave 19518 max 19518 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 : 942018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942018 -515.21047 -515.21047 123.25909 -90.728997 1.1551635 459.3511 -515.21047 0 942100 -515.21099 -515.21099 -11.260284 -20.140054 5.7156844 -19.356483 -515.21099 0 942200 -515.211 -515.211 0.28692709 2.2599415 0.53154124 -1.9307015 -515.211 0 942300 -515.211 -515.211 0.32590527 2.5308732 0.34671322 -1.8998706 -515.211 0 942400 -515.211 -515.211 -0.0072062046 -0.28026074 0.7865452 -0.52790307 -515.211 0 942500 -515.211 -515.211 -0.25213141 -0.27448005 -0.17123856 -0.31067562 -515.211 0 942600 -515.211 -515.211 0.049649368 0.032087224 0.10573946 0.011121423 -515.211 0 942700 -515.211 -515.211 -0.048459307 -0.04612639 -0.01974497 -0.079506563 -515.211 0 942800 -515.211 -515.211 0.00021171894 0.00034791994 0.0012165952 -0.00092935829 -515.211 0 942804 -515.211 -515.211 -0.0024205428 -0.0031491167 -0.0013451091 -0.0027674027 -515.211 0 Loop time of 0.662075 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.210469857 -515.210997575 -515.210997575 Force two-norm initial, final = 0.379594 3.50949e-06 Force max component initial, final = 0.364238 2.49748e-06 Final line search alpha, max atom move = 1 2.49748e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56656 | 0.56656 | 0.56656 | 0.0 | 85.57 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 3.35 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.11 Other | | 0.05362 | | | 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: 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 = 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 : 942804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942804 -515.20456 -515.20456 118.90961 -4.789635 5.478614 356.03985 -515.20456 0 942900 -515.2048 -515.2048 -6.4147231 -18.327073 -13.751228 12.834132 -515.2048 0 943000 -515.2048 -515.2048 -0.28313315 -0.33663336 -0.99986394 0.48709785 -515.2048 0 943100 -515.2048 -515.2048 -0.2520096 -0.39409305 -0.51638082 0.15444506 -515.2048 0 943200 -515.2048 -515.2048 0.0040636493 0.014187769 0.0028184908 -0.004815312 -515.2048 0 943228 -515.2048 -515.2048 -0.010552494 -0.011852549 -0.008634132 -0.011170802 -515.2048 0 Loop time of 0.357147 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 = -515.204555201 -515.204799417 -515.204799417 Force two-norm initial, final = 0.285711 1.47725e-05 Force max component initial, final = 0.282355 9.40072e-06 Final line search alpha, max atom move = 1 9.40072e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29903 | 0.29903 | 0.29903 | 0.0 | 83.73 Neigh | 0.018938 | 0.018938 | 0.018938 | 0.0 | 5.30 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 2.98 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.11 Other | | 0.02809 | | | 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: 19518 ave 19518 max 19518 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 : 943228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943228 -515.21175 -515.21175 110.47866 83.913347 9.9933178 237.5293 -515.21175 0 943300 -515.21183 -515.21183 20.463405 38.023116 9.0686567 14.298443 -515.21183 0 943400 -515.21183 -515.21183 1.1402344 -0.51107185 2.5011233 1.4306517 -515.21183 0 943500 -515.21183 -515.21183 0.4874162 0.76506142 0.34642428 0.35076291 -515.21183 0 943600 -515.21183 -515.21183 -0.36568805 -1.012554 0.28459844 -0.36910858 -515.21183 0 943700 -515.21183 -515.21183 -0.010970657 -0.014505597 -0.011687341 -0.0067190332 -515.21183 0 943727 -515.21183 -515.21183 0.0025544653 0.0026914809 0.0034109377 0.0015609774 -515.21183 0 Loop time of 0.407122 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 = -515.211752818 -515.211830444 -515.211830444 Force two-norm initial, final = 0.201011 3.66677e-06 Force max component initial, final = 0.188392 2.70562e-06 Final line search alpha, max atom move = 1 2.70562e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35059 | 0.35059 | 0.35059 | 0.0 | 86.11 Neigh | 0.011362 | 0.011362 | 0.011362 | 0.0 | 2.79 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 2.85 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.11 Other | | 0.03305 | | | 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: 19518 ave 19518 max 19518 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 : 943727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943727 -515.23162 -515.23162 90.354324 165.86465 16.111948 89.086369 -515.23162 0 943800 -515.23168 -515.23168 -0.96157623 -0.18135808 -1.2929152 -1.4104554 -515.23168 0 943900 -515.23168 -515.23168 -0.20946977 -0.43759923 -0.50860681 0.31779674 -515.23168 0 944000 -515.23168 -515.23168 -0.15609565 0.18859214 -0.28444998 -0.3724291 -515.23168 0 944100 -515.23168 -515.23168 -0.0034316531 0.013102064 0.0017643613 -0.025161385 -515.23168 0 944200 -515.23168 -515.23168 0.0046263617 0.0034451279 0.0021490243 0.0082849331 -515.23168 0 944251 -515.23168 -515.23168 -0.00070349427 -0.00032370689 -0.00045846599 -0.0013283099 -515.23168 0 Loop time of 0.418662 on 1 procs for 524 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231624807 -515.231683601 -515.231683601 Force two-norm initial, final = 0.155948 1.26802e-06 Force max component initial, final = 0.131563 1.05364e-06 Final line search alpha, max atom move = 1 1.05364e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37099 | 0.37099 | 0.37099 | 0.0 | 88.61 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.19 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 2.74 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.03488 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 944251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944251 -515.26398 -515.26398 -11.529346 91.016025 20.779184 -146.38325 -515.26398 0 944300 -515.2643 -515.2643 -10.802992 -17.027359 -28.68842 13.306804 -515.2643 0 944400 -515.26431 -515.26431 0.11023307 0.2306989 0.068546869 0.031453446 -515.26431 0 944500 -515.26431 -515.26431 0.042050091 0.35505743 0.12333739 -0.35224455 -515.26431 0 944535 -515.26431 -515.26431 0.0041760834 -0.0024274505 0.01553208 -0.00057637922 -515.26431 0 Loop time of 0.245002 on 1 procs for 284 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263980237 -515.264310484 -515.264310484 Force two-norm initial, final = 0.164013 3.51106e-05 Force max component initial, final = 0.116116 1.23198e-05 Final line search alpha, max atom move = 1 1.23198e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20783 | 0.20783 | 0.20783 | 0.0 | 84.83 Neigh | 0.0092843 | 0.0092843 | 0.0092843 | 0.0 | 3.79 Comm | 0.0071733 | 0.0071733 | 0.0071733 | 0.0 | 2.93 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.10 Other | | 0.02041 | | | 8.33 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: 19510 ave 19510 max 19510 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 = 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 : 944535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944535 -515.31217 -515.31217 -179.04218 -107.40555 23.736284 -453.45729 -515.31217 0 944600 -515.31331 -515.31331 -17.492237 -20.647812 -7.800806 -24.028093 -515.31331 0 944700 -515.31333 -515.31333 -1.4389925 2.2889409 -4.7216016 -1.8843167 -515.31333 0 944800 -515.31333 -515.31333 3.1064934 1.0648795 5.5843797 2.670221 -515.31333 0 944900 -515.31334 -515.31334 -4.7511732 -3.2579304 -5.2707558 -5.7248333 -515.31334 0 945000 -515.31334 -515.31334 -0.19608673 -0.37368205 -0.20486493 -0.0097132013 -515.31334 0 945100 -515.31334 -515.31334 0.0015283803 -0.10585693 -0.051792992 0.16223506 -515.31334 0 945188 -515.31334 -515.31334 0.082690229 0.077024014 0.12000418 0.051042489 -515.31334 0 Loop time of 0.552082 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.312169335 -515.313335359 -515.313335359 Force two-norm initial, final = 0.398112 0.000126439 Force max component initial, final = 0.359678 9.51628e-05 Final line search alpha, max atom move = 1 9.51628e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46647 | 0.46647 | 0.46647 | 0.0 | 84.49 Neigh | 0.023728 | 0.023728 | 0.023728 | 0.0 | 4.30 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 2.95 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.04487 | | | 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: 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 = 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 : 945188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945188 -515.37752 -515.37752 -209.02535 -3.9979019 31.773551 -654.85169 -515.37752 0 945200 -515.37906 -515.37906 -130.71888 -59.462123 -166.58525 -166.10927 -515.37906 0 945300 -515.37939 -515.37939 -8.0069398 -20.924098 -4.4877014 1.3909798 -515.37939 0 945400 -515.37941 -515.37941 0.30134615 7.6205 -2.230093 -4.4863685 -515.37941 0 945500 -515.37941 -515.37941 -0.4908903 -1.4263569 -1.0081983 0.96188432 -515.37941 0 945600 -515.37941 -515.37941 0.014212004 0.017963258 0.0083272983 0.016345456 -515.37941 0 945700 -515.37941 -515.37941 -7.0177769e-05 -0.00013237919 -0.0001193398 4.1185688e-05 -515.37941 0 945776 -515.37941 -515.37941 -4.6905794e-06 -7.0256292e-06 -6.875329e-06 -1.7077992e-07 -515.37941 0 Loop time of 0.505777 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377520046 -515.379407245 -515.379407245 Force two-norm initial, final = 0.54965 8.66932e-09 Force max component initial, final = 0.51932 5.5703e-09 Final line search alpha, max atom move = 1 5.5703e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41656 | 0.41656 | 0.41656 | 0.0 | 82.36 Neigh | 0.033153 | 0.033153 | 0.033153 | 0.0 | 6.55 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.10 Other | | 0.04002 | | | 7.91 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: 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 = 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 : 945776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945776 -515.45532 -515.45532 -185.30186 184.63713 30.652744 -771.19545 -515.45532 0 945800 -515.45735 -515.45735 86.028485 21.648269 -42.602173 279.03936 -515.45735 0 945900 -515.45767 -515.45767 -3.056723 -2.9369637 -2.9593769 -3.2738283 -515.45767 0 946000 -515.45768 -515.45768 -2.208279 -5.2046357 -0.80985723 -0.61034399 -515.45768 0 946100 -515.45768 -515.45768 -0.60432471 0.38341063 -1.1839305 -1.0124543 -515.45768 0 946200 -515.45768 -515.45768 -1.1394116 -0.67181009 -1.4341039 -1.3123207 -515.45768 0 946300 -515.45768 -515.45768 -0.019663329 0.22920668 -0.049520097 -0.23867658 -515.45768 0 946400 -515.45768 -515.45768 -0.0044597015 -0.032939917 0.0023559225 0.017204891 -515.45768 0 946500 -515.45768 -515.45768 0.0075080181 0.0058435685 0.0095921715 0.0070883143 -515.45768 0 946600 -515.45768 -515.45768 5.1768796e-06 4.8405503e-06 5.5954665e-06 5.094622e-06 -515.45768 0 946645 -515.45768 -515.45768 3.6361468e-07 4.9888889e-07 5.6886799e-07 2.3087146e-08 -515.45768 0 Loop time of 0.756521 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455324635 -515.45767716 -515.45767716 Force two-norm initial, final = 0.658326 6.00953e-10 Force max component initial, final = 0.611444 4.5092e-10 Final line search alpha, max atom move = 1 4.5092e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63368 | 0.63368 | 0.63368 | 0.0 | 83.76 Neigh | 0.038097 | 0.038097 | 0.038097 | 0.0 | 5.04 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 2.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.11 Other | | 0.06113 | | | 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: 19510 ave 19510 max 19510 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 : 946645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946645 -515.53954 -515.53954 -244.75909 168.59424 -32.002299 -870.8692 -515.53954 0 946700 -515.54234 -515.54234 -35.24613 -53.669523 -71.562385 19.493518 -515.54234 0 946800 -515.54248 -515.54248 -6.2943126 -11.56483 3.2673429 -10.585451 -515.54248 0 946900 -515.54248 -515.54248 0.35711639 -0.38320021 0.26205261 1.1924968 -515.54248 0 947000 -515.54248 -515.54248 0.010108661 0.0010760458 0.013158151 0.016091788 -515.54248 0 947100 -515.54248 -515.54248 0.00045312903 0.0020745408 0.0010904559 -0.0018056096 -515.54248 0 947187 -515.54248 -515.54248 -2.511144e-05 -7.6579077e-05 -6.2953043e-05 6.41978e-05 -515.54248 0 Loop time of 0.49479 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53954399 -515.542482696 -515.542482696 Force two-norm initial, final = 0.735314 9.39811e-08 Force max component initial, final = 0.690317 6.06794e-08 Final line search alpha, max atom move = 1 6.06794e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40192 | 0.40192 | 0.40192 | 0.0 | 81.23 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 7.60 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 3.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.03927 | | | 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 = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947187 -515.62715 -515.62715 -356.15155 10.507059 -147.34874 -931.61298 -515.62715 0 947200 -515.62966 -515.62966 -73.946972 -1.5854295 -59.985865 -160.26962 -515.62966 0 947300 -515.63053 -515.63053 -2.5570647 2.2883664 -10.685245 0.72568481 -515.63053 0 947400 -515.63053 -515.63053 -1.8691591 0.061276994 1.7304607 -7.3992151 -515.63053 0 947500 -515.63053 -515.63053 0.60563938 0.87692225 -0.79730436 1.7373002 -515.63053 0 947600 -515.63053 -515.63053 0.0012726619 0.0033758638 0.0065087381 -0.0060666162 -515.63053 0 947615 -515.63053 -515.63053 -0.0010521134 0.00026396155 -0.0014657899 -0.0019545117 -515.63053 0 Loop time of 0.364323 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627146282 -515.630532475 -515.630532475 Force two-norm initial, final = 0.782746 4.10081e-06 Force max component initial, final = 0.738268 1.54896e-06 Final line search alpha, max atom move = 1 1.54896e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30074 | 0.30074 | 0.30074 | 0.0 | 82.55 Neigh | 0.02322 | 0.02322 | 0.02322 | 0.0 | 6.37 Comm | 0.011112 | 0.011112 | 0.011112 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.11 Other | | 0.02877 | | | 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 = 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 : 947615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947615 -515.71115 -515.71115 -338.21501 24.746951 -196.76743 -842.62454 -515.71115 0 947700 -515.71394 -515.71394 -15.701947 -24.853536 56.599104 -78.85141 -515.71394 0 947800 -515.71397 -515.71397 -0.16766352 1.0882809 -0.55565948 -1.035612 -515.71397 0 947900 -515.71397 -515.71397 0.51504712 0.64816679 0.4570803 0.43989428 -515.71397 0 948000 -515.71397 -515.71397 0.41510365 0.013051872 0.63399707 0.598262 -515.71397 0 948100 -515.71397 -515.71397 0.43312029 0.67118807 0.17189391 0.45627889 -515.71397 0 948200 -515.71397 -515.71397 0.070418237 0.19162213 0.17249769 -0.15286512 -515.71397 0 948300 -515.71397 -515.71397 0.10677587 0.13028046 0.14342942 0.046617743 -515.71397 0 948398 -515.71397 -515.71397 0.00058297067 0.0011960963 -0.0040053623 0.004558178 -515.71397 0 Loop time of 0.647148 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.711153015 -515.713973801 -515.713973801 Force two-norm initial, final = 0.718872 5.73006e-06 Force max component initial, final = 0.667528 3.61117e-06 Final line search alpha, max atom move = 1 3.61117e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54863 | 0.54863 | 0.54863 | 0.0 | 84.78 Neigh | 0.025838 | 0.025838 | 0.025838 | 0.0 | 3.99 Comm | 0.019108 | 0.019108 | 0.019108 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.05274 | | | 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: 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 = 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 : 948398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948398 -515.78056 -515.78056 -298.20238 56.032883 -170.07395 -780.56608 -515.78056 0 948400 -515.78067 -515.78067 -84.807538 -158.21769 -132.77506 36.570129 -515.78067 0 948500 -515.78277 -515.78277 2.9714226 9.0627924 -1.8580292 1.7095047 -515.78277 0 948600 -515.78278 -515.78278 -4.8758987 -1.3890044 -7.3044221 -5.9342696 -515.78278 0 948700 -515.78278 -515.78278 -0.6477866 -1.1909635 -0.003193477 -0.74920283 -515.78278 0 948800 -515.78278 -515.78278 1.1237596 1.4538381 0.52893503 1.3885056 -515.78278 0 948900 -515.78278 -515.78278 0.29598779 0.73382454 -0.0018306055 0.15596944 -515.78278 0 949000 -515.78278 -515.78278 0.019073429 0.023101309 -0.0046809085 0.038799886 -515.78278 0 949010 -515.78278 -515.78278 0.037608513 0.021891731 0.042676009 0.048257799 -515.78278 0 Loop time of 0.50856 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780561846 -515.782779985 -515.782779985 Force two-norm initial, final = 0.658894 6.60685e-05 Force max component initial, final = 0.618181 3.82215e-05 Final line search alpha, max atom move = 1 3.82215e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42968 | 0.42968 | 0.42968 | 0.0 | 84.49 Neigh | 0.021765 | 0.021765 | 0.021765 | 0.0 | 4.28 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 2.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.04139 | | | 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: 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 = 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 : 949010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949010 -515.82829 -515.82829 -281.94525 28.5052 -120.44418 -753.89678 -515.82829 0 949100 -515.82993 -515.82993 40.326801 -38.758167 -11.2323 170.97087 -515.82993 0 949200 -515.83 -515.83 4.129016 3.5393724 4.7668128 4.0808628 -515.83 0 949300 -515.83 -515.83 -1.0043042 4.1772396 -1.1962299 -5.9939223 -515.83 0 949400 -515.83 -515.83 -0.12861152 -0.1321778 -0.13713682 -0.11651992 -515.83 0 949500 -515.83 -515.83 -0.0019230426 -0.00093956504 0.014121766 -0.018951329 -515.83 0 949551 -515.83 -515.83 0.018409856 0.0086989897 0.032255383 0.014275195 -515.83 0 Loop time of 0.475022 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.828288391 -515.83000005 -515.83000005 Force two-norm initial, final = 0.619252 2.9017e-05 Force max component initial, final = 0.596893 2.55312e-05 Final line search alpha, max atom move = 1 2.55312e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38322 | 0.38322 | 0.38322 | 0.0 | 80.67 Neigh | 0.038426 | 0.038426 | 0.038426 | 0.0 | 8.09 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 3.15 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.03782 | | | 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: 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 = 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 : 949551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949551 -515.84842 -515.84842 -198.98232 -14.714851 -66.046825 -516.18529 -515.84842 0 949600 -515.84891 -515.84891 -38.335661 -27.756853 -62.217526 -25.032603 -515.84891 0 949700 -515.84897 -515.84897 -0.7066833 -0.6270691 -0.59233059 -0.9006502 -515.84897 0 949800 -515.84897 -515.84897 0.51023906 1.6997629 0.44434102 -0.61338676 -515.84897 0 949861 -515.84897 -515.84897 -0.044240952 -0.030905817 -0.035948506 -0.065868534 -515.84897 0 Loop time of 0.27868 on 1 procs for 310 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 = -515.848416584 -515.848966778 -515.848966778 Force two-norm initial, final = 0.417205 7.25315e-05 Force max component initial, final = 0.408565 5.21392e-05 Final line search alpha, max atom move = 1 5.21392e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2211 | 0.2211 | 0.2211 | 0.0 | 79.34 Neigh | 0.026454 | 0.026454 | 0.026454 | 0.0 | 9.49 Comm | 0.0090477 | 0.0090477 | 0.0090477 | 0.0 | 3.25 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.10 Other | | 0.02175 | | | 7.80 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: 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 = 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 : 949861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949861 -515.8349 -515.8349 -66.975967 -67.660897 -0.6734411 -132.59356 -515.8349 0 949900 -515.83494 -515.83494 -1.0474587 0.41030476 -1.8014911 -1.7511898 -515.83494 0 950000 -515.83494 -515.83494 -0.027273016 -0.055698254 -0.061206867 0.035086075 -515.83494 0 950096 -515.83494 -515.83494 0.002429018 0.0080670638 -0.0045148156 0.0037348059 -515.83494 0 Loop time of 0.190641 on 1 procs for 235 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 = -515.834902348 -515.834944865 -515.834944865 Force two-norm initial, final = 0.122513 8.61852e-06 Force max component initial, final = 0.104933 6.384e-06 Final line search alpha, max atom move = 1 6.384e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16371 | 0.16371 | 0.16371 | 0.0 | 85.87 Neigh | 0.005362 | 0.005362 | 0.005362 | 0.0 | 2.81 Comm | 0.0055079 | 0.0055079 | 0.0055079 | 0.0 | 2.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.11 Other | | 0.01583 | | | 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: 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 : 950096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950096 -515.78767 -515.78767 72.020759 -119.81655 67.380217 268.49861 -515.78767 0 950100 -515.78804 -515.78804 -307.34564 -399.63657 -260.76937 -261.63097 -515.78804 0 950200 -515.78821 -515.78821 -2.0253796 -0.87072219 -1.2274318 -3.9779849 -515.78821 0 950300 -515.78821 -515.78821 0.99442178 0.61359164 1.3781379 0.99153583 -515.78821 0 950391 -515.78821 -515.78821 0.016582159 0.047245056 0.023400535 -0.020899114 -515.78821 0 Loop time of 0.255064 on 1 procs for 295 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 = -515.787666323 -515.788212615 -515.788212615 Force two-norm initial, final = 0.264642 4.5596e-05 Force max component initial, final = 0.212478 3.73938e-05 Final line search alpha, max atom move = 1 3.73938e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21125 | 0.21125 | 0.21125 | 0.0 | 82.82 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 5.98 Comm | 0.0077529 | 0.0077529 | 0.0077529 | 0.0 | 3.04 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.11 Other | | 0.02048 | | | 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 = 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 : 950391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950391 -515.71251 -515.71251 214.56167 -130.95316 140.76328 633.87489 -515.71251 0 950400 -515.71378 -515.71378 -271.24365 50.034908 -343.05195 -520.71389 -515.71378 0 950500 -515.71433 -515.71433 -6.5133911 -6.5724664 9.501391 -22.469098 -515.71433 0 950600 -515.71434 -515.71434 -0.39098421 -0.47180761 -0.42592191 -0.2752231 -515.71434 0 950700 -515.71434 -515.71434 -0.10071305 -0.21320858 0.00065616169 -0.089586748 -515.71434 0 950800 -515.71434 -515.71434 0.0027212008 0.0033134368 -0.0035634557 0.0084136214 -515.71434 0 950900 -515.71434 -515.71434 1.2136695e-06 3.2504196e-05 0.00017841653 -0.00020727972 -515.71434 0 950945 -515.71434 -515.71434 9.635765e-06 -0.00041185215 -1.6132098e-05 0.00045689154 -515.71434 0 Loop time of 0.469189 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712510979 -515.714337711 -515.714337711 Force two-norm initial, final = 0.558033 4.88e-07 Force max component initial, final = 0.501655 3.6156e-07 Final line search alpha, max atom move = 1 3.6156e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39017 | 0.39017 | 0.39017 | 0.0 | 83.16 Neigh | 0.026328 | 0.026328 | 0.026328 | 0.0 | 5.61 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 3.03 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.03787 | | | 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 = 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 : 950945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950945 -515.61961 -515.61961 328.22558 -102.38222 186.16439 900.89458 -515.61961 0 951000 -515.62294 -515.62294 -39.443824 -14.067993 33.762699 -138.02618 -515.62294 0 951100 -515.62309 -515.62309 0.37388178 -0.72223766 -3.6446332 5.4885161 -515.62309 0 951200 -515.62309 -515.62309 0.32513991 0.34511268 0.70956016 -0.079253111 -515.62309 0 951300 -515.62309 -515.62309 -0.060449569 0.10635197 -0.061596299 -0.22610438 -515.62309 0 951400 -515.62309 -515.62309 -7.635587e-05 -0.00058639866 -0.0010090697 0.0013664008 -515.62309 0 951500 -515.62309 -515.62309 -3.3810299e-07 1.0409237e-05 -1.0714794e-05 -7.0875145e-07 -515.62309 0 951526 -515.62309 -515.62309 -1.7201997e-06 -2.7031031e-06 6.591578e-07 -3.1166537e-06 -515.62309 0 Loop time of 0.537074 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619609984 -515.623094887 -515.623094887 Force two-norm initial, final = 0.774334 3.40535e-09 Force max component initial, final = 0.713119 2.4669e-09 Final line search alpha, max atom move = 1 2.4669e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43602 | 0.43602 | 0.43602 | 0.0 | 81.18 Neigh | 0.039906 | 0.039906 | 0.039906 | 0.0 | 7.43 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.10 Other | | 0.04374 | | | 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: 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 = 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 : 951526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951526 -515.52103 -515.52103 425.6351 -20.625363 226.69523 1070.8354 -515.52103 0 951600 -515.52539 -515.52539 -22.016034 -39.435901 -7.3169226 -19.295278 -515.52539 0 951700 -515.52546 -515.52546 0.35266522 0.25838357 2.2952372 -1.4956251 -515.52546 0 951800 -515.52546 -515.52546 0.63716069 2.1980758 -0.075457976 -0.21113574 -515.52546 0 951900 -515.52546 -515.52546 0.84190414 1.4132885 0.37453847 0.73788542 -515.52546 0 952000 -515.52546 -515.52546 -0.11472617 -0.14559048 -0.18013906 -0.018448974 -515.52546 0 952100 -515.52546 -515.52546 -0.0095865047 -0.0009223517 -0.011718566 -0.016118596 -515.52546 0 952186 -515.52546 -515.52546 -0.0031362971 0.015605495 -0.015876125 -0.009138262 -515.52546 0 Loop time of 0.552662 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521028198 -515.525456928 -515.525456928 Force two-norm initial, final = 0.912436 1.99289e-05 Force max component initial, final = 0.847928 1.25755e-05 Final line search alpha, max atom move = 1 1.25755e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46811 | 0.46811 | 0.46811 | 0.0 | 84.70 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 4.26 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.04428 | | | 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 = 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 : 952186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952186 -515.57179 -515.57179 -301.34777 -132.12106 36.570908 -808.49317 -515.57179 0 952200 -515.57325 -515.57325 33.456172 300.23659 140.66649 -340.53456 -515.57325 0 952300 -515.57384 -515.57384 -7.9312771 -14.132793 17.044051 -26.705089 -515.57384 0 952400 -515.57385 -515.57385 -1.0395817 -0.47568325 -2.5324078 -0.11065411 -515.57385 0 952500 -515.57385 -515.57385 -0.56316342 0.81134148 -2.0846063 -0.41622546 -515.57385 0 952600 -515.57385 -515.57385 -0.56721785 -0.343195 -0.54068314 -0.8177754 -515.57385 0 952700 -515.57385 -515.57385 0.098027901 0.085229169 0.10881202 0.10004252 -515.57385 0 952800 -515.57385 -515.57385 0.0005236197 -0.0089343305 0.0027410307 0.0077641589 -515.57385 0 952900 -515.57385 -515.57385 -4.143097e-06 0.00025160131 4.6826992e-05 -0.0003108576 -515.57385 0 952985 -515.57385 -515.57385 1.2639568e-08 -1.7258601e-08 3.385739e-08 2.1319914e-08 -515.57385 0 Loop time of 0.671294 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 = -515.571794568 -515.573851955 -515.573851955 Force two-norm initial, final = 0.670254 1.72032e-10 Force max component initial, final = 0.640441 4.02908e-11 Final line search alpha, max atom move = 1 4.02908e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56272 | 0.56272 | 0.56272 | 0.0 | 83.83 Neigh | 0.034277 | 0.034277 | 0.034277 | 0.0 | 5.11 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.05354 | | | 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: 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 = 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 : 952985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952985 -515.47677 -515.47677 356.86055 -120.26025 135.04985 1055.792 -515.47677 0 953000 -515.47992 -515.47992 -52.256022 -54.019757 -167.45295 64.70464 -515.47992 0 953100 -515.48079 -515.48079 -2.495753 -6.7754455 -8.5992484 7.8874351 -515.48079 0 953200 -515.4808 -515.4808 1.3946569 1.4145848 0.88617589 1.8832101 -515.4808 0 953300 -515.4808 -515.4808 0.19842844 0.424637 0.33500175 -0.16435342 -515.4808 0 953400 -515.4808 -515.4808 -0.18910427 0.035416026 0.06414167 -0.66687051 -515.4808 0 953485 -515.4808 -515.4808 0.0010394406 -0.023169739 -0.0061666902 0.032454751 -515.4808 0 Loop time of 0.444185 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476774948 -515.480796184 -515.480796184 Force two-norm initial, final = 0.888577 4.8098e-05 Force max component initial, final = 0.836093 2.56992e-05 Final line search alpha, max atom move = 1 2.56992e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36456 | 0.36456 | 0.36456 | 0.0 | 82.07 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 6.82 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 3.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.03534 | | | 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 = 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 : 953485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953485 -515.39065 -515.39065 219.33169 -275.68638 8.5173976 925.16406 -515.39065 0 953500 -515.39309 -515.39309 20.140186 41.845987 26.183838 -7.6092675 -515.39309 0 953600 -515.39368 -515.39368 15.669681 16.1378 9.0026857 21.868557 -515.39368 0 953700 -515.39368 -515.39368 -0.99912761 -1.3649814 -1.2715725 -0.36082893 -515.39368 0 953800 -515.39368 -515.39368 -1.1994603 -1.441461 -2.078678 -0.078242021 -515.39368 0 953900 -515.39368 -515.39368 0.094247143 0.069533964 0.12675241 0.086455057 -515.39368 0 954000 -515.39368 -515.39368 -0.0065469642 0.090729503 -0.12452971 0.014159314 -515.39368 0 954040 -515.39368 -515.39368 -0.006007557 0.0021682138 -0.0091191228 -0.011071762 -515.39368 0 Loop time of 0.470683 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 = -515.390646991 -515.393680323 -515.393680323 Force two-norm initial, final = 0.799574 1.15225e-05 Force max component initial, final = 0.732902 8.76975e-06 Final line search alpha, max atom move = 1 8.76975e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39605 | 0.39605 | 0.39605 | 0.0 | 84.14 Neigh | 0.022215 | 0.022215 | 0.022215 | 0.0 | 4.72 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.97 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.11 Other | | 0.03781 | | | 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 = 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 : 954040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954040 -515.31355 -515.31355 217.76426 -155.20423 -32.213185 840.7102 -515.31355 0 954100 -515.31597 -515.31597 35.511987 90.564872 123.09975 -107.12866 -515.31597 0 954200 -515.31606 -515.31606 -1.7173016 -1.9048777 -1.7279081 -1.5191191 -515.31606 0 954300 -515.31606 -515.31606 -1.4384222 -2.9132233 -0.18992698 -1.2121164 -515.31606 0 954400 -515.31606 -515.31606 -0.035551858 -0.097054707 0.039277998 -0.048878865 -515.31606 0 954500 -515.31606 -515.31606 -0.00040252458 0.00026612145 -0.0022915804 0.00081788524 -515.31606 0 954577 -515.31606 -515.31606 1.3139939e-05 4.7701192e-05 -1.764624e-05 9.3648643e-06 -515.31606 0 Loop time of 0.467089 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313548404 -515.31606254 -515.31606254 Force two-norm initial, final = 0.711054 4.51926e-08 Force max component initial, final = 0.666159 3.7808e-08 Final line search alpha, max atom move = 1 3.7808e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38922 | 0.38922 | 0.38922 | 0.0 | 83.33 Neigh | 0.025517 | 0.025517 | 0.025517 | 0.0 | 5.46 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 2.98 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.03784 | | | 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: 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 = 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 : 954577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954577 -515.25182 -515.25182 280.98307 71.670575 -28.359183 799.63781 -515.25182 0 954600 -515.25377 -515.25377 -42.115184 -43.031381 4.2715939 -87.585766 -515.25377 0 954700 -515.25403 -515.25403 -5.3367695 -27.946219 20.540147 -8.6042363 -515.25403 0 954800 -515.25405 -515.25405 0.34312182 0.062563883 0.11891705 0.84788454 -515.25405 0 954900 -515.25405 -515.25405 0.67748594 0.56103573 1.1412877 0.33013436 -515.25405 0 955000 -515.25405 -515.25405 0.49563081 1.7756867 -0.15205973 -0.13673451 -515.25405 0 955100 -515.25405 -515.25405 0.0029425679 0.0038090305 0.0023016389 0.0027170342 -515.25405 0 955194 -515.25405 -515.25405 -2.8812429e-05 -0.00019944917 -0.00014496629 0.00025797817 -515.25405 0 Loop time of 0.535826 on 1 procs for 617 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 = -515.25181711 -515.254046891 -515.254046891 Force two-norm initial, final = 0.666516 2.83605e-07 Force max component initial, final = 0.63376 2.04457e-07 Final line search alpha, max atom move = 1 2.04457e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4359 | 0.4359 | 0.4359 | 0.0 | 81.35 Neigh | 0.041114 | 0.041114 | 0.041114 | 0.0 | 7.67 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 3.07 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.04171 | | | 7.78 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: 19510 ave 19510 max 19510 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 = 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 : 955194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955194 -515.20971 -515.20971 275.97476 138.45676 -17.588384 707.05592 -515.20971 0 955200 -515.21064 -515.21064 -38.188235 33.243418 -52.283343 -95.524781 -515.21064 0 955300 -515.21132 -515.21132 0.60509738 17.205505 -15.081091 -0.30912142 -515.21132 0 955400 -515.21133 -515.21133 -0.75282907 -0.94186281 -0.73610125 -0.58052315 -515.21133 0 955500 -515.21133 -515.21133 0.28408087 0.65333316 0.26851803 -0.069608594 -515.21133 0 955600 -515.21133 -515.21133 -0.26306932 0.083873956 -1.0181894 0.14510748 -515.21133 0 955663 -515.21133 -515.21133 -6.5731028e-05 0.0026201183 -0.0029619929 0.00014468152 -515.21133 0 Loop time of 0.445618 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20970736 -515.211332666 -515.211332666 Force two-norm initial, final = 0.593518 6.92706e-06 Force max component initial, final = 0.560535 2.34896e-06 Final line search alpha, max atom move = 1 2.34896e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36424 | 0.36424 | 0.36424 | 0.0 | 81.74 Neigh | 0.031001 | 0.031001 | 0.031001 | 0.0 | 6.96 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 3.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.10 Other | | 0.03623 | | | 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 = 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 : 955663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955663 -515.18424 -515.18424 143.00776 -78.841072 -13.443324 521.30769 -515.18424 0 955700 -515.18493 -515.18493 -3.4337976 -8.3971082 1.9927624 -3.8970469 -515.18493 0 955800 -515.185 -515.185 0.3475909 0.46417716 0.33947316 0.23912239 -515.185 0 955900 -515.185 -515.185 0.18939809 -0.070739666 1.4137296 -0.77479566 -515.185 0 956000 -515.185 -515.185 0.034943367 0.033461608 0.067980284 0.0033882085 -515.185 0 956100 -515.185 -515.185 7.5423194e-05 0.0002132765 0.00021102653 -0.00019803345 -515.185 0 956135 -515.185 -515.185 3.7918717e-06 -1.4789813e-05 -6.9585415e-06 3.312397e-05 -515.185 0 Loop time of 0.403122 on 1 procs for 472 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.184244441 -515.185004524 -515.185004524 Force two-norm initial, final = 0.430163 1.05266e-07 Force max component initial, final = 0.413385 3.05063e-08 Final line search alpha, max atom move = 1 3.05063e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3351 | 0.3351 | 0.3351 | 0.0 | 83.13 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 5.86 Comm | 0.012008 | 0.012008 | 0.012008 | 0.0 | 2.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.11 Other | | 0.03187 | | | 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 = 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 : 956135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956135 -515.17175 -515.17175 117.47508 -49.563917 -3.993231 405.98237 -515.17175 0 956200 -515.17211 -515.17211 3.2306048 7.184712 0.50015423 2.0069481 -515.17211 0 956300 -515.17212 -515.17212 0.62380218 0.73962351 0.65463755 0.47714547 -515.17212 0 956400 -515.17212 -515.17212 -0.049711316 0.0075733035 0.021855612 -0.17856286 -515.17212 0 956500 -515.17212 -515.17212 -0.0011130185 -0.0046277043 -0.0089242597 0.010212908 -515.17212 0 956600 -515.17212 -515.17212 3.0084016e-07 -2.0881473e-06 3.3678368e-06 -3.7716898e-07 -515.17212 0 956603 -515.17212 -515.17212 0.00011240643 -8.9617305e-06 0.00025775559 8.8425414e-05 -515.17212 0 Loop time of 0.39815 on 1 procs for 468 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 = -515.171749535 -515.17212138 -515.17212138 Force two-norm initial, final = 0.329898 2.17097e-07 Force max component initial, final = 0.321984 2.04456e-07 Final line search alpha, max atom move = 1 2.04456e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33186 | 0.33186 | 0.33186 | 0.0 | 83.35 Neigh | 0.022434 | 0.022434 | 0.022434 | 0.0 | 5.63 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 2.99 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03142 | | | 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: 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 : 956603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956603 -515.17269 -515.17269 114.44845 41.304503 6.567663 295.47319 -515.17269 0 956700 -515.17283 -515.17283 -4.0386835 -7.1067829 -5.4266689 0.41740126 -515.17283 0 956800 -515.17283 -515.17283 0.65596691 -0.15098898 0.83295319 1.2859365 -515.17283 0 956900 -515.17283 -515.17283 0.38803406 -0.066842058 0.57162369 0.65932055 -515.17283 0 957000 -515.17283 -515.17283 0.035880451 0.036234716 0.097246071 -0.025839435 -515.17283 0 957079 -515.17283 -515.17283 -0.0021126535 -0.00094138007 -0.001291647 -0.0041049335 -515.17283 0 Loop time of 0.402311 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 = -515.172686246 -515.172828782 -515.172828782 Force two-norm initial, final = 0.238286 9.85125e-06 Force max component initial, final = 0.234368 3.25594e-06 Final line search alpha, max atom move = 1 3.25594e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3472 | 0.3472 | 0.3472 | 0.0 | 86.30 Neigh | 0.0098889 | 0.0098889 | 0.0098889 | 0.0 | 2.46 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 2.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.11 Other | | 0.03329 | | | 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: 19518 ave 19518 max 19518 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 : 957079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957079 -515.18692 -515.18692 101.75847 127.99356 17.98774 159.29412 -515.18692 0 957100 -515.18696 -515.18696 7.6515137 -7.8456357 11.856554 18.943623 -515.18696 0 957200 -515.18696 -515.18696 0.025121591 0.049188138 0.13297214 -0.10679551 -515.18696 0 957300 -515.18696 -515.18696 0.03050598 -0.074080522 0.0034696659 0.1621288 -515.18696 0 957331 -515.18696 -515.18696 -0.001908321 -0.0021790899 -0.0021109921 -0.0014348812 -515.18696 0 Loop time of 0.208513 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 = -515.186920611 -515.186964485 -515.186964485 Force two-norm initial, final = 0.165115 3.3684e-06 Force max component initial, final = 0.126364 1.72866e-06 Final line search alpha, max atom move = 1 1.72866e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18026 | 0.18026 | 0.18026 | 0.0 | 86.45 Neigh | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 2.58 Comm | 0.0058444 | 0.0058444 | 0.0058444 | 0.0 | 2.80 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.11 Other | | 0.01674 | | | 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 = 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 : 957331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957331 -515.21381 -515.21381 58.582535 172.99003 30.136317 -27.378741 -515.21381 0 957400 -515.21395 -515.21395 -8.0156462 -7.2670677 -11.705406 -5.0744648 -515.21395 0 957500 -515.21395 -515.21395 -0.017479733 -0.0058526657 -0.010901368 -0.035685164 -515.21395 0 957562 -515.21395 -515.21395 -0.00036205511 -0.00063896962 -0.00045755299 1.0357264e-05 -515.21395 0 Loop time of 0.203946 on 1 procs for 231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213806844 -515.213946707 -515.213946707 Force two-norm initial, final = 0.154479 8.71024e-07 Force max component initial, final = 0.137237 5.06887e-07 Final line search alpha, max atom move = 1 5.06887e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17632 | 0.17632 | 0.17632 | 0.0 | 86.45 Neigh | 0.004652 | 0.004652 | 0.004652 | 0.0 | 2.28 Comm | 0.0057096 | 0.0057096 | 0.0057096 | 0.0 | 2.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.11 Other | | 0.017 | | | 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 = 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 : 957562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957562 -515.25482 -515.25482 -112.05147 -38.83521 36.993779 -334.31297 -515.25482 0 957600 -515.25555 -515.25555 -7.3666265 -32.930051 5.0215238 5.8086474 -515.25555 0 957700 -515.25558 -515.25558 -1.162613 8.1929586 -4.9976607 -6.683137 -515.25558 0 957800 -515.25559 -515.25559 3.1213282 2.1363888 5.6432195 1.5843763 -515.25559 0 957900 -515.25559 -515.25559 -0.40544808 -0.89334416 -1.0221355 0.69913541 -515.25559 0 958000 -515.25559 -515.25559 -0.14256184 0.281506 -0.59436633 -0.11482518 -515.25559 0 958100 -515.25559 -515.25559 -0.015196289 -0.0080340524 -0.034085742 -0.0034690716 -515.25559 0 958152 -515.25559 -515.25559 -0.0017588878 0.0044547235 -0.0018365738 -0.007894813 -515.25559 0 Loop time of 0.526823 on 1 procs for 590 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 = -515.254823463 -515.255586147 -515.255586147 Force two-norm initial, final = 0.294917 8.05608e-06 Force max component initial, final = 0.26522 6.26321e-06 Final line search alpha, max atom move = 1 6.26321e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43709 | 0.43709 | 0.43709 | 0.0 | 82.97 Neigh | 0.030795 | 0.030795 | 0.030795 | 0.0 | 5.85 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 3.06 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04219 | | | 8.01 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: 19494 ave 19494 max 19494 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 = 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 : 958152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958152 -515.31365 -515.31365 -214.74034 -87.234251 43.823802 -600.81057 -515.31365 0 958200 -515.31528 -515.31528 7.2914373 2.8392843 23.26874 -4.2337123 -515.31528 0 958300 -515.31533 -515.31533 3.9865179 -0.160772 2.6627015 9.457624 -515.31533 0 958400 -515.31534 -515.31534 -2.8718454 -1.3152094 -4.156226 -3.1441008 -515.31534 0 958500 -515.31534 -515.31534 -0.40606879 -0.51668259 -0.27792043 -0.42360334 -515.31534 0 958600 -515.31534 -515.31534 -0.15779743 -0.076765201 -0.26146678 -0.13516032 -515.31534 0 958627 -515.31534 -515.31534 0.00098540495 -0.0012159275 0.0020350338 0.0021371086 -515.31534 0 Loop time of 0.413764 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313654435 -515.315335195 -515.315335195 Force two-norm initial, final = 0.511393 6.98164e-06 Force max component initial, final = 0.476572 1.71195e-06 Final line search alpha, max atom move = 1 1.71195e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34834 | 0.34834 | 0.34834 | 0.0 | 84.19 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 4.63 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 2.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.10 Other | | 0.03362 | | | 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: 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 : 958627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958627 -515.38841 -515.38841 -208.69296 86.965495 43.567142 -756.61152 -515.38841 0 958700 -515.39065 -515.39065 31.72301 -27.930358 45.417596 77.681792 -515.39065 0 958800 -515.39072 -515.39072 2.050604 4.9409795 2.4075071 -1.1966747 -515.39072 0 958900 -515.39072 -515.39072 0.051617145 0.18043047 0.11121965 -0.13679868 -515.39072 0 959000 -515.39072 -515.39072 -0.015284978 -0.055756655 0.020627818 -0.010726099 -515.39072 0 959098 -515.39072 -515.39072 -0.00051034305 -0.00061051275 -0.00051939645 -0.00040111994 -515.39072 0 Loop time of 0.423627 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.388411351 -515.390723483 -515.390723483 Force two-norm initial, final = 0.63469 7.56861e-07 Force max component initial, final = 0.600015 4.84015e-07 Final line search alpha, max atom move = 1 4.84015e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34775 | 0.34775 | 0.34775 | 0.0 | 82.09 Neigh | 0.029591 | 0.029591 | 0.029591 | 0.0 | 6.99 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 3.02 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.03298 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 959098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959098 -515.47286 -515.47286 -206.27012 221.21794 11.448723 -851.47702 -515.47286 0 959100 -515.47301 -515.47301 -129.5234 -194.24053 -179.0617 -15.26796 -515.47301 0 959200 -515.47564 -515.47564 -3.7487767 -6.6136694 -1.2904198 -3.3422407 -515.47564 0 959300 -515.47565 -515.47565 5.7936881 5.6941985 7.6964029 3.990463 -515.47565 0 959400 -515.47565 -515.47565 0.063204863 -0.19400784 0.1986698 0.18495263 -515.47565 0 959500 -515.47565 -515.47565 -0.00013777094 0.058438784 0.061955355 -0.12080745 -515.47565 0 959532 -515.47565 -515.47565 -0.019511106 -0.0044446053 -0.012825171 -0.041263541 -515.47565 0 Loop time of 0.385469 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472855212 -515.475652978 -515.475652978 Force two-norm initial, final = 0.727872 4.07665e-05 Force max component initial, final = 0.675083 3.27194e-05 Final line search alpha, max atom move = 1 3.27194e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31634 | 0.31634 | 0.31634 | 0.0 | 82.07 Neigh | 0.027249 | 0.027249 | 0.027249 | 0.0 | 7.07 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.00 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.02987 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 959532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959532 -515.56167 -515.56167 -331.96588 69.140647 -107.30497 -957.73333 -515.56167 0 959600 -515.56509 -515.56509 10.578583 8.4910536 10.084838 13.159859 -515.56509 0 959700 -515.56523 -515.56523 -0.22891264 -0.67579058 0.40915821 -0.42010555 -515.56523 0 959800 -515.56523 -515.56523 -0.11013325 -0.08097135 -0.057340801 -0.1920876 -515.56523 0 959900 -515.56523 -515.56523 -0.0015724633 -0.015166712 -0.0070881021 0.017537424 -515.56523 0 959905 -515.56523 -515.56523 0.11308488 0.13332287 0.1531379 0.05279386 -515.56523 0 Loop time of 0.321844 on 1 procs for 373 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 = -515.56166733 -515.56522773 -515.56522773 Force two-norm initial, final = 0.801192 0.00016792 Force max component initial, final = 0.759139 0.000121346 Final line search alpha, max atom move = 1 0.000121346 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26823 | 0.26823 | 0.26823 | 0.0 | 83.34 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 5.73 Comm | 0.0096173 | 0.0096173 | 0.0096173 | 0.0 | 2.99 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.11 Other | | 0.02513 | | | 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: 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 = 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 : 959905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959905 -515.65153 -515.65153 -394.66892 -30.202827 -196.90903 -956.8949 -515.65153 0 960000 -515.65508 -515.65508 -32.093836 -56.035423 16.900226 -57.146312 -515.65508 0 960100 -515.65512 -515.65512 6.8112655 11.235622 2.9995437 6.1986309 -515.65512 0 960200 -515.65512 -515.65512 -0.9893983 -1.0854925 1.4035062 -3.2862086 -515.65512 0 960300 -515.65512 -515.65512 -0.050491945 -0.22419415 0.4152676 -0.34254929 -515.65512 0 960400 -515.65512 -515.65512 -0.0052403684 0.0035751652 -0.033021726 0.013725456 -515.65512 0 960500 -515.65512 -515.65512 0.010830583 0.017090136 0.0084922268 0.0069093853 -515.65512 0 960522 -515.65512 -515.65512 -0.0031504788 0.0007433506 0.001846811 -0.012041598 -515.65512 0 Loop time of 0.594271 on 1 procs for 617 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651527873 -515.655124662 -515.655124662 Force two-norm initial, final = 0.811222 1.155e-05 Force max component initial, final = 0.758225 9.54191e-06 Final line search alpha, max atom move = 1 9.54191e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48721 | 0.48721 | 0.48721 | 0.0 | 81.98 Neigh | 0.039997 | 0.039997 | 0.039997 | 0.0 | 6.73 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 3.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.11 Other | | 0.04827 | | | 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: 19518 ave 19518 max 19518 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 : 960522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960522 -515.73338 -515.73338 -333.69603 26.544361 -181.75771 -845.87474 -515.73338 0 960600 -515.73615 -515.73615 1.2558115 -34.037123 33.901628 3.9029288 -515.73615 0 960700 -515.7362 -515.7362 -0.39487983 1.6837927 -1.4482692 -1.4201629 -515.7362 0 960800 -515.7362 -515.7362 -1.6358355 -2.6249503 -0.10731797 -2.1752381 -515.7362 0 960900 -515.7362 -515.7362 -0.047511355 -0.077604886 -0.071630597 0.0067014177 -515.7362 0 961000 -515.7362 -515.7362 -0.0038715299 0.0028098897 -0.00020688182 -0.014217598 -515.7362 0 961100 -515.7362 -515.7362 -0.00019634219 -0.00012882788 0.00032262655 -0.00078282525 -515.7362 0 961165 -515.7362 -515.7362 2.2068309e-06 -2.1140597e-06 1.04653e-06 7.6880225e-06 -515.7362 0 Loop time of 0.646902 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733381193 -515.736201872 -515.736201872 Force two-norm initial, final = 0.717514 7.91531e-09 Force max component initial, final = 0.670021 6.09011e-09 Final line search alpha, max atom move = 1 6.09011e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54023 | 0.54023 | 0.54023 | 0.0 | 83.51 Neigh | 0.031596 | 0.031596 | 0.031596 | 0.0 | 4.88 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.11 Other | | 0.05494 | | | 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: 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 = 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 : 961165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961165 -515.79787 -515.79787 -323.03587 25.59031 -135.09995 -859.59799 -515.79787 0 961200 -515.80005 -515.80005 26.97662 45.520679 -1.1828957 36.592078 -515.80005 0 961300 -515.80031 -515.80031 -3.7584097 -10.578575 6.9728217 -7.6694759 -515.80031 0 961400 -515.80031 -515.80031 -2.743168 -1.8625567 -0.46552672 -5.9014207 -515.80031 0 961500 -515.80031 -515.80031 -0.22765336 0.13918508 -0.64962348 -0.1725217 -515.80031 0 961600 -515.80031 -515.80031 -0.096225014 -0.088021487 -0.13821129 -0.062442267 -515.80031 0 961700 -515.80031 -515.80031 -0.019720607 -0.025109703 -0.023361469 -0.010690651 -515.80031 0 961800 -515.80031 -515.80031 -0.0088372015 -0.010432792 -0.017031292 0.000952479 -515.80031 0 961900 -515.80031 -515.80031 -0.00026668691 5.3937174e-05 0.001051009 -0.0019050069 -515.80031 0 962000 -515.80031 -515.80031 -2.7713646e-06 -3.1126945e-06 -2.6987973e-06 -2.502602e-06 -515.80031 0 962012 -515.80031 -515.80031 -2.1597349e-07 2.27579e-07 -1.0897099e-06 2.1421039e-07 -515.80031 0 Loop time of 0.881961 on 1 procs for 847 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 = -515.797870564 -515.800312926 -515.800312926 Force two-norm initial, final = 0.71099 9.03863e-10 Force max component initial, final = 0.680685 8.62646e-10 Final line search alpha, max atom move = 1 8.62646e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73395 | 0.73395 | 0.73395 | 0.0 | 83.22 Neigh | 0.051524 | 0.051524 | 0.051524 | 0.0 | 5.84 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07123 | | | 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: 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 = 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 : 962012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962012 -515.8392 -515.8392 -269.19003 -0.2939931 -75.49107 -731.78502 -515.8392 0 962100 -515.8406 -515.8406 15.819262 9.6167682 34.971213 2.8698044 -515.8406 0 962200 -515.84063 -515.84063 -0.52397846 -0.85021405 -0.94691184 0.22519052 -515.84063 0 962300 -515.84063 -515.84063 -0.24544062 -0.43950427 -0.19946973 -0.097347851 -515.84063 0 962400 -515.84063 -515.84063 0.13076488 0.10814659 0.16016803 0.12398002 -515.84063 0 962496 -515.84063 -515.84063 -0.00046641186 -0.00040859018 0.0036629872 -0.0046536326 -515.84063 0 Loop time of 0.432125 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 = -515.839196231 -515.840632822 -515.840632822 Force two-norm initial, final = 0.594281 7.99728e-06 Force max component initial, final = 0.579283 3.68418e-06 Final line search alpha, max atom move = 1 3.68418e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3616 | 0.3616 | 0.3616 | 0.0 | 83.68 Neigh | 0.022415 | 0.022415 | 0.022415 | 0.0 | 5.19 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 2.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.10 Other | | 0.03496 | | | 8.09 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: 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 : 962496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962496 -515.84985 -515.84985 -156.08057 -49.757078 -18.720194 -399.76445 -515.84985 0 962500 -515.84992 -515.84992 -315.6296 -295.2478 -356.95979 -294.68121 -515.84992 0 962600 -515.85013 -515.85013 -0.28789388 0.17942725 -0.10301921 -0.94008969 -515.85013 0 962700 -515.85013 -515.85013 -1.7296126 -0.61594377 -1.8845395 -2.6883547 -515.85013 0 962800 -515.85013 -515.85013 0.096433834 -0.58578969 0.17441067 0.70068052 -515.85013 0 962900 -515.85013 -515.85013 0.0071618218 -0.095040336 -0.11238575 0.22891155 -515.85013 0 962981 -515.85013 -515.85013 -0.00012039433 -0.0006929046 0.00033632445 -4.6028308e-06 -515.85013 0 Loop time of 0.420183 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849853776 -515.850134204 -515.850134204 Force two-norm initial, final = 0.32202 2.84743e-06 Force max component initial, final = 0.316377 6.25674e-07 Final line search alpha, max atom move = 1 6.25674e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35604 | 0.35604 | 0.35604 | 0.0 | 84.73 Neigh | 0.017402 | 0.017402 | 0.017402 | 0.0 | 4.14 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 2.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.12 Other | | 0.03399 | | | 8.09 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: 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 = 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 : 962981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962981 -515.82557 -515.82557 -17.109746 -107.57128 47.89092 8.3511219 -515.82557 0 963000 -515.82567 -515.82567 -4.7743943 -9.1398557 0.48645779 -5.6697851 -515.82567 0 963100 -515.82567 -515.82567 -0.29491165 -0.20513882 -0.071940574 -0.60765556 -515.82567 0 963200 -515.82567 -515.82567 -0.1493397 0.04751798 -0.20541098 -0.29012609 -515.82567 0 963300 -515.82567 -515.82567 -0.019181467 0.016114206 -0.057631366 -0.016027242 -515.82567 0 963400 -515.82567 -515.82567 9.4221874e-06 -2.3669687e-05 4.1850954e-05 1.0085295e-05 -515.82567 0 963500 -515.82567 -515.82567 -4.3788652e-08 1.4934424e-07 9.0539184e-08 -3.7124938e-07 -515.82567 0 963551 -515.82567 -515.82567 -1.7978279e-08 -5.2467643e-08 -1.6156427e-08 1.4689233e-08 -515.82567 0 Loop time of 0.493988 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825572556 -515.825666874 -515.825666874 Force two-norm initial, final = 0.108919 7.09021e-11 Force max component initial, final = 0.0851229 4.15208e-11 Final line search alpha, max atom move = 1 4.15208e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43615 | 0.43615 | 0.43615 | 0.0 | 88.29 Neigh | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 0.65 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 2.71 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04063 | | | 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: 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 = 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 : 963551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963551 -515.76869 -515.76869 121.27043 -151.54941 114.91316 400.44753 -515.76869 0 963600 -515.76955 -515.76955 6.206057 2.6833605 7.0003322 8.9344784 -515.76955 0 963700 -515.76958 -515.76958 0.18374725 -0.11041373 0.0029936622 0.65866181 -515.76958 0 963800 -515.76958 -515.76958 -0.25192564 -0.77454097 0.97900258 -0.96023854 -515.76958 0 963900 -515.76958 -515.76958 -0.010186405 -0.047225032 0.58628453 -0.56961871 -515.76958 0 964000 -515.76958 -515.76958 -0.019302159 -0.11163075 -0.035598788 0.08932306 -515.76958 0 964035 -515.76958 -515.76958 0.080276781 0.17081646 0.11808304 -0.04806915 -515.76958 0 Loop time of 0.413811 on 1 procs for 484 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768691358 -515.769576158 -515.769576158 Force two-norm initial, final = 0.377129 0.000170706 Force max component initial, final = 0.316881 0.000135201 Final line search alpha, max atom move = 1 0.000135201 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34867 | 0.34867 | 0.34867 | 0.0 | 84.26 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 4.95 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 2.87 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.03225 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 964035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964035 -515.68692 -515.68692 264.66095 -137.94267 186.78166 745.14385 -515.68692 0 964100 -515.68914 -515.68914 7.6943964 -27.80297 25.001362 25.884797 -515.68914 0 964200 -515.68921 -515.68921 -3.4395318 -0.88067822 -9.7104243 0.27250699 -515.68921 0 964300 -515.68921 -515.68921 0.44032353 -0.92735229 3.3934227 -1.1450998 -515.68921 0 964400 -515.68921 -515.68921 0.48121214 1.2395702 -2.8597515 3.0638177 -515.68921 0 964500 -515.68921 -515.68921 -0.0071319324 -0.0093407239 -0.0099086991 -0.0021463743 -515.68921 0 964600 -515.68921 -515.68921 -3.5517261e-05 -1.4762534e-05 -3.3316413e-05 -5.8472835e-05 -515.68921 0 964696 -515.68921 -515.68921 -2.8505579e-06 -8.9797292e-06 -2.4403201e-05 2.4831257e-05 -515.68921 0 Loop time of 0.574942 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686916173 -515.689213643 -515.689213643 Force two-norm initial, final = 0.652602 2.89213e-08 Force max component initial, final = 0.58971 1.965e-08 Final line search alpha, max atom move = 1 1.965e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 83.51 Neigh | 0.032196 | 0.032196 | 0.032196 | 0.0 | 5.60 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 3.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.10 Other | | 0.04458 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 964696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964696 -515.59159 -515.59159 367.42244 -90.160746 217.11135 975.31673 -515.59159 0 964700 -515.59273 -515.59273 -755.54255 -1208.5944 -1489.3831 431.3499 -515.59273 0 964800 -515.59545 -515.59545 12.390685 -17.123866 25.058683 29.237238 -515.59545 0 964900 -515.59547 -515.59547 1.1883702 -2.1236159 5.325303 0.36342361 -515.59547 0 965000 -515.59547 -515.59547 -0.15995559 -0.59548838 -0.24831518 0.3639368 -515.59547 0 965097 -515.59547 -515.59547 0.063514743 0.069892275 0.065686954 0.054964998 -515.59547 0 Loop time of 0.353237 on 1 procs for 401 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 = -515.591590285 -515.595473932 -515.595473932 Force two-norm initial, final = 0.836163 8.79894e-05 Force max component initial, final = 0.772055 5.53535e-05 Final line search alpha, max atom move = 1 5.53535e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28531 | 0.28531 | 0.28531 | 0.0 | 80.77 Neigh | 0.029774 | 0.029774 | 0.029774 | 0.0 | 8.43 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 3.09 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.02684 | | | 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: 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 = 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 : 965097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965097 -515.49485 -515.49485 412.91477 -47.93672 203.85019 1082.8308 -515.49485 0 965100 -515.49541 -515.49541 713.01716 515.52393 308.05441 1315.4731 -515.49541 0 965200 -515.49919 -515.49919 -9.5321941 -19.06105 4.5582591 -14.093792 -515.49919 0 965300 -515.49922 -515.49922 2.0840111 1.3507869 2.1819278 2.7193184 -515.49922 0 965400 -515.49922 -515.49922 4.0144699 2.2961634 3.1644745 6.5827718 -515.49922 0 965500 -515.49923 -515.49923 0.04428449 0.012946311 0.13254056 -0.012633406 -515.49923 0 965600 -515.49923 -515.49923 0.26730324 0.32006936 0.098165009 0.38367535 -515.49923 0 965660 -515.49923 -515.49923 -0.0049850994 0.020195994 -0.04823609 0.013084797 -515.49923 0 Loop time of 0.495458 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.494852424 -515.499225746 -515.499225746 Force two-norm initial, final = 0.917056 4.46795e-05 Force max component initial, final = 0.857478 3.82104e-05 Final line search alpha, max atom move = 1 3.82104e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41138 | 0.41138 | 0.41138 | 0.0 | 83.03 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 5.98 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03906 | | | 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: 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 = 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 : 965660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965660 -515.40324 -515.40324 268.63211 -223.2618 61.495392 967.66275 -515.40324 0 965700 -515.40646 -515.40646 7.6432221 -72.618057 165.4631 -69.915381 -515.40646 0 965800 -515.40668 -515.40668 -30.304332 -36.744158 -37.261592 -16.907248 -515.40668 0 965900 -515.40668 -515.40668 -0.57393341 -1.191514 1.0750987 -1.605385 -515.40668 0 966000 -515.40668 -515.40668 0.039671059 -0.38474315 0.027706808 0.47604952 -515.40668 0 966100 -515.40668 -515.40668 -0.16786084 -0.18765037 0.045317067 -0.36124923 -515.40668 0 966193 -515.40668 -515.40668 0.00060633401 0.0012270297 0.0014236824 -0.00083171008 -515.40668 0 Loop time of 0.4707 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 = -515.403238698 -515.406681576 -515.406681576 Force two-norm initial, final = 0.827521 3.92454e-06 Force max component initial, final = 0.76657 1.12812e-06 Final line search alpha, max atom move = 1 1.12812e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39074 | 0.39074 | 0.39074 | 0.0 | 83.01 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 5.98 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 2.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.03717 | | | 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 = 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 : 966193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966193 -515.31822 -515.31822 194.01695 -236.49935 -34.840109 853.39032 -515.31822 0 966200 -515.31999 -515.31999 -26.773273 -149.5387 -108.06804 177.28692 -515.31999 0 966300 -515.32091 -515.32091 40.230022 34.790696 107.42543 -21.526064 -515.32091 0 966400 -515.32093 -515.32093 0.095418774 2.6911777 -3.0059195 0.60099814 -515.32093 0 966500 -515.32093 -515.32093 0.14240971 0.28942498 0.19741459 -0.059610421 -515.32093 0 966587 -515.32093 -515.32093 0.00021397336 0.00039503393 -0.00012217734 0.00036906351 -515.32093 0 Loop time of 0.357812 on 1 procs for 394 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 = -515.318224806 -515.32092757 -515.32092757 Force two-norm initial, final = 0.737409 4.12105e-06 Force max component initial, final = 0.676228 9.14087e-07 Final line search alpha, max atom move = 1 9.14087e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28245 | 0.28245 | 0.28245 | 0.0 | 78.94 Neigh | 0.036633 | 0.036633 | 0.036633 | 0.0 | 10.24 Comm | 0.011363 | 0.011363 | 0.011363 | 0.0 | 3.18 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.02695 | | | 7.53 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: 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 = 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 : 966587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966587 -515.24587 -515.24587 243.84498 -34.71038 -51.940291 818.18561 -515.24587 0 966600 -515.24774 -515.24774 209.94889 431.88884 -39.875494 237.83332 -515.24774 0 966700 -515.24828 -515.24828 -8.1969615 -13.476475 -1.5785393 -9.5358697 -515.24828 0 966800 -515.2483 -515.2483 1.8219685 2.3628644 3.3061613 -0.20312027 -515.2483 0 966900 -515.2483 -515.2483 -0.77311912 -0.16912892 -2.4154664 0.26523796 -515.2483 0 967000 -515.2483 -515.2483 -0.32625929 -0.58744146 -0.12150596 -0.26983044 -515.2483 0 967088 -515.2483 -515.2483 -0.0043110266 -0.0029522701 -0.0046886558 -0.0052921539 -515.2483 0 Loop time of 0.441626 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 = -515.245865945 -515.248297259 -515.248297259 Force two-norm initial, final = 0.682996 6.0967e-06 Force max component initial, final = 0.648474 4.19418e-06 Final line search alpha, max atom move = 1 4.19418e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 81.93 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 7.00 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 3.08 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.03479 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 967088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967088 -515.19245 -515.19245 290.72373 147.26296 -43.072895 767.98113 -515.19245 0 967100 -515.19394 -515.19394 12.489406 52.89025 -57.570789 42.148756 -515.19394 0 967200 -515.19447 -515.19447 -2.1248816 -2.9458548 -2.9787955 -0.44999449 -515.19447 0 967300 -515.19449 -515.19449 -1.213379 -1.8424277 -0.046687818 -1.7510216 -515.19449 0 967400 -515.19449 -515.19449 0.28921661 1.5764108 -1.4923154 0.78355442 -515.19449 0 967500 -515.19449 -515.19449 0.0079277382 0.0076618888 -0.0066678332 0.022789159 -515.19449 0 967506 -515.19449 -515.19449 -0.001943026 0.0025918024 -0.036178537 0.027757657 -515.19449 0 Loop time of 0.364258 on 1 procs for 418 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 = -515.19244822 -515.194487655 -515.194487655 Force two-norm initial, final = 0.647273 3.73298e-05 Force max component initial, final = 0.608839 2.8692e-05 Final line search alpha, max atom move = 1 2.8692e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30025 | 0.30025 | 0.30025 | 0.0 | 82.43 Neigh | 0.024505 | 0.024505 | 0.024505 | 0.0 | 6.73 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 3.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.0281 | | | 7.71 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: 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 : 967506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967506 -515.15869 -515.15869 199.408 22.243827 -33.226307 609.20648 -515.15869 0 967600 -515.1598 -515.1598 -10.949713 21.994065 -49.914019 -4.9291852 -515.1598 0 967700 -515.15983 -515.15983 3.2319531 7.5207348 2.5926129 -0.41748834 -515.15983 0 967800 -515.15984 -515.15984 0.047939099 0.33924723 0.54956425 -0.74499418 -515.15984 0 967900 -515.15984 -515.15984 -0.05141451 0.016528254 -0.069900233 -0.10087155 -515.15984 0 967987 -515.15984 -515.15984 8.6196585e-05 -0.00034718923 -0.00093264887 0.0015384279 -515.15984 0 Loop time of 0.454839 on 1 procs for 481 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 = -515.158685917 -515.159835398 -515.159835398 Force two-norm initial, final = 0.501108 1.5173e-06 Force max component initial, final = 0.483102 1.21992e-06 Final line search alpha, max atom move = 1 1.21992e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36208 | 0.36208 | 0.36208 | 0.0 | 79.61 Neigh | 0.042782 | 0.042782 | 0.042782 | 0.0 | 9.41 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 3.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.03512 | | | 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 = 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 : 967987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967987 -515.13938 -515.13938 113.35717 -92.126833 -20.829123 453.02747 -515.13938 0 968000 -515.13976 -515.13976 116.33776 258.63543 -25.645896 116.02374 -515.13976 0 968100 -515.1399 -515.1399 -3.665659 -4.6669929 -5.5472903 -0.78269402 -515.1399 0 968200 -515.1399 -515.1399 -1.6918442 -2.4084688 -3.0039751 0.33691129 -515.1399 0 968300 -515.1399 -515.1399 -0.18534437 0.052062494 -0.39562859 -0.21246702 -515.1399 0 968400 -515.1399 -515.1399 -0.042252874 -0.061983613 -0.024936706 -0.039838302 -515.1399 0 968500 -515.1399 -515.1399 6.2778229e-05 -0.003426431 0.0031554028 0.00045936286 -515.1399 0 968562 -515.1399 -515.1399 0.00025705461 0.00029284586 0.0003389853 0.00013933266 -515.1399 0 Loop time of 0.507888 on 1 procs for 575 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 = -515.13937501 -515.139904338 -515.139904338 Force two-norm initial, final = 0.37511 4.06728e-07 Force max component initial, final = 0.359325 2.68914e-07 Final line search alpha, max atom move = 1 2.68914e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43652 | 0.43652 | 0.43652 | 0.0 | 85.95 Neigh | 0.013794 | 0.013794 | 0.013794 | 0.0 | 2.72 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.10 Other | | 0.04244 | | | 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: 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 : 968562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968562 -515.13366 -515.13366 114.11665 -3.0086516 -3.4202836 348.77887 -515.13366 0 968600 -515.13386 -515.13386 -46.046017 -48.091744 -40.196798 -49.849509 -515.13386 0 968700 -515.1339 -515.1339 -0.53147513 -2.2120791 4.4372925e-06 0.61764928 -515.1339 0 968800 -515.1339 -515.1339 0.31793257 0.69448543 0.87118334 -0.61187105 -515.1339 0 968900 -515.1339 -515.1339 0.13638768 0.092449825 -0.085838088 0.4025513 -515.1339 0 968948 -515.1339 -515.1339 -0.055422819 -0.054257868 -0.059171528 -0.052839061 -515.1339 0 Loop time of 0.349133 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.133655934 -515.133897148 -515.133897148 Force two-norm initial, final = 0.279854 7.6595e-05 Force max component initial, final = 0.276675 4.69455e-05 Final line search alpha, max atom move = 1 4.69455e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29757 | 0.29757 | 0.29757 | 0.0 | 85.23 Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 3.27 Comm | 0.0099974 | 0.0099974 | 0.0099974 | 0.0 | 2.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.10 Other | | 0.02973 | | | 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: 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 = 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 : 968948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968948 -515.14179 -515.14179 108.31451 86.856853 14.527089 223.55959 -515.14179 0 969000 -515.14186 -515.14186 -1.9892344 -7.7514726 0.89447823 0.88929131 -515.14186 0 969100 -515.14186 -515.14186 -0.12400515 -0.1088932 -0.094808678 -0.16831356 -515.14186 0 969200 -515.14186 -515.14186 -0.0078996394 -0.028450407 -0.019636069 0.024387557 -515.14186 0 969231 -515.14186 -515.14186 0.027248714 0.0166128 0.045841737 0.019291606 -515.14186 0 Loop time of 0.259564 on 1 procs for 283 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 = -515.141791707 -515.141861475 -515.141861475 Force two-norm initial, final = 0.191639 4.16904e-05 Force max component initial, final = 0.177363 3.63728e-05 Final line search alpha, max atom move = 1 3.63728e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21679 | 0.21679 | 0.21679 | 0.0 | 83.52 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 5.27 Comm | 0.007612 | 0.007612 | 0.007612 | 0.0 | 2.93 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.11 Other | | 0.02113 | | | 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 = 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 : 969231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969231 -515.16328 -515.16328 87.471479 168.63773 33.413636 60.363067 -515.16328 0 969300 -515.16334 -515.16334 -1.2982471 -4.1794339 0.96875416 -0.68406161 -515.16334 0 969400 -515.16334 -515.16334 -0.23886053 -0.6526504 0.16322403 -0.22715522 -515.16334 0 969500 -515.16334 -515.16334 -0.028639169 -0.055920616 0.0080165246 -0.038013417 -515.16334 0 969508 -515.16334 -515.16334 -0.024105231 -0.021811225 -0.022897499 -0.027606969 -515.16334 0 Loop time of 0.249838 on 1 procs for 277 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 = -515.163275917 -515.163335933 -515.163335933 Force two-norm initial, final = 0.151033 6.01737e-05 Force max component initial, final = 0.133801 2.19048e-05 Final line search alpha, max atom move = 1 2.19048e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21773 | 0.21773 | 0.21773 | 0.0 | 87.15 Neigh | 0.0030463 | 0.0030463 | 0.0030463 | 0.0 | 1.22 Comm | 0.0069854 | 0.0069854 | 0.0069854 | 0.0 | 2.80 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.11 Other | | 0.02173 | | | 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 = 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 : 969508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969508 -515.19791 -515.19791 -18.406784 92.17254 48.375502 -195.76839 -515.19791 0 969600 -515.1983 -515.1983 -3.1194829 9.3191644 -20.818724 2.1411109 -515.1983 0 969700 -515.1983 -515.1983 2.2252323 2.0366644 0.38278752 4.2562451 -515.1983 0 969800 -515.1983 -515.1983 -0.47980679 -1.0598053 0.79301461 -1.1726297 -515.1983 0 969900 -515.1983 -515.1983 0.10055122 0.34302536 0.32878035 -0.37015203 -515.1983 0 970000 -515.1983 -515.1983 0.07646642 -0.027456153 0.063140703 0.19371471 -515.1983 0 970100 -515.1983 -515.1983 -0.0051375779 0.0014538666 -0.011329308 -0.0055372925 -515.1983 0 970102 -515.1983 -515.1983 0.0001108982 -0.0024037872 0.00083291934 0.0019035624 -515.1983 0 Loop time of 0.542209 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.197914674 -515.198303201 -515.198303201 Force two-norm initial, final = 0.198308 5.6113e-06 Force max component initial, final = 0.155333 1.90713e-06 Final line search alpha, max atom move = 1 1.90713e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45549 | 0.45549 | 0.45549 | 0.0 | 84.01 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 4.54 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 2.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.10 Other | | 0.04532 | | | 8.36 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 = 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 : 970102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970102 -515.24923 -515.24923 -192.27593 -112.14236 55.518849 -520.20428 -515.24923 0 970200 -515.25058 -515.25058 -0.43692365 7.0132437 -1.4569532 -6.8670615 -515.25058 0 970300 -515.25059 -515.25059 2.0140241 1.0802622 2.9520796 2.0097304 -515.25059 0 970400 -515.25059 -515.25059 0.48105433 0.11756442 1.0202418 0.30535681 -515.25059 0 970500 -515.25059 -515.25059 0.077857522 0.23724423 -0.061949978 0.058278312 -515.25059 0 970581 -515.25059 -515.25059 0.0063477656 0.0047695792 0.014737706 -0.0004639883 -515.25059 0 Loop time of 0.412879 on 1 procs for 479 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 = -515.249233234 -515.250587667 -515.250587667 Force two-norm initial, final = 0.450833 1.23809e-05 Force max component initial, final = 0.41273 1.16897e-05 Final line search alpha, max atom move = 1 1.16897e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 82.95 Neigh | 0.024202 | 0.024202 | 0.024202 | 0.0 | 5.86 Comm | 0.012472 | 0.012472 | 0.012472 | 0.0 | 3.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.03319 | | | 8.04 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: 19494 ave 19494 max 19494 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 : 970581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970581 -515.31884 -515.31884 -231.05474 -18.043657 54.245249 -729.3658 -515.31884 0 970600 -515.32078 -515.32078 -16.193545 17.91417 -14.049295 -52.44551 -515.32078 0 970700 -515.32103 -515.32103 -8.1018331 -0.69158638 -8.8947909 -14.719122 -515.32103 0 970800 -515.32105 -515.32105 0.58752639 -2.5852063 2.4761586 1.8716268 -515.32105 0 970900 -515.32105 -515.32105 0.22170023 0.35455944 0.067049789 0.24349148 -515.32105 0 971000 -515.32105 -515.32105 0.027377918 0.026173555 0.0099222428 0.046037955 -515.32105 0 971100 -515.32105 -515.32105 0.0001276709 0.00045480717 -0.0021592262 0.0020874317 -515.32105 0 971109 -515.32105 -515.32105 -9.7131848e-05 -0.0032693574 0.0064054467 -0.0034274848 -515.32105 0 Loop time of 0.459812 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 = -515.318844643 -515.321050446 -515.321050446 Force two-norm initial, final = 0.609696 6.34942e-06 Force max component initial, final = 0.578553 5.0794e-06 Final line search alpha, max atom move = 1 5.0794e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.375 | 0.375 | 0.375 | 0.0 | 81.56 Neigh | 0.033831 | 0.033831 | 0.033831 | 0.0 | 7.36 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 3.11 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.03611 | | | 7.85 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 = 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 : 971109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971109 -515.40205 -515.40205 -225.50177 151.34512 26.121105 -853.97152 -515.40205 0 971200 -515.40483 -515.40483 -30.844806 2.6198468 -59.65211 -35.502156 -515.40483 0 971300 -515.40487 -515.40487 -1.0575239 0.23291725 -0.68105913 -2.72443 -515.40487 0 971400 -515.40487 -515.40487 -0.0044806324 -0.27067166 0.09587441 0.16135536 -515.40487 0 971427 -515.40487 -515.40487 0.0014149396 -0.0080509202 0.0060518802 0.0062438589 -515.40487 0 Loop time of 0.292807 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.402048469 -515.404866049 -515.404866049 Force two-norm initial, final = 0.718855 2.88626e-05 Force max component initial, final = 0.677218 6.38231e-06 Final line search alpha, max atom move = 1 6.38231e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22982 | 0.22982 | 0.22982 | 0.0 | 78.49 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 10.67 Comm | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 3.19 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.10 Other | | 0.02203 | | | 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 = 81 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 : 971427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971427 -515.49195 -515.49195 -274.13408 177.87337 -55.184499 -945.09112 -515.49195 0 971500 -515.49526 -515.49526 56.456234 88.803094 -5.46413 86.029737 -515.49526 0 971600 -515.49538 -515.49538 -2.1694844 -6.9932711 3.1492821 -2.6644643 -515.49538 0 971700 -515.49538 -515.49538 1.4044524 1.4761599 1.3625722 1.374625 -515.49538 0 971800 -515.49539 -515.49539 0.86560697 0.22342627 2.7125102 -0.33911558 -515.49539 0 971900 -515.49539 -515.49539 -0.038786173 0.053257666 0.081708923 -0.25132511 -515.49539 0 972000 -515.49539 -515.49539 0.14832128 0.52977601 0.092980611 -0.17779278 -515.49539 0 972092 -515.49539 -515.49539 -0.0089421253 0.0038191354 0.00076316706 -0.031408679 -515.49539 0 Loop time of 0.603017 on 1 procs for 665 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 = -515.491950624 -515.495385622 -515.495385622 Force two-norm initial, final = 0.797335 3.56153e-05 Force max component initial, final = 0.749281 2.4904e-05 Final line search alpha, max atom move = 1 2.4904e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49559 | 0.49559 | 0.49559 | 0.0 | 82.18 Neigh | 0.039883 | 0.039883 | 0.039883 | 0.0 | 6.61 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.09 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.11 Other | | 0.04817 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 972092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972092 -515.58445 -515.58445 -409.58398 -23.619861 -178.24497 -1026.8871 -515.58445 0 972100 -515.58702 -515.58702 50.73419 311.39477 -238.12137 78.929166 -515.58702 0 972200 -515.58854 -515.58854 -11.019833 11.496285 -19.337469 -25.218315 -515.58854 0 972300 -515.58857 -515.58857 -5.9771111 -10.042782 -8.3550363 0.46648462 -515.58857 0 972400 -515.58857 -515.58857 0.065452087 -0.13579018 -0.063703768 0.39585021 -515.58857 0 972500 -515.58857 -515.58857 -0.00031715447 -0.0016170604 -0.00021512952 0.00088072654 -515.58857 0 972591 -515.58857 -515.58857 7.900366e-07 -5.2909e-06 -2.2917664e-06 9.9527762e-06 -515.58857 0 Loop time of 0.484087 on 1 procs for 499 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.584451037 -515.588573061 -515.588573061 Force two-norm initial, final = 0.864631 1.2747e-08 Force max component initial, final = 0.813887 7.8887e-09 Final line search alpha, max atom move = 1 7.8887e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38081 | 0.38081 | 0.38081 | 0.0 | 78.67 Neigh | 0.048445 | 0.048445 | 0.048445 | 0.0 | 10.01 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.27 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.03845 | | | 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 = 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 : 972591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972591 -515.67513 -515.67513 -390.27123 -27.336786 -192.21707 -951.25982 -515.67513 0 972600 -515.6777 -515.6777 -273.66087 -220.08377 96.694531 -697.59337 -515.6777 0 972700 -515.6787 -515.6787 1.567441 4.274087 8.0349042 -7.6066681 -515.6787 0 972800 -515.67873 -515.67873 0.43966813 0.43140188 0.46307992 0.4245226 -515.67873 0 972900 -515.67873 -515.67873 0.0048608192 -0.020444686 -0.04332649 0.078353633 -515.67873 0 972962 -515.67873 -515.67873 0.1329155 0.1133715 0.10246256 0.18291243 -515.67873 0 Loop time of 0.382827 on 1 procs for 371 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 = -515.675132444 -515.678726108 -515.678726108 Force two-norm initial, final = 0.806463 0.000189233 Force max component initial, final = 0.753662 0.000144924 Final line search alpha, max atom move = 1 0.000144924 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30388 | 0.30388 | 0.30388 | 0.0 | 79.38 Neigh | 0.034129 | 0.034129 | 0.034129 | 0.0 | 8.92 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 3.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.10 Other | | 0.032 | | | 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 = 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 : 972962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972962 -515.75407 -515.75407 -349.89934 13.131208 -146.59001 -916.23922 -515.75407 0 973000 -515.7569 -515.7569 16.322338 19.321916 13.376089 16.26901 -515.7569 0 973100 -515.75713 -515.75713 3.860675 10.753732 -4.6792937 5.5075865 -515.75713 0 973200 -515.75714 -515.75714 2.4905317 1.060109 6.37684 0.03464624 -515.75714 0 973300 -515.75714 -515.75714 1.8416449 2.0883991 1.0295133 2.4070225 -515.75714 0 973400 -515.75714 -515.75714 0.37322984 -0.44999177 0.12294337 1.4467379 -515.75714 0 973500 -515.75714 -515.75714 0.14160869 0.16178103 0.49247549 -0.22943046 -515.75714 0 973600 -515.75714 -515.75714 0.31641627 0.28415473 0.30698917 0.35810491 -515.75714 0 973687 -515.75714 -515.75714 0.0036491475 0.086090045 -0.097517435 0.022374832 -515.75714 0 Loop time of 0.891259 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754065168 -515.757144883 -515.757144883 Force two-norm initial, final = 0.764381 0.000122484 Force max component initial, final = 0.725664 7.7211e-05 Final line search alpha, max atom move = 1 7.7211e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76558 | 0.76558 | 0.76558 | 0.0 | 85.90 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 4.88 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 2.44 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.0596 | | | 6.69 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 = 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 : 973687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973687 -515.8143 -515.8143 -334.5574 -3.6852265 -91.11778 -908.8692 -515.8143 0 973700 -515.81601 -515.81601 -290.93593 -195.54891 -584.85562 -92.403252 -515.81601 0 973800 -515.81686 -515.81686 1.3070625 1.6638406 -2.5383664 4.7957132 -515.81686 0 973900 -515.81687 -515.81687 -0.52058491 1.3546007 0.37166372 -3.2880192 -515.81687 0 974000 -515.81687 -515.81687 0.099995355 -0.65715634 -0.0098339008 0.9669763 -515.81687 0 974100 -515.81687 -515.81687 -0.18602776 0.1499449 0.0210236 -0.72905179 -515.81687 0 974133 -515.81687 -515.81687 0.002123242 0.13791264 -0.061953073 -0.069589837 -515.81687 0 Loop time of 0.450451 on 1 procs for 446 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814296944 -515.81687464 -515.81687464 Force two-norm initial, final = 0.742529 0.000132233 Force max component initial, final = 0.719588 0.000109141 Final line search alpha, max atom move = 1 0.000109141 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36042 | 0.36042 | 0.36042 | 0.0 | 80.01 Neigh | 0.0368 | 0.0368 | 0.0368 | 0.0 | 8.17 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 3.23 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.03811 | | | 8.46 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: 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 = 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 : 974133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974133 -515.84894 -515.84894 -245.1362 -37.19309 -34.068814 -664.14669 -515.84894 0 974200 -515.8499 -515.8499 -2.2546217 3.0000848 -23.457942 13.693992 -515.8499 0 974300 -515.84996 -515.84996 0.029922575 -0.9498282 1.2984233 -0.25882738 -515.84996 0 974400 -515.84996 -515.84996 0.15746395 0.54683156 0.14697637 -0.22141608 -515.84996 0 974500 -515.84996 -515.84996 -0.0091378074 -0.012195215 -0.0065763658 -0.0086418412 -515.84996 0 974600 -515.84996 -515.84996 -2.8524744e-07 7.3342206e-07 3.9812952e-07 -1.9872939e-06 -515.84996 0 974630 -515.84996 -515.84996 -2.4736549e-09 6.350345e-09 3.9462297e-08 -5.3233607e-08 -515.84996 0 Loop time of 0.466615 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848944757 -515.849959187 -515.849959187 Force two-norm initial, final = 0.536761 8.60072e-11 Force max component initial, final = 0.525649 4.21367e-11 Final line search alpha, max atom move = 1 4.21367e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38239 | 0.38239 | 0.38239 | 0.0 | 81.95 Neigh | 0.029711 | 0.029711 | 0.029711 | 0.0 | 6.37 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 3.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.03947 | | | 8.46 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: 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 = 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 : 974630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974630 -515.84994 -515.84994 -108.04581 -87.734025 33.011852 -269.41527 -515.84994 0 974700 -515.85004 -515.85004 7.9185926 4.1301033 20.872516 -1.2468413 -515.85004 0 974800 -515.85005 -515.85005 2.1529697 3.3071292 0.4179653 2.7338147 -515.85005 0 974900 -515.85005 -515.85005 -0.3752893 -1.7037646 0.13316106 0.44473562 -515.85005 0 975000 -515.85005 -515.85005 -0.78936119 -0.42022565 -0.50474673 -1.4431112 -515.85005 0 975100 -515.85005 -515.85005 -0.033311941 -0.065785363 -0.01436115 -0.01978931 -515.85005 0 975159 -515.85005 -515.85005 0.022454888 0.0033400509 0.026726694 0.03729792 -515.85005 0 Loop time of 0.477984 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849937405 -515.8500469 -515.8500469 Force two-norm initial, final = 0.226934 3.69209e-05 Force max component initial, final = 0.213192 2.95152e-05 Final line search alpha, max atom move = 1 2.95152e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40755 | 0.40755 | 0.40755 | 0.0 | 85.26 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.91 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 2.95 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.0418 | | | 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: 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 = 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 : 975159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975159 -515.81563 -515.81563 29.806482 -148.69853 97.596605 140.52137 -515.81563 0 975200 -515.81587 -515.81587 -1.0283725 -44.451942 9.1510352 32.21579 -515.81587 0 975300 -515.81587 -515.81587 0.15980245 0.09252159 0.29678372 0.090102054 -515.81587 0 975383 -515.81587 -515.81587 -0.0068232013 -0.14299478 0.082820325 0.039704851 -515.81587 0 Loop time of 0.208312 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815633858 -515.815872827 -515.815872827 Force two-norm initial, final = 0.195948 0.000139474 Force max component initial, final = 0.117658 0.000113159 Final line search alpha, max atom move = 1 0.000113159 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17647 | 0.17647 | 0.17647 | 0.0 | 84.72 Neigh | 0.0074134 | 0.0074134 | 0.0074134 | 0.0 | 3.56 Comm | 0.0062006 | 0.0062006 | 0.0062006 | 0.0 | 2.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.11 Other | | 0.01796 | | | 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: 19510 ave 19510 max 19510 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 : 975383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975383 -515.75052 -515.75052 166.97656 -178.29159 162.53037 516.69089 -515.75052 0 975400 -515.75155 -515.75155 8.2316446 -5.3199221 11.421456 18.5934 -515.75155 0 975500 -515.75176 -515.75176 -5.4580613 -11.205791 6.4085619 -11.576954 -515.75176 0 975600 -515.75177 -515.75177 0.41602948 0.51374151 0.39880358 0.33554337 -515.75177 0 975700 -515.75177 -515.75177 0.047474636 0.058962401 -0.10234311 0.18580462 -515.75177 0 975800 -515.75177 -515.75177 -0.030668075 -0.017977695 -0.061360602 -0.012665928 -515.75177 0 975836 -515.75177 -515.75177 -0.00037315013 0.0032495862 -0.011086033 0.006716996 -515.75177 0 Loop time of 0.418653 on 1 procs for 453 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.750522561 -515.751766139 -515.751766139 Force two-norm initial, final = 0.478466 1.06983e-05 Force max component initial, final = 0.408849 8.77284e-06 Final line search alpha, max atom move = 1 8.77284e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34881 | 0.34881 | 0.34881 | 0.0 | 83.32 Neigh | 0.020269 | 0.020269 | 0.020269 | 0.0 | 4.84 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.03635 | | | 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: 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 = 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 : 975836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975836 -515.66389 -515.66389 308.83118 -138.87788 227.92049 837.45094 -515.66389 0 975900 -515.66654 -515.66654 44.335716 18.752726 148.94963 -34.695206 -515.66654 0 976000 -515.6666 -515.6666 -1.0809609 -1.9467403 -0.45962282 -0.83651954 -515.6666 0 976100 -515.6666 -515.6666 -0.62556685 -1.036261 0.15585306 -0.99629256 -515.6666 0 976200 -515.6666 -515.6666 0.22297827 -0.42655739 1.0292032 0.066288993 -515.6666 0 976300 -515.6666 -515.6666 0.28183337 0.64136908 0.16433438 0.03979666 -515.6666 0 976333 -515.6666 -515.6666 -0.047098234 -0.031840421 -0.053778495 -0.055675787 -515.6666 0 Loop time of 0.492874 on 1 procs for 497 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 = -515.663889397 -515.666598006 -515.666598006 Force two-norm initial, final = 0.731233 7.34444e-05 Force max component initial, final = 0.662756 4.40584e-05 Final line search alpha, max atom move = 1 4.40584e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39562 | 0.39562 | 0.39562 | 0.0 | 80.27 Neigh | 0.028811 | 0.028811 | 0.028811 | 0.0 | 5.85 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 5.56 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04042 | | | 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: 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 = 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 : 976333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976333 -515.56817 -515.56817 371.81311 -104.68877 206.10276 1014.0253 -515.56817 0 976400 -515.57202 -515.57202 -8.1721032 -35.458837 11.878877 -0.93635025 -515.57202 0 976500 -515.5722 -515.5722 1.3560618 0.84712809 2.1968182 1.0242392 -515.5722 0 976600 -515.5722 -515.5722 1.2688991 2.429162 2.1826733 -0.80513787 -515.5722 0 976700 -515.5722 -515.5722 0.363068 0.39955757 0.29508635 0.3945601 -515.5722 0 976800 -515.5722 -515.5722 0.033458187 0.032921221 0.033488193 0.033965147 -515.5722 0 976837 -515.5722 -515.5722 0.015029801 -0.015588395 0.034155312 0.026522484 -515.5722 0 Loop time of 0.494819 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 = -515.568165936 -515.572199228 -515.572199228 Force two-norm initial, final = 0.864423 3.67959e-05 Force max component initial, final = 0.80272 2.70465e-05 Final line search alpha, max atom move = 1 2.70465e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40522 | 0.40522 | 0.40522 | 0.0 | 81.89 Neigh | 0.033134 | 0.033134 | 0.033134 | 0.0 | 6.70 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.03 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.11 Other | | 0.04082 | | | 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: 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 = 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 : 976837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976837 -515.62189 -515.62189 -365.3614 -176.75544 -10.69546 -908.63331 -515.62189 0 976900 -515.62434 -515.62434 14.057817 10.543126 18.874544 12.755781 -515.62434 0 977000 -515.62442 -515.62442 -1.0035485 1.1082031 -1.8976756 -2.221173 -515.62442 0 977100 -515.62442 -515.62442 -0.50530248 1.0523045 -1.5631904 -1.0050216 -515.62442 0 977200 -515.62442 -515.62442 -0.00010848753 0.00052350642 -0.0011103394 0.00026137041 -515.62442 0 977226 -515.62442 -515.62442 0.004643256 -0.0079180126 -0.0099526863 0.031800467 -515.62442 0 Loop time of 0.42396 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621886811 -515.624419743 -515.624419743 Force two-norm initial, final = 0.755273 2.72885e-05 Force max component initial, final = 0.719561 2.51844e-05 Final line search alpha, max atom move = 1 2.51844e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 79.42 Neigh | 0.037883 | 0.037883 | 0.037883 | 0.0 | 8.94 Comm | 0.013497 | 0.013497 | 0.013497 | 0.0 | 3.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.03535 | | | 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: 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 = 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 : 977226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977226 -515.5311 -515.5311 329.55104 -160.37995 121.29369 1027.7394 -515.5311 0 977300 -515.5348 -515.5348 -65.00277 31.026611 -89.3196 -136.71532 -515.5348 0 977400 -515.5349 -515.5349 -9.0226805 -5.1868783 -4.1612256 -17.719938 -515.5349 0 977500 -515.5349 -515.5349 6.7545481 7.3447118 5.6362897 7.2826428 -515.5349 0 977600 -515.5349 -515.5349 -0.11905437 -0.074830303 -0.18191074 -0.10042206 -515.5349 0 977674 -515.5349 -515.5349 -0.018589806 -0.015365473 -0.022847515 -0.017556432 -515.5349 0 Loop time of 0.462725 on 1 procs for 448 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531095607 -515.534902729 -515.534902729 Force two-norm initial, final = 0.866079 3.24294e-05 Force max component initial, final = 0.813603 1.8093e-05 Final line search alpha, max atom move = 1 1.8093e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36641 | 0.36641 | 0.36641 | 0.0 | 79.18 Neigh | 0.043064 | 0.043064 | 0.043064 | 0.0 | 9.31 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.22 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.03778 | | | 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 = 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 : 977674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977674 -515.44919 -515.44919 282.00314 -222.69559 66.74245 1001.9626 -515.44919 0 977700 -515.45216 -515.45216 -8.8899924 37.918699 -38.350734 -26.237942 -515.45216 0 977800 -515.45252 -515.45252 1.4329757 3.5943179 0.10257166 0.60203767 -515.45252 0 977900 -515.45252 -515.45252 -2.0159632 -2.3822068 -4.2162153 0.5505324 -515.45252 0 978000 -515.45252 -515.45252 -0.30139642 0.085532729 -0.3313072 -0.6584148 -515.45252 0 978100 -515.45252 -515.45252 -0.011706972 -0.033786154 0.057808223 -0.059142986 -515.45252 0 978200 -515.45252 -515.45252 -0.00051688909 0.00016759861 -0.0034449495 0.0017266837 -515.45252 0 978300 -515.45252 -515.45252 -1.4962487e-05 -2.3948011e-05 3.1457327e-05 -5.2396778e-05 -515.45252 0 978331 -515.45252 -515.45252 1.0187446e-05 1.638411e-05 6.1713092e-06 8.0069194e-06 -515.45252 0 Loop time of 0.63066 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449187551 -515.452519081 -515.452519081 Force two-norm initial, final = 0.84785 1.57146e-08 Force max component initial, final = 0.793474 1.29802e-08 Final line search alpha, max atom move = 1 1.29802e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52915 | 0.52915 | 0.52915 | 0.0 | 83.90 Neigh | 0.027185 | 0.027185 | 0.027185 | 0.0 | 4.31 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.99 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05467 | | | 8.67 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: 19510 ave 19510 max 19510 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 : 978331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978331 -515.37706 -515.37706 260.81914 -154.79769 27.808509 909.4466 -515.37706 0 978400 -515.3797 -515.3797 -41.813302 -89.364357 -29.262792 -6.8127572 -515.3797 0 978500 -515.37976 -515.37976 2.9839949 1.8426956 3.6052596 3.5040294 -515.37976 0 978600 -515.37976 -515.37976 1.6738793 2.2815503 2.0977014 0.64238616 -515.37976 0 978700 -515.37976 -515.37976 0.073275829 -0.33397612 0.16148132 0.39232228 -515.37976 0 978800 -515.37976 -515.37976 -0.37955012 -1.2548627 -0.7314919 0.84770424 -515.37976 0 978900 -515.37976 -515.37976 -0.063305076 0.046403503 -0.10148465 -0.13483408 -515.37976 0 978991 -515.37976 -515.37976 0.049502748 0.0064911311 0.059851165 0.082165947 -515.37976 0 Loop time of 0.582132 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377062206 -515.379757647 -515.379757647 Force two-norm initial, final = 0.762072 8.99126e-05 Force max component initial, final = 0.720418 6.50816e-05 Final line search alpha, max atom move = 1 6.50816e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48829 | 0.48829 | 0.48829 | 0.0 | 83.88 Neigh | 0.028089 | 0.028089 | 0.028089 | 0.0 | 4.83 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.11 Other | | 0.0478 | | | 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: 19494 ave 19494 max 19494 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 : 978991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978991 -515.31944 -515.31944 307.91 77.941314 24.342792 821.44591 -515.31944 0 979000 -515.32105 -515.32105 -247.82693 -555.28371 -146.45987 -41.737201 -515.32105 0 979100 -515.32165 -515.32165 21.658272 21.376164 24.691919 18.906734 -515.32165 0 979200 -515.32166 -515.32166 -0.29400424 -0.60969888 -0.39006599 0.11775215 -515.32166 0 979300 -515.32166 -515.32166 -0.0047062526 0.072089582 -0.025871151 -0.060337189 -515.32166 0 979384 -515.32166 -515.32166 0.00060327396 0.0031880744 -0.0028759974 0.0014977449 -515.32166 0 Loop time of 0.359119 on 1 procs for 393 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319438549 -515.321658066 -515.321658066 Force two-norm initial, final = 0.68296 7.10298e-06 Force max component initial, final = 0.650876 2.52668e-06 Final line search alpha, max atom move = 1 2.52668e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29717 | 0.29717 | 0.29717 | 0.0 | 82.75 Neigh | 0.020769 | 0.020769 | 0.020769 | 0.0 | 5.78 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 3.01 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.11 Other | | 0.0299 | | | 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: 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 = 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 : 979384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979384 -515.28004 -515.28004 289.80258 141.41659 22.889264 705.1019 -515.28004 0 979400 -515.28133 -515.28133 31.895721 -37.634604 94.702681 38.619086 -515.28133 0 979500 -515.2816 -515.2816 -5.9381426 -13.38766 -4.6389068 0.21213901 -515.2816 0 979600 -515.28161 -515.28161 -3.2128576 -2.8195872 -1.1246568 -5.6943288 -515.28161 0 979700 -515.28161 -515.28161 -2.4536719 0.21597342 -2.9359182 -4.641071 -515.28161 0 979800 -515.28161 -515.28161 0.29947378 -0.13568438 0.72273511 0.31137061 -515.28161 0 979900 -515.28161 -515.28161 0.22937162 0.28996424 0.11316298 0.28498764 -515.28161 0 980000 -515.28161 -515.28161 0.020691963 0.06219521 0.0076057197 -0.0077250402 -515.28161 0 980100 -515.28161 -515.28161 0.10269258 0.075471489 0.12586245 0.1067438 -515.28161 0 980135 -515.28161 -515.28161 -0.0012848328 0.003659577 0.00056235075 -0.0080764261 -515.28161 0 Loop time of 0.854733 on 1 procs for 751 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 = -515.280043048 -515.281607677 -515.281607677 Force two-norm initial, final = 0.592189 7.33714e-06 Force max component initial, final = 0.558843 6.4011e-06 Final line search alpha, max atom move = 1 6.4011e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71738 | 0.71738 | 0.71738 | 0.0 | 83.93 Neigh | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.63 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.09363 | | | 10.95 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: 19518 ave 19518 max 19518 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 : 980135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980135 -515.2561 -515.2561 153.14007 -76.47996 14.65171 521.24846 -515.2561 0 980200 -515.25682 -515.25682 -7.424277 -0.93519947 -19.293332 -2.0442993 -515.25682 0 980300 -515.25684 -515.25684 -1.1871137 -2.0392496 -0.53254427 -0.98954723 -515.25684 0 980400 -515.25684 -515.25684 0.96216764 2.1021827 1.2299396 -0.44561932 -515.25684 0 980500 -515.25684 -515.25684 -0.33032863 0.021906981 -0.24223423 -0.77065863 -515.25684 0 980548 -515.25684 -515.25684 -0.0065866017 0.012858815 -0.019954656 -0.012663964 -515.25684 0 Loop time of 0.464681 on 1 procs for 413 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 = -515.25610264 -515.256838022 -515.256838022 Force two-norm initial, final = 0.429724 2.29609e-05 Force max component initial, final = 0.41323 1.58222e-05 Final line search alpha, max atom move = 1 1.58222e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37253 | 0.37253 | 0.37253 | 0.0 | 80.17 Neigh | 0.04423 | 0.04423 | 0.04423 | 0.0 | 9.52 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 2.69 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.09 Other | | 0.03491 | | | 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: 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 = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980548 -515.24427 -515.24427 123.37289 -47.754439 11.293526 406.57957 -515.24427 0 980600 -515.24461 -515.24461 2.5470988 1.6730139 -5.3302528 11.298535 -515.24461 0 980700 -515.24463 -515.24463 0.22119776 -0.064829726 -1.4279488 2.1563718 -515.24463 0 980793 -515.24463 -515.24463 0.046198977 0.010497581 0.028159508 0.099939841 -515.24463 0 Loop time of 0.260725 on 1 procs for 245 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 = -515.244267097 -515.244627255 -515.244627255 Force two-norm initial, final = 0.330205 9.78282e-05 Force max component initial, final = 0.322372 7.92373e-05 Final line search alpha, max atom move = 1 7.92373e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21051 | 0.21051 | 0.21051 | 0.0 | 80.74 Neigh | 0.021131 | 0.021131 | 0.021131 | 0.0 | 8.10 Comm | 0.0079749 | 0.0079749 | 0.0079749 | 0.0 | 3.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.11 Other | | 0.02077 | | | 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: 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 : 980793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980793 -515.2451 -515.2451 116.50647 41.816995 8.8359739 298.86643 -515.2451 0 980800 -515.24517 -515.24517 9.2467367 6.4173864 18.052141 3.2706832 -515.24517 0 980900 -515.24524 -515.24524 0.32659449 1.5539427 -0.67795531 0.10379612 -515.24524 0 981000 -515.24524 -515.24524 -0.12779872 1.3115084 -1.4907002 -0.20420435 -515.24524 0 981100 -515.24524 -515.24524 -0.16813182 -0.11731132 -0.3511477 -0.035936423 -515.24524 0 981200 -515.24524 -515.24524 0.016076466 0.016689216 0.014655688 0.016884493 -515.24524 0 981300 -515.24524 -515.24524 1.4405865e-06 1.3758318e-05 -1.3760449e-05 4.3238906e-06 -515.24524 0 981373 -515.24524 -515.24524 -1.3088347e-06 -5.4293245e-07 -1.3379728e-06 -2.0455988e-06 -515.24524 0 Loop time of 0.53507 on 1 procs for 580 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 = -515.245099519 -515.245240668 -515.245240668 Force two-norm initial, final = 0.24099 2.01884e-09 Force max component initial, final = 0.236996 1.62209e-09 Final line search alpha, max atom move = 1 1.62209e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46154 | 0.46154 | 0.46154 | 0.0 | 86.26 Neigh | 0.012302 | 0.012302 | 0.012302 | 0.0 | 2.30 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04584 | | | 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 = 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 : 981373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981373 -515.25852 -515.25852 102.23092 128.04676 7.3430801 171.30292 -515.25852 0 981400 -515.25857 -515.25857 -0.40160075 -9.765586 9.7427347 -1.181951 -515.25857 0 981500 -515.25857 -515.25857 0.1657805 -0.0079176691 -0.010135416 0.51539457 -515.25857 0 981600 -515.25857 -515.25857 -0.0065568123 0.14045604 -0.040455087 -0.11967139 -515.25857 0 981700 -515.25857 -515.25857 0.15729542 0.1841329 0.084671563 0.20308179 -515.25857 0 981800 -515.25857 -515.25857 3.6214871e-05 0.00023816547 0.00024477834 -0.00037429921 -515.25857 0 981886 -515.25857 -515.25857 4.5681614e-05 0.00052237364 0.00036455041 -0.00074987921 -515.25857 0 Loop time of 0.498105 on 1 procs for 513 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 = -515.258522902 -515.258571734 -515.258571734 Force two-norm initial, final = 0.172137 7.86679e-07 Force max component initial, final = 0.135853 5.94703e-07 Final line search alpha, max atom move = 1 5.94703e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43271 | 0.43271 | 0.43271 | 0.0 | 86.87 Neigh | 0.006901 | 0.006901 | 0.006901 | 0.0 | 1.39 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 2.66 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.04466 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 981886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981886 -515.28391 -515.28391 58.370907 168.77259 7.3147876 -0.97465511 -515.28391 0 981900 -515.28404 -515.28404 -6.9144517 -15.652412 -9.6473214 4.5563788 -515.28404 0 982000 -515.28404 -515.28404 0.08226319 0.15768939 -0.037706619 0.1268068 -515.28404 0 982100 -515.28404 -515.28404 0.10799502 -0.02067256 0.17637801 0.16827961 -515.28404 0 982150 -515.28404 -515.28404 0.0029959452 0.0050382896 -0.00045834222 0.0044078882 -515.28404 0 Loop time of 0.227695 on 1 procs for 264 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 = -515.283912342 -515.284044295 -515.284044295 Force two-norm initial, final = 0.148194 7.46446e-06 Force max component initial, final = 0.133855 3.99576e-06 Final line search alpha, max atom move = 1 3.99576e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19782 | 0.19782 | 0.19782 | 0.0 | 86.88 Neigh | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 1.84 Comm | 0.0063577 | 0.0063577 | 0.0063577 | 0.0 | 2.79 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.10 Other | | 0.01904 | | | 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 = 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 : 982150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982150 -515.32279 -515.32279 -110.44929 -45.018339 3.6828266 -290.01235 -515.32279 0 982200 -515.32343 -515.32343 -39.745728 -109.79779 -10.261083 0.82168735 -515.32343 0 982300 -515.32347 -515.32347 0.3615509 -0.92282833 0.15264443 1.8548366 -515.32347 0 982400 -515.32347 -515.32347 0.53402856 0.26203892 0.81596808 0.52407869 -515.32347 0 982470 -515.32347 -515.32347 -0.001177153 -0.014842118 0.0016960993 0.0096145592 -515.32347 0 Loop time of 0.338891 on 1 procs for 320 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 = -515.322787077 -515.323473854 -515.323473854 Force two-norm initial, final = 0.262011 3.50976e-05 Force max component initial, final = 0.230014 1.17704e-05 Final line search alpha, max atom move = 1 1.17704e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26483 | 0.26483 | 0.26483 | 0.0 | 78.15 Neigh | 0.037012 | 0.037012 | 0.037012 | 0.0 | 10.92 Comm | 0.010778 | 0.010778 | 0.010778 | 0.0 | 3.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.09 Other | | 0.0259 | | | 7.64 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: 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 : 982470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982470 -515.37844 -515.37844 -204.11625 -78.905508 7.0876655 -540.53092 -515.37844 0 982500 -515.37982 -515.37982 -6.428083 -6.1269316 1.0809327 -14.23825 -515.37982 0 982600 -515.37992 -515.37992 -0.37686155 -1.0564169 1.5135778 -1.5877455 -515.37992 0 982700 -515.37992 -515.37992 -0.48666809 -2.5699124 2.7928201 -1.682912 -515.37992 0 982800 -515.37992 -515.37992 0.14389221 0.071103983 0.17551466 0.185058 -515.37992 0 982900 -515.37992 -515.37992 -0.041774624 -0.087799748 -0.05068104 0.013156917 -515.37992 0 982911 -515.37992 -515.37992 0.0032986139 0.011267104 -0.011678386 0.010307123 -515.37992 0 Loop time of 0.458803 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 = -515.37843834 -515.379917886 -515.379917886 Force two-norm initial, final = 0.463068 1.54666e-05 Force max component initial, final = 0.428649 9.25874e-06 Final line search alpha, max atom move = 1 9.25874e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38069 | 0.38069 | 0.38069 | 0.0 | 82.98 Neigh | 0.024301 | 0.024301 | 0.024301 | 0.0 | 5.30 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.0394 | | | 8.59 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: 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 = 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 : 982911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982911 -515.44852 -515.44852 -188.92803 105.8633 15.895697 -688.54309 -515.44852 0 983000 -515.4505 -515.4505 -2.8276122 -8.2919119 15.96403 -16.154955 -515.4505 0 983100 -515.45051 -515.45051 -2.8985871 -5.041519 -2.0074113 -1.6468311 -515.45051 0 983200 -515.45052 -515.45052 -0.20599257 0.0023330881 -0.57924299 -0.041067816 -515.45052 0 983300 -515.45052 -515.45052 -0.22763244 -1.1126526 1.4209936 -0.99123833 -515.45052 0 983400 -515.45052 -515.45052 -0.0013438685 0.011129845 -0.0016149238 -0.013546527 -515.45052 0 983407 -515.45052 -515.45052 0.0041789234 0.0070115935 0.0023583738 0.0031668029 -515.45052 0 Loop time of 0.509786 on 1 procs for 496 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.448524872 -515.450515286 -515.450515286 Force two-norm initial, final = 0.58191 8.45719e-06 Force max component initial, final = 0.545908 5.55764e-06 Final line search alpha, max atom move = 1 5.55764e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 82.14 Neigh | 0.032388 | 0.032388 | 0.032388 | 0.0 | 6.35 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 3.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.11 Other | | 0.04258 | | | 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 = 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 : 983407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983407 -515.52704 -515.52704 -193.49582 208.52437 -0.90370138 -788.10813 -515.52704 0 983500 -515.52945 -515.52945 32.686298 25.094063 57.100973 15.863858 -515.52945 0 983600 -515.52947 -515.52947 4.5834206 6.379711 1.8832991 5.4872518 -515.52947 0 983700 -515.52947 -515.52947 -0.65144118 0.85062983 -1.3982577 -1.4066957 -515.52947 0 983800 -515.52947 -515.52947 0.49526958 0.37074154 0.21660571 0.89846149 -515.52947 0 983823 -515.52947 -515.52947 -0.0089240719 -0.030211128 -0.013020647 0.016459558 -515.52947 0 Loop time of 0.43014 on 1 procs for 416 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 = -515.527042592 -515.529474429 -515.529474429 Force two-norm initial, final = 0.675424 4.95703e-05 Force max component initial, final = 0.624715 2.39396e-05 Final line search alpha, max atom move = 1 2.39396e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34583 | 0.34583 | 0.34583 | 0.0 | 80.40 Neigh | 0.036823 | 0.036823 | 0.036823 | 0.0 | 8.56 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 3.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.10 Other | | 0.03381 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 983823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983823 -515.61048 -515.61048 -298.91293 67.901753 -87.532757 -877.10779 -515.61048 0 983900 -515.6134 -515.6134 -10.557014 -12.802748 -13.898352 -4.9699424 -515.6134 0 984000 -515.61347 -515.61347 -1.5103116 -0.48365351 -4.7784426 0.73116134 -515.61347 0 984100 -515.61347 -515.61347 -0.58426216 -0.52642459 -1.0377022 -0.18865971 -515.61347 0 984200 -515.61347 -515.61347 9.9243483e-08 -0.001948095 -0.0016795708 0.0036279635 -515.61347 0 984211 -515.61347 -515.61347 -0.00067765039 0.00016758575 -0.0017771821 -0.00042335486 -515.61347 0 Loop time of 0.382244 on 1 procs for 388 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 = -515.610483122 -515.613472579 -515.613472579 Force two-norm initial, final = 0.733584 4.94526e-06 Force max component initial, final = 0.695105 1.40802e-06 Final line search alpha, max atom move = 1 1.40802e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30656 | 0.30656 | 0.30656 | 0.0 | 80.20 Neigh | 0.03319 | 0.03319 | 0.03319 | 0.0 | 8.68 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 3.09 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03026 | | | 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: 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 : 984211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984211 -515.69413 -515.69413 -314.53682 51.771736 -161.81946 -833.56274 -515.69413 0 984300 -515.69683 -515.69683 5.4691818 5.5918909 17.319435 -6.5037807 -515.69683 0 984400 -515.69686 -515.69686 -0.17495823 -0.29869457 0.33188627 -0.5580664 -515.69686 0 984500 -515.69686 -515.69686 -0.38980938 0.4941465 -1.1400429 -0.52353179 -515.69686 0 984600 -515.69686 -515.69686 0.37855939 0.18659401 1.3899439 -0.44085977 -515.69686 0 984700 -515.69686 -515.69686 0.0071670067 0.015803364 0.0035638424 0.0021338141 -515.69686 0 Loop time of 0.484624 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 = -515.694132664 -515.696859537 -515.696859537 Force two-norm initial, final = 0.706357 3.24809e-05 Force max component initial, final = 0.6604 1.25155e-05 Final line search alpha, max atom move = 1 1.25155e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3915 | 0.3915 | 0.3915 | 0.0 | 80.78 Neigh | 0.038819 | 0.038819 | 0.038819 | 0.0 | 8.01 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.09 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.03873 | | | 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 = 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 : 984700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984700 -515.76689 -515.76689 -274.82897 83.653087 -190.23579 -717.90421 -515.76689 0 984800 -515.7689 -515.7689 27.432948 32.373893 58.753594 -8.8286422 -515.7689 0 984900 -515.76892 -515.76892 4.5710064 8.9808912 2.1422571 2.589871 -515.76892 0 985000 -515.76892 -515.76892 -0.19979454 2.6794705 0.29860131 -3.5774554 -515.76892 0 985100 -515.76892 -515.76892 -0.033386484 0.035063565 0.13104547 -0.26626849 -515.76892 0 985200 -515.76892 -515.76892 0.056198544 0.043319341 0.094595247 0.030681044 -515.76892 0 985235 -515.76892 -515.76892 -0.0014949406 0.028212049 -0.013802775 -0.018894097 -515.76892 0 Loop time of 0.495271 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766891318 -515.768916935 -515.768916935 Force two-norm initial, final = 0.618632 2.93885e-05 Force max component initial, final = 0.568607 2.23366e-05 Final line search alpha, max atom move = 1 2.23366e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39998 | 0.39998 | 0.39998 | 0.0 | 80.76 Neigh | 0.041474 | 0.041474 | 0.041474 | 0.0 | 8.37 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 3.08 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.03798 | | | 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: 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 = 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 : 985235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985235 -515.8193 -515.8193 -268.59277 62.124516 -161.37002 -706.53279 -515.8193 0 985300 -515.82085 -515.82085 -15.800187 -61.656405 4.5384252 9.7174184 -515.82085 0 985400 -515.8209 -515.8209 -6.0686675 -26.237586 7.3990653 0.63251857 -515.8209 0 985500 -515.8209 -515.8209 -0.24259136 -0.28692699 0.08929442 -0.5301415 -515.8209 0 985600 -515.8209 -515.8209 -0.35478543 -0.096895068 -0.73593242 -0.2315288 -515.8209 0 985700 -515.8209 -515.8209 -0.0010133696 0.0030817029 -0.0023812349 -0.0037405768 -515.8209 0 985800 -515.8209 -515.8209 -0.00011466944 -2.4900289e-05 -0.00035071297 3.1604955e-05 -515.8209 0 985801 -515.8209 -515.8209 3.8352845e-05 -6.6337999e-05 0.00024933233 -6.7935793e-05 -515.8209 0 Loop time of 0.48733 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819303077 -515.820896377 -515.820896377 Force two-norm initial, final = 0.592294 3.15654e-07 Force max component initial, final = 0.559463 1.97389e-07 Final line search alpha, max atom move = 1 1.97389e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4129 | 0.4129 | 0.4129 | 0.0 | 84.73 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 4.37 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.03847 | | | 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: 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 = 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 : 985801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985801 -515.84586 -515.84586 -219.3153 21.40553 -107.91646 -571.43497 -515.84586 0 985900 -515.84665 -515.84665 9.9617541 7.309982 6.040638 16.534642 -515.84665 0 986000 -515.84666 -515.84666 1.7045869 2.7149015 0.25796713 2.1408921 -515.84666 0 986100 -515.84666 -515.84666 2.9901002 4.0206898 2.3652053 2.5844053 -515.84666 0 986200 -515.84666 -515.84666 0.010740256 0.18213159 -0.50016251 0.35025169 -515.84666 0 986300 -515.84666 -515.84666 0.19049915 0.34749273 0.29073192 -0.066727188 -515.84666 0 986400 -515.84666 -515.84666 0.21504489 0.24304509 0.22322682 0.17886276 -515.84666 0 986500 -515.84666 -515.84666 0.094104417 -0.00097473071 0.13323068 0.1500573 -515.84666 0 986600 -515.84666 -515.84666 -0.005848029 -0.029513409 0.02253787 -0.010568548 -515.84666 0 986700 -515.84666 -515.84666 -0.00065369595 -0.00094828796 -0.00042796803 -0.00058483187 -515.84666 0 986800 -515.84666 -515.84666 -0.0002420175 -0.00032621118 -0.00019692368 -0.00020291764 -515.84666 0 986874 -515.84666 -515.84666 -1.2998242e-05 -9.6395426e-05 7.6536841e-05 -1.9136141e-05 -515.84666 0 Loop time of 0.905051 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845855658 -515.846662469 -515.846662469 Force two-norm initial, final = 0.467583 9.93617e-08 Force max component initial, final = 0.452364 7.62868e-08 Final line search alpha, max atom move = 1 7.62868e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77707 | 0.77707 | 0.77707 | 0.0 | 85.86 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 3.07 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.07327 | | | 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: 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 = 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 : 986874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986874 -515.8408 -515.8408 -108.5732 -31.303878 -49.231125 -245.1846 -515.8408 0 986900 -515.84087 -515.84087 -1.6724355 -1.2457017 5.9820516 -9.7536564 -515.84087 0 987000 -515.84088 -515.84088 -1.4635538 -1.4854898 0.13480924 -3.0399808 -515.84088 0 987100 -515.84088 -515.84088 -0.53149928 -0.2056134 -0.59608905 -0.7927954 -515.84088 0 987200 -515.84088 -515.84088 -0.16300165 -0.1078219 -0.11112112 -0.27006194 -515.84088 0 987300 -515.84088 -515.84088 0.06970031 0.047136703 0.06416667 0.097797557 -515.84088 0 987393 -515.84088 -515.84088 2.4159304e-05 6.4693646e-05 -8.133576e-05 8.9120026e-05 -515.84088 0 Loop time of 0.434381 on 1 procs for 519 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 = -515.840799304 -515.840881936 -515.840881936 Force two-norm initial, final = 0.200948 1.09326e-07 Force max component initial, final = 0.194055 7.05369e-08 Final line search alpha, max atom move = 1 7.05369e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37683 | 0.37683 | 0.37683 | 0.0 | 86.75 Neigh | 0.0092359 | 0.0092359 | 0.0092359 | 0.0 | 2.13 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 2.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.03561 | | | 8.20 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: 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 : 987393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987393 -515.80185 -515.80185 29.521006 -83.913862 20.355164 152.12172 -515.80185 0 987400 -515.80211 -515.80211 38.382645 30.0367 30.764459 54.346778 -515.80211 0 987500 -515.80218 -515.80218 0.076167397 1.5356977 0.93392287 -2.2411183 -515.80218 0 987600 -515.80218 -515.80218 -0.2740961 0.015374156 1.5787752 -2.4164376 -515.80218 0 987700 -515.80218 -515.80218 -0.61558472 -1.48254 -1.0033054 0.63909123 -515.80218 0 987800 -515.80218 -515.80218 0.06901261 0.030004212 0.094227616 0.082806003 -515.80218 0 987900 -515.80218 -515.80218 0.0011166649 0.00043171327 0.0007821472 0.0021361342 -515.80218 0 987940 -515.80218 -515.80218 5.6010593e-05 0.00015683931 0.00032519791 -0.00031400544 -515.80218 0 Loop time of 0.480501 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801854008 -515.802178138 -515.802178138 Force two-norm initial, final = 0.167361 5.52131e-07 Force max component initial, final = 0.12039 2.57368e-07 Final line search alpha, max atom move = 1 2.57368e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41077 | 0.41077 | 0.41077 | 0.0 | 85.49 Neigh | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.44 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 2.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.03885 | | | 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: 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 : 987940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987940 -515.733 -515.733 170.71319 -111.95797 94.022104 530.07545 -515.733 0 988000 -515.73442 -515.73442 -11.547639 56.245488 -21.673024 -69.21538 -515.73442 0 988100 -515.73445 -515.73445 -16.108638 -29.282284 -8.9493132 -10.094317 -515.73445 0 988200 -515.73445 -515.73445 -0.38700806 0.39033168 0.19469243 -1.7460483 -515.73445 0 988300 -515.73445 -515.73445 0.00022853837 -0.00064668493 0.001240289 9.2011022e-05 -515.73445 0 988304 -515.73445 -515.73445 0.0011625216 -0.042702119 0.035273222 0.010916462 -515.73445 0 Loop time of 0.323929 on 1 procs for 364 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 = -515.732999582 -515.734454649 -515.734454649 Force two-norm initial, final = 0.468693 4.49126e-05 Force max component initial, final = 0.419521 3.38057e-05 Final line search alpha, max atom move = 1 3.38057e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26555 | 0.26555 | 0.26555 | 0.0 | 81.98 Neigh | 0.023405 | 0.023405 | 0.023405 | 0.0 | 7.23 Comm | 0.009696 | 0.009696 | 0.009696 | 0.0 | 2.99 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.11 Other | | 0.02486 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988304 -515.64317 -515.64317 285.64825 -107.12011 144.27441 819.79043 -515.64317 0 988400 -515.64621 -515.64621 -1.0071469 -32.639386 18.793815 10.82413 -515.64621 0 988500 -515.64625 -515.64625 -0.12533392 0.525488 1.6797419 -2.5812317 -515.64625 0 988600 -515.64625 -515.64625 -0.20367782 0.69278598 -2.3508186 1.0469992 -515.64625 0 988700 -515.64625 -515.64625 -0.62330146 -0.7660882 -0.54399766 -0.55981853 -515.64625 0 988800 -515.64625 -515.64625 -0.26536564 -0.56773359 -0.15944562 -0.068917698 -515.64625 0 988900 -515.64625 -515.64625 -0.19131988 -0.20599606 -0.18207608 -0.1858875 -515.64625 0 989000 -515.64625 -515.64625 -0.10104112 -0.096100205 -0.089347747 -0.11767542 -515.64625 0 989019 -515.64625 -515.64625 -0.0097550052 0.043979028 -0.010509098 -0.062734946 -515.64625 0 Loop time of 0.615962 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643165687 -515.64625458 -515.64625458 Force two-norm initial, final = 0.70598 6.4834e-05 Force max component initial, final = 0.648921 4.9656e-05 Final line search alpha, max atom move = 1 4.9656e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52557 | 0.52557 | 0.52557 | 0.0 | 85.32 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.74 Comm | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.04902 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 989019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989019 -515.54399 -515.54399 398.36435 -29.707353 200.50336 1024.297 -515.54399 0 989100 -515.54807 -515.54807 -40.976793 -12.086669 -115.62314 4.779433 -515.54807 0 989200 -515.54824 -515.54824 7.7933222 15.522335 2.1817194 5.6759118 -515.54824 0 989300 -515.54824 -515.54824 2.1679795 -1.4324718 6.3755958 1.5608145 -515.54824 0 989400 -515.54824 -515.54824 -0.019609058 -0.0051383732 -0.031085019 -0.022603783 -515.54824 0 989472 -515.54824 -515.54824 0.00096781859 0.00028595293 0.00036086212 0.0022566407 -515.54824 0 Loop time of 0.407366 on 1 procs for 453 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543993053 -515.548242383 -515.548242383 Force two-norm initial, final = 0.87358 5.58925e-06 Force max component initial, final = 0.811054 1.78675e-06 Final line search alpha, max atom move = 1 1.78675e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32328 | 0.32328 | 0.32328 | 0.0 | 79.36 Neigh | 0.04039 | 0.04039 | 0.04039 | 0.0 | 9.91 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 3.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03037 | | | 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: 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 = 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 : 989472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989472 -515.44485 -515.44485 399.03426 -45.175477 186.21267 1056.0656 -515.44485 0 989500 -515.44872 -515.44872 66.0317 91.502624 15.633276 90.959199 -515.44872 0 989600 -515.44916 -515.44916 -17.280457 -8.817916 -43.805838 0.78238266 -515.44916 0 989700 -515.4492 -515.4492 0.50792416 3.9516726 -4.5831235 2.1552233 -515.4492 0 989800 -515.4492 -515.4492 0.47625076 -0.37888716 1.5286619 0.27897749 -515.4492 0 989900 -515.4492 -515.4492 -0.25589445 0.01141633 -0.078472879 -0.70062681 -515.4492 0 990000 -515.4492 -515.4492 0.06550386 0.13083594 0.036753714 0.028921922 -515.4492 0 990100 -515.4492 -515.4492 -0.048584748 0.15213928 -0.1079677 -0.18992583 -515.4492 0 990169 -515.4492 -515.4492 0.016011472 -0.012224753 0.083956575 -0.023697407 -515.4492 0 Loop time of 0.609089 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.444846013 -515.449198516 -515.449198516 Force two-norm initial, final = 0.898108 7.6611e-05 Force max component initial, final = 0.836512 6.65229e-05 Final line search alpha, max atom move = 1 6.65229e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 81.69 Neigh | 0.045594 | 0.045594 | 0.045594 | 0.0 | 7.49 Comm | 0.018495 | 0.018495 | 0.018495 | 0.0 | 3.04 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.10 Other | | 0.04669 | | | 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 = 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 : 990169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990169 -515.34888 -515.34888 262.30245 -227.21845 75.145668 938.98013 -515.34888 0 990200 -515.35199 -515.35199 0.61513779 72.08194 95.036895 -165.27342 -515.35199 0 990300 -515.35233 -515.35233 -8.3800652 -24.673735 -8.8147757 8.3483155 -515.35233 0 990400 -515.35234 -515.35234 -0.94723711 1.5944259 2.4888252 -6.9249623 -515.35234 0 990500 -515.35234 -515.35234 1.5678412 1.5680046 2.4116712 0.72384787 -515.35234 0 990600 -515.35234 -515.35234 -0.24656453 -0.08941307 -0.43593065 -0.21434987 -515.35234 0 990700 -515.35234 -515.35234 -9.9678628e-05 -0.0002304451 -0.00023238939 0.00016379861 -515.35234 0 990713 -515.35234 -515.35234 0.0036768397 0.0050098264 0.0041117448 0.0019089478 -515.35234 0 Loop time of 0.476571 on 1 procs for 544 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 = -515.348876658 -515.352338846 -515.352338846 Force two-norm initial, final = 0.81077 5.36999e-06 Force max component initial, final = 0.74403 3.97121e-06 Final line search alpha, max atom move = 1 3.97121e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38688 | 0.38688 | 0.38688 | 0.0 | 81.18 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 8.02 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 3.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.03632 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 990713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990713 -515.25908 -515.25908 226.91609 -184.20173 -13.186439 878.13643 -515.25908 0 990800 -515.26206 -515.26206 -4.7469313 -6.5423215 -7.4548516 -0.24362069 -515.26206 0 990900 -515.26208 -515.26208 0.63995554 0.70652281 0.71195712 0.50138669 -515.26208 0 991000 -515.26208 -515.26208 0.15845454 0.5719137 -0.074959393 -0.02159068 -515.26208 0 991100 -515.26208 -515.26208 -0.024716129 -0.14674238 0.050513328 0.022080666 -515.26208 0 991200 -515.26208 -515.26208 -0.013716982 -0.015717176 0.014551229 -0.039985001 -515.26208 0 991277 -515.26208 -515.26208 0.0022764915 0.00026150824 -0.0036013664 0.010169333 -515.26208 0 Loop time of 0.481835 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259083614 -515.262084108 -515.262084108 Force two-norm initial, final = 0.749826 8.65236e-06 Force max component initial, final = 0.696 8.05933e-06 Final line search alpha, max atom move = 1 8.05933e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40433 | 0.40433 | 0.40433 | 0.0 | 83.91 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 5.00 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 2.98 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.03848 | | | 7.99 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: 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 : 991277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991277 -515.18331 -515.18331 256.69641 -7.7795727 -60.143952 838.01274 -515.18331 0 991300 -515.18553 -515.18553 -24.997958 179.75972 -158.92751 -95.826077 -515.18553 0 991400 -515.18595 -515.18595 0.37133736 1.0438407 -1.5545516 1.624723 -515.18595 0 991500 -515.18596 -515.18596 -0.12356786 0.022550792 -1.3836083 0.99035391 -515.18596 0 991600 -515.18596 -515.18596 -0.21944873 -0.1172111 -0.53895911 -0.0021759832 -515.18596 0 991700 -515.18596 -515.18596 -0.18809834 -0.63804517 -0.41766872 0.49141888 -515.18596 0 991800 -515.18596 -515.18596 0.013755453 -0.032187166 -0.15631823 0.22977175 -515.18596 0 991900 -515.18596 -515.18596 -0.014786918 -0.10318085 -0.020935233 0.079755331 -515.18596 0 992000 -515.18596 -515.18596 -0.026388234 -0.048275122 -0.0087127501 -0.022176831 -515.18596 0 992069 -515.18596 -515.18596 2.1183467e-06 -3.5695236e-05 4.1981994e-05 6.8282301e-08 -515.18596 0 Loop time of 0.669601 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 = -515.183312867 -515.185958957 -515.185958957 Force two-norm initial, final = 0.699914 6.12714e-08 Force max component initial, final = 0.664366 3.32943e-08 Final line search alpha, max atom move = 1 3.32943e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56608 | 0.56608 | 0.56608 | 0.0 | 84.54 Neigh | 0.029535 | 0.029535 | 0.029535 | 0.0 | 4.41 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 2.91 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.05365 | | | 8.01 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: 19510 ave 19510 max 19510 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 = 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 : 992069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992069 -515.12769 -515.12769 283.65514 151.87703 -69.738221 768.82661 -515.12769 0 992100 -515.12952 -515.12952 5.0258745 13.89089 -21.797516 22.984249 -515.12952 0 992200 -515.12981 -515.12981 -13.290795 -21.04208 -16.156144 -2.6741621 -515.12981 0 992300 -515.12982 -515.12982 1.6764451 1.2126886 2.1716974 1.6449491 -515.12982 0 992400 -515.12982 -515.12982 -0.20349538 -0.26759097 -0.97463278 0.63173761 -515.12982 0 992500 -515.12982 -515.12982 -0.0057724632 -0.1777884 -0.047741117 0.20821213 -515.12982 0 992600 -515.12982 -515.12982 0.018862721 0.021178324 0.012474326 0.022935513 -515.12982 0 992656 -515.12982 -515.12982 -0.017385119 -0.0079913047 -0.018488442 -0.02567561 -515.12982 0 Loop time of 0.524699 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127693102 -515.129823258 -515.129823258 Force two-norm initial, final = 0.65041 2.5997e-05 Force max component initial, final = 0.609688 2.03608e-05 Final line search alpha, max atom move = 1 2.03608e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42069 | 0.42069 | 0.42069 | 0.0 | 80.18 Neigh | 0.047511 | 0.047511 | 0.047511 | 0.0 | 9.05 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.03961 | | | 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: 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 = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992656 -515.09256 -515.09256 180.69272 6.2628383 -61.624796 597.44013 -515.09256 0 992700 -515.09364 -515.09364 20.846703 83.135993 53.832159 -74.428042 -515.09364 0 992800 -515.09371 -515.09371 -1.0006182 -0.36528388 -1.1077106 -1.52886 -515.09371 0 992900 -515.09371 -515.09371 -0.12960335 -0.074610946 -0.14544678 -0.16875233 -515.09371 0 993000 -515.09371 -515.09371 -0.10637925 -0.06551452 -0.066167143 -0.18745609 -515.09371 0 993100 -515.09371 -515.09371 -0.179405 -0.17256583 -0.045803581 -0.3198456 -515.09371 0 993200 -515.09371 -515.09371 0.0025735801 0.0011795212 -0.0010127311 0.0075539502 -515.09371 0 993233 -515.09371 -515.09371 -0.014061928 -0.024296767 -0.009193648 -0.0086953672 -515.09371 0 Loop time of 0.499661 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.092557786 -515.093710639 -515.093710639 Force two-norm initial, final = 0.492975 2.186e-05 Force max component initial, final = 0.473918 1.92772e-05 Final line search alpha, max atom move = 1 1.92772e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41613 | 0.41613 | 0.41613 | 0.0 | 83.28 Neigh | 0.029332 | 0.029332 | 0.029332 | 0.0 | 5.87 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.03895 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 993233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993233 -515.0726 -515.0726 102.77749 -93.869714 -41.097254 443.29942 -515.0726 0 993300 -515.0731 -515.0731 -3.8861194 -1.0244838 -0.25455893 -10.379316 -515.0731 0 993400 -515.07312 -515.07312 -0.74575472 2.9305958 -6.0005136 0.83265361 -515.07312 0 993500 -515.07313 -515.07313 2.9943894 3.256127 1.4064885 4.3205527 -515.07313 0 993600 -515.07313 -515.07313 -0.027888712 -0.12752955 0.0598663 -0.016002889 -515.07313 0 993700 -515.07313 -515.07313 -0.017853881 -0.02552125 -0.014742536 -0.013297857 -515.07313 0 993718 -515.07313 -515.07313 -0.024732967 -0.02012093 -0.030109215 -0.023968756 -515.07313 0 Loop time of 0.416794 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 = -515.0725967 -515.073125393 -515.073125393 Force two-norm initial, final = 0.368739 3.45607e-05 Force max component initial, final = 0.351719 2.3893e-05 Final line search alpha, max atom move = 1 2.3893e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35007 | 0.35007 | 0.35007 | 0.0 | 83.99 Neigh | 0.021764 | 0.021764 | 0.021764 | 0.0 | 5.22 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 2.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03232 | | | 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: 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 = 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 : 993718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993718 -515.06709 -515.06709 107.7993 -1.7084869 -11.789133 336.89551 -515.06709 0 993800 -515.06732 -515.06732 -5.1384318 -8.4739805 -0.70443129 -6.2368836 -515.06732 0 993900 -515.06733 -515.06733 0.81884729 -0.72513001 0.49991406 2.6817578 -515.06733 0 994000 -515.06733 -515.06733 0.67297413 0.10518014 0.21184582 1.7018964 -515.06733 0 994100 -515.06733 -515.06733 0.19007478 -0.24132451 -0.036981027 0.84852986 -515.06733 0 994200 -515.06733 -515.06733 -0.030471481 -0.071067722 -0.079091711 0.05874499 -515.06733 0 994300 -515.06733 -515.06733 0.010155573 0.029834073 0.029884661 -0.029252014 -515.06733 0 994324 -515.06733 -515.06733 0.0394132 0.052671274 0.056264979 0.0093033459 -515.06733 0 Loop time of 0.494648 on 1 procs for 606 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067094064 -515.067327952 -515.067327952 Force two-norm initial, final = 0.270486 6.22139e-05 Force max component initial, final = 0.267333 4.46536e-05 Final line search alpha, max atom move = 1 4.46536e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42834 | 0.42834 | 0.42834 | 0.0 | 86.59 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 2.39 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 2.82 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.03997 | | | 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: 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 = 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 : 994324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994324 -515.0762 -515.0762 103.86659 89.579844 19.404249 202.61566 -515.0762 0 994400 -515.07626 -515.07626 4.6958246 9.1243972 -5.536335 10.499412 -515.07626 0 994500 -515.07626 -515.07626 -0.22931114 -0.41955131 -0.28648017 0.018098066 -515.07626 0 994600 -515.07626 -515.07626 0.1933348 -0.21468941 0.27364892 0.5210449 -515.07626 0 994700 -515.07626 -515.07626 -0.010246742 -0.0091269779 -0.012924721 -0.0086885285 -515.07626 0 994703 -515.07626 -515.07626 0.0012955914 -0.003975047 -0.0054562246 0.013318046 -515.07626 0 Loop time of 0.319978 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.076203567 -515.076261685 -515.076261685 Force two-norm initial, final = 0.177444 1.55058e-05 Force max component initial, final = 0.160798 1.05693e-05 Final line search alpha, max atom move = 1 1.05693e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27096 | 0.27096 | 0.27096 | 0.0 | 84.68 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 4.33 Comm | 0.0093489 | 0.0093489 | 0.0093489 | 0.0 | 2.92 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.11 Other | | 0.02539 | | | 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 = 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 : 994703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994703 -515.09932 -515.09932 80.09413 170.17317 48.968212 21.141013 -515.09932 0 994800 -515.09938 -515.09938 0.11276405 0.25432345 0.19319473 -0.10922604 -515.09938 0 994900 -515.09938 -515.09938 0.24311741 0.20177073 0.30788948 0.21969202 -515.09938 0 995000 -515.09938 -515.09938 0.063516411 0.058123533 -0.017422453 0.14984815 -515.09938 0 995100 -515.09938 -515.09938 0.0049207677 0.057761981 -0.064289511 0.021289833 -515.09938 0 995148 -515.09938 -515.09938 0.0034081039 0.0020045519 0.00095243947 0.0072673202 -515.09938 0 Loop time of 0.35721 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099315146 -515.099381408 -515.099381408 Force two-norm initial, final = 0.148435 6.35084e-06 Force max component initial, final = 0.135062 5.76811e-06 Final line search alpha, max atom move = 1 5.76811e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31454 | 0.31454 | 0.31454 | 0.0 | 88.06 Neigh | 0.0030363 | 0.0030363 | 0.0030363 | 0.0 | 0.85 Comm | 0.0098376 | 0.0098376 | 0.0098376 | 0.0 | 2.75 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.10 Other | | 0.02938 | | | 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 = 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 : 995148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995148 -515.13615 -515.13615 -32.162026 91.674352 68.310247 -256.47068 -515.13615 0 995200 -515.1366 -515.1366 -11.340874 -16.3438 21.480799 -39.15962 -515.1366 0 995300 -515.13662 -515.13662 -0.60706913 1.9104362 -7.3077304 3.5760869 -515.13662 0 995400 -515.13663 -515.13663 0.39510132 0.30593978 -1.4561315 2.3354957 -515.13663 0 995500 -515.13663 -515.13663 0.30459495 0.19569393 0.23304166 0.48504927 -515.13663 0 995521 -515.13663 -515.13663 -0.033282034 -0.033396205 -0.028752255 -0.037697643 -515.13663 0 Loop time of 0.325476 on 1 procs for 373 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 = -515.136152569 -515.136625732 -515.136625732 Force two-norm initial, final = 0.242182 6.47341e-05 Force max component initial, final = 0.203559 2.99216e-05 Final line search alpha, max atom move = 1 2.99216e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26511 | 0.26511 | 0.26511 | 0.0 | 81.45 Neigh | 0.024789 | 0.024789 | 0.024789 | 0.0 | 7.62 Comm | 0.0099652 | 0.0099652 | 0.0099652 | 0.0 | 3.06 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.11 Other | | 0.02521 | | | 7.74 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: 19494 ave 19494 max 19494 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 = 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 : 995521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995521 -515.19031 -515.19031 -219.89677 -127.5885 66.503406 -598.60522 -515.19031 0 995600 -515.19189 -515.19189 8.151288 3.9365223 24.156183 -3.6388413 -515.19189 0 995700 -515.19192 -515.19192 0.064732857 2.065218 -0.52601052 -1.3450089 -515.19192 0 995800 -515.19192 -515.19192 0.0097453336 -0.0075451752 0.056450438 -0.019669262 -515.19192 0 995900 -515.19192 -515.19192 0.00121988 -0.00032932707 0.002942539 0.0010464281 -515.19192 0 995985 -515.19192 -515.19192 -8.6436801e-08 1.5401032e-06 -1.4281011e-06 -3.7131249e-07 -515.19192 0 Loop time of 0.403735 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.190305558 -515.191917054 -515.191917054 Force two-norm initial, final = 0.513822 2.20966e-09 Force max component initial, final = 0.475068 1.22203e-09 Final line search alpha, max atom move = 1 1.22203e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33704 | 0.33704 | 0.33704 | 0.0 | 83.48 Neigh | 0.021643 | 0.021643 | 0.021643 | 0.0 | 5.36 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 2.99 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03249 | | | 8.05 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 = 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 : 995985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995985 -515.26357 -515.26357 -278.49737 -55.555148 37.941374 -817.87833 -515.26357 0 996000 -515.26568 -515.26568 29.73034 34.732374 -378.87291 433.33156 -515.26568 0 996100 -515.26621 -515.26621 -7.5302226 -24.135844 -3.5618612 5.1070371 -515.26621 0 996200 -515.26622 -515.26622 2.1415547 6.6318697 2.9885774 -3.1957831 -515.26622 0 996300 -515.26622 -515.26622 0.095796635 0.12088408 0.21116318 -0.04465736 -515.26622 0 996400 -515.26622 -515.26622 0.015604597 0.0064465382 0.025908536 0.014458715 -515.26622 0 996500 -515.26622 -515.26622 0.00023064013 -0.0022330525 0.001969127 0.00095584592 -515.26622 0 996600 -515.26622 -515.26622 9.2313671e-06 1.9423673e-05 1.3319407e-05 -5.0489785e-06 -515.26622 0 996700 -515.26622 -515.26622 9.6226051e-08 1.042842e-07 1.2291227e-07 6.1481686e-08 -515.26622 0 996799 -515.26622 -515.26622 3.0830901e-09 1.4573911e-09 2.6103599e-09 5.1815193e-09 -515.26622 0 Loop time of 0.676447 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263571578 -515.266219728 -515.266219728 Force two-norm initial, final = 0.680974 5.4971e-12 Force max component initial, final = 0.648927 4.11133e-12 Final line search alpha, max atom move = 1 4.11133e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57473 | 0.57473 | 0.57473 | 0.0 | 84.96 Neigh | 0.026138 | 0.026138 | 0.026138 | 0.0 | 3.86 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Other | | 0.05483 | | | 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: 19510 ave 19510 max 19510 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 : 996799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996799 -515.35114 -515.35114 -296.21962 87.783499 -24.506825 -951.93553 -515.35114 0 996800 -515.35127 -515.35127 204.84067 295.58086 252.85262 66.088547 -515.35127 0 996900 -515.35456 -515.35456 -55.603601 -28.770722 -59.733023 -78.307058 -515.35456 0 997000 -515.35458 -515.35458 0.25010628 0.18224554 1.2765386 -0.70846529 -515.35458 0 997100 -515.35458 -515.35458 0.031345569 0.011200225 0.12027388 -0.0374374 -515.35458 0 997200 -515.35458 -515.35458 0.066160112 0.55085299 -0.14032304 -0.21204961 -515.35458 0 997300 -515.35458 -515.35458 0.0018055778 -0.0035676851 -0.0012889399 0.010273358 -515.35458 0 997367 -515.35458 -515.35458 -0.00022979123 5.0493247e-05 0.00014302081 -0.00088288775 -515.35458 0 Loop time of 0.498482 on 1 procs for 568 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351136732 -515.354582149 -515.354582149 Force two-norm initial, final = 0.791706 7.2207e-07 Force max component initial, final = 0.75506 7.00356e-07 Final line search alpha, max atom move = 1 7.00356e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40909 | 0.40909 | 0.40909 | 0.0 | 82.07 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 6.88 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.03938 | | | 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: 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 = 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 : 997367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997367 -515.44589 -515.44589 -320.18595 157.16345 -91.67083 -1026.0505 -515.44589 0 997400 -515.44961 -515.44961 14.872097 46.110983 5.5757411 -7.0704341 -515.44961 0 997500 -515.44991 -515.44991 -14.286498 -23.719028 -26.253571 7.1131062 -515.44991 0 997600 -515.44991 -515.44991 0.028115857 -0.19884235 0.19560311 0.087586809 -515.44991 0 997700 -515.44991 -515.44991 0.2082251 0.036954193 0.19318642 0.39453469 -515.44991 0 997800 -515.44991 -515.44991 0.0014422318 -0.00074607116 -0.0031866081 0.0082593747 -515.44991 0 997900 -515.44991 -515.44991 0.00046673591 0.00030906462 0.00065485488 0.00043628824 -515.44991 0 998000 -515.44991 -515.44991 5.9045684e-05 6.8884185e-05 5.4409047e-05 5.384382e-05 -515.44991 0 Loop time of 0.539202 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445887459 -515.449914307 -515.449914307 Force two-norm initial, final = 0.86232 1.08071e-07 Force max component initial, final = 0.813586 5.45944e-08 Final line search alpha, max atom move = 1 5.45944e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44782 | 0.44782 | 0.44782 | 0.0 | 83.05 Neigh | 0.032128 | 0.032128 | 0.032128 | 0.0 | 5.96 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.11 Other | | 0.04252 | | | 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 = 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 : 998000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998000 -515.54281 -515.54281 -415.1879 4.7183855 -162.17178 -1088.1103 -515.54281 0 998100 -515.54743 -515.54743 -36.790187 -56.412872 -20.621266 -33.336422 -515.54743 0 998200 -515.54744 -515.54744 -1.4628877 -2.6941403 -1.2109929 -0.48352978 -515.54744 0 998300 -515.54745 -515.54745 -0.30827135 0.32557561 -3.2664643 2.0160747 -515.54745 0 998400 -515.54745 -515.54745 -0.29707449 -0.13836091 -0.42827408 -0.32458849 -515.54745 0 998474 -515.54745 -515.54745 0.00027966327 0.0010932355 0.00012975623 -0.00038400193 -515.54745 0 Loop time of 0.412427 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542813355 -515.54744574 -515.54744574 Force two-norm initial, final = 0.912447 2.59394e-06 Force max component initial, final = 0.862505 8.66137e-07 Final line search alpha, max atom move = 1 8.66137e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33568 | 0.33568 | 0.33568 | 0.0 | 81.39 Neigh | 0.031217 | 0.031217 | 0.031217 | 0.0 | 7.57 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 3.09 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.10 Other | | 0.03227 | | | 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: 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 : 998474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998474 -515.63923 -515.63923 -424.53388 -55.842858 -172.81876 -1044.94 -515.63923 0 998500 -515.64289 -515.64289 -199.45188 -249.70517 -233.6805 -114.96997 -515.64289 0 998600 -515.64356 -515.64356 1.7927828 2.1881806 2.7888524 0.40131532 -515.64356 0 998700 -515.64356 -515.64356 2.8045243 2.7796395 6.407377 -0.77344374 -515.64356 0 998800 -515.64356 -515.64356 -0.0093824146 0.003436138 0.0035859601 -0.035169342 -515.64356 0 998900 -515.64356 -515.64356 -4.4336607e-05 0.00034341466 -0.00036728863 -0.00010913585 -515.64356 0 999000 -515.64356 -515.64356 -1.5382141e-07 -1.8302203e-07 -1.1177642e-07 -1.6666579e-07 -515.64356 0 999014 -515.64356 -515.64356 -2.2920678e-08 -6.8528565e-07 -5.3715505e-07 1.1536787e-06 -515.64356 0 Loop time of 0.474481 on 1 procs for 540 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 = -515.639231586 -515.643559565 -515.643559565 Force two-norm initial, final = 0.881161 1.15412e-09 Force max component initial, final = 0.827958 9.14161e-10 Final line search alpha, max atom move = 1 9.14161e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39212 | 0.39212 | 0.39212 | 0.0 | 82.64 Neigh | 0.028897 | 0.028897 | 0.028897 | 0.0 | 6.09 Comm | 0.014543 | 0.014543 | 0.014543 | 0.0 | 3.06 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.11 Other | | 0.03829 | | | 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 = 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 : 999014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999014 -515.72692 -515.72692 -401.00259 -30.092794 -126.2373 -1046.6777 -515.72692 0 999100 -515.73085 -515.73085 -76.36324 -142.62114 -47.336773 -39.131806 -515.73085 0 999200 -515.73096 -515.73096 0.48573417 -1.6611585 0.70404509 2.4143159 -515.73096 0 999300 -515.73096 -515.73096 1.2784011 2.4200443 0.87095294 0.54420594 -515.73096 0 999400 -515.73096 -515.73096 -4.5617386 -6.2621669 -3.7016865 -3.7213626 -515.73096 0 999500 -515.73096 -515.73096 -0.030935406 -0.046365215 -0.008197941 -0.038243061 -515.73096 0 999599 -515.73096 -515.73096 0.0011891391 0.0013173928 -0.00070242248 0.0029524469 -515.73096 0 Loop time of 0.513546 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726924969 -515.730960889 -515.730960889 Force two-norm initial, final = 0.869219 2.77812e-06 Force max component initial, final = 0.829017 2.3387e-06 Final line search alpha, max atom move = 1 2.3387e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42309 | 0.42309 | 0.42309 | 0.0 | 82.39 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 6.47 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.04 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.04099 | | | 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 = 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 : 999599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999599 -515.79925 -515.79925 -386.91577 -37.613564 -64.304157 -1058.8296 -515.79925 0 999600 -515.79939 -515.79939 194.98535 308.31036 291.25275 -14.607041 -515.79939 0 999700 -515.80279 -515.80279 -50.319176 -74.027584 -10.809451 -66.120493 -515.80279 0 999800 -515.80281 -515.80281 2.4410543 0.013864713 -1.937522 9.2468201 -515.80281 0 999900 -515.80281 -515.80281 0.19603741 0.54136811 -0.22128184 0.26802595 -515.80281 0 1000000 -515.80281 -515.80281 0.6964382 0.61831687 1.4124213 0.058576382 -515.80281 0 1000100 -515.80281 -515.80281 -0.0080329688 -0.032564584 -0.0063109782 0.014776656 -515.80281 0 1000130 -515.80281 -515.80281 -0.0033113818 0.038298965 -0.025009089 -0.023224021 -515.80281 0 Loop time of 0.493759 on 1 procs for 531 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 = -515.799247002 -515.802809556 -515.802809556 Force two-norm initial, final = 0.864618 4.07261e-05 Force max component initial, final = 0.838319 3.03077e-05 Final line search alpha, max atom move = 1 3.03077e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39994 | 0.39994 | 0.39994 | 0.0 | 81.00 Neigh | 0.037108 | 0.037108 | 0.037108 | 0.0 | 7.52 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.04041 | | | 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: 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 = 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 : 1000130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000130 -515.84832 -515.84832 -292.31025 -61.806303 -4.0292949 -811.09514 -515.84832 0 1000200 -515.84992 -515.84992 0.77568076 -2.7573486 12.450446 -7.3660552 -515.84992 0 1000300 -515.84995 -515.84995 0.63783309 0.60209946 1.0487637 0.2626361 -515.84995 0 1000400 -515.84995 -515.84995 -0.086862063 -0.016166937 -0.21603615 -0.028383098 -515.84995 0 1000500 -515.84995 -515.84995 -0.12691945 0.24857259 -0.25702466 -0.37230629 -515.84995 0 1000583 -515.84995 -515.84995 0.010216271 -0.013668661 0.0085309109 0.035786562 -515.84995 0 Loop time of 0.420633 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848321731 -515.849953136 -515.849953136 Force two-norm initial, final = 0.658339 3.11882e-05 Force max component initial, final = 0.641927 2.8326e-05 Final line search alpha, max atom move = 1 2.8326e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34803 | 0.34803 | 0.34803 | 0.0 | 82.74 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 5.56 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.06 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.11 Other | | 0.03579 | | | 8.51 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: 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 : 1000583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000583 -515.86416 -515.86416 -147.50134 -105.27959 69.534804 -406.75923 -515.86416 0 1000600 -515.86441 -515.86441 -19.603866 -7.0971611 8.8414868 -60.555924 -515.86441 0 1000700 -515.86449 -515.86449 -0.36844689 -0.73771472 1.0936124 -1.4612383 -515.86449 0 1000800 -515.8645 -515.8645 2.0191348 2.3395983 3.7915406 -0.073734554 -515.8645 0 1000900 -515.8645 -515.8645 -0.11979786 0.3491754 -0.27334565 -0.43522332 -515.8645 0 1000988 -515.8645 -515.8645 -0.012389016 -0.017555706 -0.0093778905 -0.010233453 -515.8645 0 Loop time of 0.369381 on 1 procs for 405 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86416434 -515.864495401 -515.864495401 Force two-norm initial, final = 0.341111 2.47069e-05 Force max component initial, final = 0.321848 1.38894e-05 Final line search alpha, max atom move = 1 1.38894e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30211 | 0.30211 | 0.30211 | 0.0 | 81.79 Neigh | 0.024874 | 0.024874 | 0.024874 | 0.0 | 6.73 Comm | 0.011484 | 0.011484 | 0.011484 | 0.0 | 3.11 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.11 Other | | 0.03041 | | | 8.23 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: 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 = 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 : 1000988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000988 -515.84355 -515.84355 -8.6701838 -170.82085 134.88012 9.9301843 -515.84355 0 1001000 -515.84362 -515.84362 13.56439 8.9390531 16.577905 15.176212 -515.84362 0 1001100 -515.84362 -515.84362 -0.19777436 -0.92641151 0.040100565 0.29298786 -515.84362 0 1001200 -515.84362 -515.84362 -0.12012962 -0.038038789 -0.10353166 -0.21881841 -515.84362 0 1001300 -515.84362 -515.84362 -0.10809531 -0.19086568 -0.029663613 -0.10375663 -515.84362 0 1001362 -515.84362 -515.84362 0.011425904 -0.022180893 -0.022467105 0.078925711 -515.84362 0 Loop time of 0.347679 on 1 procs for 374 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843554663 -515.843618017 -515.843618017 Force two-norm initial, final = 0.177668 6.85869e-05 Force max component initial, final = 0.135146 6.24419e-05 Final line search alpha, max atom move = 1 6.24419e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30141 | 0.30141 | 0.30141 | 0.0 | 86.69 Neigh | 0.0048263 | 0.0048263 | 0.0048263 | 0.0 | 1.39 Comm | 0.0099695 | 0.0099695 | 0.0099695 | 0.0 | 2.87 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.11 Other | | 0.03101 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1001362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001362 -515.78956 -515.78956 124.90794 -214.79081 194.92422 394.59042 -515.78956 0 1001400 -515.79028 -515.79028 -0.40382102 -64.283281 44.906973 18.164846 -515.79028 0 1001500 -515.79032 -515.79032 1.9024621 2.3653353 0.45947445 2.8825766 -515.79032 0 1001600 -515.79032 -515.79032 0.028541594 0.011315612 0.044058011 0.030251161 -515.79032 0 1001700 -515.79032 -515.79032 -0.00011799643 0.00072509111 0.005791188 -0.0068702684 -515.79032 0 1001713 -515.79032 -515.79032 0.00018464989 0.00020099602 0.00023067562 0.00012227802 -515.79032 0 Loop time of 0.325529 on 1 procs for 351 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 = -515.789561866 -515.790321713 -515.790321713 Force two-norm initial, final = 0.407224 4.16304e-07 Force max component initial, final = 0.312183 1.82505e-07 Final line search alpha, max atom move = 1 1.82505e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2698 | 0.2698 | 0.2698 | 0.0 | 82.88 Neigh | 0.018282 | 0.018282 | 0.018282 | 0.0 | 5.62 Comm | 0.0099459 | 0.0099459 | 0.0099459 | 0.0 | 3.06 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.11 Other | | 0.02708 | | | 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: 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 = 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 : 1001713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001713 -515.71074 -515.71074 231.96014 -228.12494 215.86654 708.13882 -515.71074 0 1001800 -515.71266 -515.71266 -71.781297 -126.86205 -81.763381 -6.7184567 -515.71266 0 1001900 -515.71269 -515.71269 -2.4077895 1.5469763 -1.1945593 -7.5757856 -515.71269 0 1002000 -515.71269 -515.71269 1.542265 0.46849015 1.9033271 2.2549778 -515.71269 0 1002100 -515.71269 -515.71269 0.059787386 -0.13820397 -0.098240018 0.41580615 -515.71269 0 1002200 -515.71269 -515.71269 -0.016766406 0.015858326 0.047455835 -0.11361338 -515.71269 0 1002300 -515.71269 -515.71269 -0.00075829312 -0.0017074686 -0.0011683785 0.00060096768 -515.71269 0 1002340 -515.71269 -515.71269 0.0013141615 0.0021784242 -0.0057851932 0.0075492536 -515.71269 0 Loop time of 0.55989 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710743436 -515.712693024 -515.712693024 Force two-norm initial, final = 0.642335 7.78882e-06 Force max component initial, final = 0.560314 5.97279e-06 Final line search alpha, max atom move = 1 5.97279e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46307 | 0.46307 | 0.46307 | 0.0 | 82.71 Neigh | 0.03274 | 0.03274 | 0.03274 | 0.0 | 5.85 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.05 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.04633 | | | 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: 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 = 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 : 1002340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002340 -515.6197 -515.6197 310.9253 -193.01933 188.02908 937.76616 -515.6197 0 1002400 -515.62272 -515.62272 -5.087102 -0.04820204 -6.8012255 -8.4118784 -515.62272 0 1002500 -515.62282 -515.62282 7.9095429 11.501137 9.5724132 2.6550783 -515.62282 0 1002600 -515.62282 -515.62282 1.2427446 2.258648 2.5433255 -1.0737395 -515.62282 0 1002700 -515.62282 -515.62282 0.0050374563 0.20266843 0.036486688 -0.22404275 -515.62282 0 1002800 -515.62282 -515.62282 -0.019105158 -0.056974548 -0.015388219 0.015047292 -515.62282 0 1002845 -515.62282 -515.62282 0.00062683736 0.00026750252 0.0017822207 -0.00016921113 -515.62282 0 Loop time of 0.441583 on 1 procs for 505 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 = -515.619703351 -515.622821384 -515.622821384 Force two-norm initial, final = 0.806993 4.64417e-06 Force max component initial, final = 0.742153 1.41081e-06 Final line search alpha, max atom move = 1 1.41081e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36542 | 0.36542 | 0.36542 | 0.0 | 82.75 Neigh | 0.027174 | 0.027174 | 0.027174 | 0.0 | 6.15 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 3.01 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.03514 | | | 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: 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 = 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 : 1002845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002845 -515.67639 -515.67639 -385.85364 -195.33695 -24.364092 -937.85988 -515.67639 0 1002900 -515.679 -515.679 97.656016 118.92591 5.5630777 168.47906 -515.679 0 1003000 -515.67914 -515.67914 -0.2315869 -0.37596066 0.10436517 -0.42316521 -515.67914 0 1003100 -515.67914 -515.67914 -0.22574701 -1.0445354 -0.98461396 1.3519084 -515.67914 0 1003200 -515.67914 -515.67914 0.091120384 0.14675299 0.052079063 0.074529099 -515.67914 0 1003300 -515.67914 -515.67914 -0.016590087 -0.049924728 -0.02602588 0.026180348 -515.67914 0 1003400 -515.67914 -515.67914 0.0004560885 -0.00037176987 0.0017450235 -4.9881418e-06 -515.67914 0 1003414 -515.67914 -515.67914 -7.5273213e-05 -3.3866917e-05 -0.00014118089 -5.0771832e-05 -515.67914 0 Loop time of 0.504959 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67639425 -515.679141511 -515.679141511 Force two-norm initial, final = 0.782252 1.62168e-07 Force max component initial, final = 0.742455 1.1172e-07 Final line search alpha, max atom move = 1 1.1172e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41267 | 0.41267 | 0.41267 | 0.0 | 81.72 Neigh | 0.035923 | 0.035923 | 0.035923 | 0.0 | 7.11 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 3.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04035 | | | 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 = 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 : 1003414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003414 -515.59034 -515.59034 342.00584 -160.59111 179.9303 1006.6783 -515.59034 0 1003500 -515.59362 -515.59362 26.057342 60.241168 -25.005148 42.936007 -515.59362 0 1003600 -515.59364 -515.59364 -3.2236327 4.1374736 -10.977172 -2.8311993 -515.59364 0 1003700 -515.59365 -515.59365 -1.8525448 -0.50023113 3.0009306 -8.058334 -515.59365 0 1003800 -515.59365 -515.59365 -0.10042014 0.24394079 -0.063620398 -0.4815808 -515.59365 0 1003900 -515.59365 -515.59365 -0.61424761 -0.85160954 -0.5380831 -0.4530502 -515.59365 0 1004000 -515.59365 -515.59365 -0.22325592 0.2441991 -0.39615859 -0.51780829 -515.59365 0 1004100 -515.59365 -515.59365 -0.067965208 -0.063041156 -0.13099907 -0.0098553994 -515.59365 0 1004133 -515.59365 -515.59365 -0.00030986332 0.0045463933 -0.0054738765 -2.1067466e-06 -515.59365 0 Loop time of 0.658747 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590337529 -515.593648406 -515.593648406 Force two-norm initial, final = 0.852899 2.469e-05 Force max component initial, final = 0.796652 5.68338e-06 Final line search alpha, max atom move = 1 5.68338e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54392 | 0.54392 | 0.54392 | 0.0 | 82.57 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 6.17 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 3.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.11 Other | | 0.0535 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1004133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004133 -515.51133 -515.51133 340.52375 -153.44511 136.25183 1038.7645 -515.51133 0 1004200 -515.51477 -515.51477 17.679359 -3.523141 22.773001 33.788216 -515.51477 0 1004300 -515.51488 -515.51488 -0.087028797 1.1401388 -1.8288709 0.42764573 -515.51488 0 1004400 -515.51488 -515.51488 -0.31038961 -0.48958207 -0.18646299 -0.25512378 -515.51488 0 1004500 -515.51488 -515.51488 0.00019377337 0.0016476906 -0.0018305244 0.00076415383 -515.51488 0 1004600 -515.51488 -515.51488 0.00010158382 0.00026284036 -8.2188866e-05 0.00012409995 -515.51488 0 1004642 -515.51488 -515.51488 2.2777897e-07 1.1866469e-06 -1.5725271e-06 1.0692171e-06 -515.51488 0 Loop time of 0.454832 on 1 procs for 509 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 = -515.511327621 -515.514883589 -515.514883589 Force two-norm initial, final = 0.871356 5.61378e-09 Force max component initial, final = 0.822314 1.24527e-09 Final line search alpha, max atom move = 1 1.24527e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 81.97 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 6.77 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.08 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.03666 | | | 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 = 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 : 1004642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004642 -515.44295 -515.44295 319.25286 -139.97991 105.15217 992.58633 -515.44295 0 1004700 -515.44583 -515.44583 -36.355333 11.546226 -28.18498 -92.427245 -515.44583 0 1004800 -515.44597 -515.44597 1.3130625 -0.37714224 2.655328 1.6610016 -515.44597 0 1004900 -515.44598 -515.44598 1.2650387 1.1879604 3.3476878 -0.74053202 -515.44598 0 1005000 -515.44598 -515.44598 0.049715628 0.29699449 0.48849531 -0.63634292 -515.44598 0 1005100 -515.44598 -515.44598 -0.012082909 -0.03506625 0.015405987 -0.016588463 -515.44598 0 1005200 -515.44598 -515.44598 -0.00035310873 -0.00025805848 -0.00043497351 -0.00036629421 -515.44598 0 1005261 -515.44598 -515.44598 2.0303915e-08 -3.9333252e-07 1.7187506e-07 2.823692e-07 -515.44598 0 Loop time of 0.541405 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.442951639 -515.445975728 -515.445975728 Force two-norm initial, final = 0.827513 3.81918e-09 Force max component initial, final = 0.786025 7.62474e-10 Final line search alpha, max atom move = 1 7.62474e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45004 | 0.45004 | 0.45004 | 0.0 | 83.12 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 5.61 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 3.02 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.04395 | | | 8.12 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: 19510 ave 19510 max 19510 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 = 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 : 1005261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005261 -515.38881 -515.38881 359.61476 85.519916 90.838409 902.48596 -515.38881 0 1005300 -515.3911 -515.3911 27.428092 68.944571 -88.528249 101.86795 -515.3911 0 1005400 -515.39127 -515.39127 2.0409245 -13.933835 12.793031 7.2635771 -515.39127 0 1005500 -515.39128 -515.39128 -0.0079848128 -0.14573951 0.010245527 0.11153954 -515.39128 0 1005600 -515.39128 -515.39128 -0.054518933 -0.36853463 0.26753177 -0.062553933 -515.39128 0 1005673 -515.39128 -515.39128 -9.0393877e-05 -0.0027376993 -0.0022063687 0.0046728863 -515.39128 0 Loop time of 0.385171 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 = -515.388806475 -515.391275573 -515.391275573 Force two-norm initial, final = 0.748935 8.15222e-06 Force max component initial, final = 0.714893 3.70149e-06 Final line search alpha, max atom move = 1 3.70149e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30765 | 0.30765 | 0.30765 | 0.0 | 79.87 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 8.86 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 3.20 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.11 Other | | 0.03057 | | | 7.94 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 = 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 : 1005673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005673 -515.35224 -515.35224 311.07228 141.71307 66.979017 724.52474 -515.35224 0 1005700 -515.35362 -515.35362 20.129247 0.24500558 13.938461 46.204275 -515.35362 0 1005800 -515.3538 -515.3538 -3.9886477 3.8875023 -5.2854477 -10.567998 -515.3538 0 1005900 -515.35381 -515.35381 0.026314345 -0.34040272 0.97712526 -0.5577795 -515.35381 0 1006000 -515.35381 -515.35381 -0.010145479 0.0089421894 0.025196181 -0.064574806 -515.35381 0 1006100 -515.35381 -515.35381 -0.034380095 -0.044951433 -0.030544126 -0.027644726 -515.35381 0 1006132 -515.35381 -515.35381 -0.00015971135 -0.00013454976 -0.00015729717 -0.00018728712 -515.35381 0 Loop time of 0.395621 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352237778 -515.353806336 -515.353806336 Force two-norm initial, final = 0.608643 3.17924e-07 Force max component initial, final = 0.5741 1.48402e-07 Final line search alpha, max atom move = 1 1.48402e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33266 | 0.33266 | 0.33266 | 0.0 | 84.09 Neigh | 0.018584 | 0.018584 | 0.018584 | 0.0 | 4.70 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 3.00 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.03201 | | | 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: 19510 ave 19510 max 19510 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 : 1006132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006132 -515.32983 -515.32983 159.91934 -78.26898 40.796593 517.2304 -515.32983 0 1006200 -515.33052 -515.33052 5.115498 6.2173133 4.6402653 4.4889156 -515.33052 0 1006300 -515.33054 -515.33054 -0.3267779 -0.17941741 -0.36541897 -0.43549732 -515.33054 0 1006400 -515.33054 -515.33054 -0.20690254 -0.11334691 -0.16281187 -0.34454885 -515.33054 0 1006500 -515.33054 -515.33054 -0.028171288 -0.022579087 -0.032957837 -0.02897694 -515.33054 0 1006600 -515.33054 -515.33054 -1.6399061e-05 -2.8082192e-05 1.7140003e-05 -3.8254994e-05 -515.33054 0 1006700 -515.33054 -515.33054 1.5383978e-08 4.0708218e-08 1.619978e-08 -1.0756066e-08 -515.33054 0 1006768 -515.33054 -515.33054 1.0981015e-09 7.8721019e-10 2.5344928e-10 2.253645e-09 -515.33054 0 Loop time of 0.551223 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329832513 -515.330537492 -515.330537492 Force two-norm initial, final = 0.427577 3.38431e-12 Force max component initial, final = 0.409948 1.7861e-12 Final line search alpha, max atom move = 1 1.7861e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46611 | 0.46611 | 0.46611 | 0.0 | 84.56 Neigh | 0.023269 | 0.023269 | 0.023269 | 0.0 | 4.22 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 2.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.11 Other | | 0.04504 | | | 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: 19518 ave 19518 max 19518 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 : 1006768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006768 -515.31862 -515.31862 127.25986 -47.173843 25.042126 403.91129 -515.31862 0 1006800 -515.31893 -515.31893 -11.454661 24.109672 -17.834946 -40.638707 -515.31893 0 1006900 -515.31897 -515.31897 -1.0861587 0.19262107 1.1500107 -4.601108 -515.31897 0 1007000 -515.31897 -515.31897 -0.13230573 -0.41097925 -0.95220872 0.96627079 -515.31897 0 1007100 -515.31897 -515.31897 -0.33004314 -0.43837727 -0.07031738 -0.48143477 -515.31897 0 1007200 -515.31897 -515.31897 0.00095106687 -0.010727208 0.011308023 0.0022723862 -515.31897 0 1007300 -515.31897 -515.31897 0.00027664713 0.00027158232 0.0002403171 0.00031804197 -515.31897 0 1007400 -515.31897 -515.31897 1.1099495e-07 3.9275137e-07 -3.0293617e-07 2.4316964e-07 -515.31897 0 1007439 -515.31897 -515.31897 1.1500264e-08 1.1534059e-08 6.8919402e-08 -4.5952669e-08 -515.31897 0 Loop time of 0.589417 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318621896 -515.318967547 -515.318967547 Force two-norm initial, final = 0.328382 7.2491e-11 Force max component initial, final = 0.32018 5.46397e-11 Final line search alpha, max atom move = 1 5.46397e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50412 | 0.50412 | 0.50412 | 0.0 | 85.53 Neigh | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.08 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 2.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.11 Other | | 0.04936 | | | 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 = 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 : 1007439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007439 -515.31935 -515.31935 117.25918 42.210069 10.509859 299.0576 -515.31935 0 1007500 -515.31949 -515.31949 -2.9396748 -3.9143925 -4.2308506 -0.67378133 -515.31949 0 1007600 -515.31949 -515.31949 -0.4027212 0.38017867 -0.33329631 -1.255046 -515.31949 0 1007700 -515.31949 -515.31949 -0.3441158 -0.22326133 -1.4250536 0.61596758 -515.31949 0 1007800 -515.31949 -515.31949 0.16963313 -0.3105994 0.68944465 0.13005415 -515.31949 0 1007900 -515.31949 -515.31949 4.9622544e-05 -3.6983424e-05 0.00027634514 -9.0494083e-05 -515.31949 0 1007965 -515.31949 -515.31949 6.0590346e-05 9.8097612e-05 -4.0743979e-05 0.00012441741 -515.31949 0 Loop time of 0.453099 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319354562 -515.319491917 -515.319491917 Force two-norm initial, final = 0.241153 1.41364e-07 Force max component initial, final = 0.23709 9.86346e-08 Final line search alpha, max atom move = 1 9.86346e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 86.27 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.55 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 2.84 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.11 Other | | 0.03721 | | | 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: 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 = 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 : 1007965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007965 -515.33199 -515.33199 101.83333 128.85936 -2.8053471 179.44599 -515.33199 0 1008000 -515.33204 -515.33204 -1.1132192 1.648751 -3.8894687 -1.0989399 -515.33204 0 1008100 -515.33205 -515.33205 -0.15016337 -0.14558241 -0.1085049 -0.19640279 -515.33205 0 1008200 -515.33205 -515.33205 0.056605334 0.024491352 -0.034385369 0.17971002 -515.33205 0 1008264 -515.33205 -515.33205 0.00083574585 -0.0032812387 -0.0032788034 0.0090672796 -515.33205 0 Loop time of 0.289669 on 1 procs for 299 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 = -515.331994189 -515.33204656 -515.33204656 Force two-norm initial, final = 0.177613 1.72798e-05 Force max component initial, final = 0.142276 7.18915e-06 Final line search alpha, max atom move = 1 7.18915e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24754 | 0.24754 | 0.24754 | 0.0 | 85.46 Neigh | 0.0081327 | 0.0081327 | 0.0081327 | 0.0 | 2.81 Comm | 0.0083528 | 0.0083528 | 0.0083528 | 0.0 | 2.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.11 Other | | 0.02527 | | | 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 = 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 : 1008264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008264 -515.35591 -515.35591 57.534057 166.80454 -14.66631 20.463941 -515.35591 0 1008300 -515.35603 -515.35603 -0.61095523 -0.52913056 -0.68240559 -0.62132954 -515.35603 0 1008400 -515.35603 -515.35603 0.014844577 0.012552858 0.0036770454 0.028303828 -515.35603 0 1008500 -515.35603 -515.35603 0.00087507803 0.0020140386 -0.00060734317 0.0012185386 -515.35603 0 1008600 -515.35603 -515.35603 2.0304898e-05 3.3115972e-07 -6.0578674e-06 6.6641402e-05 -515.35603 0 1008699 -515.35603 -515.35603 -1.9494962e-10 -7.2966279e-09 5.7877961e-08 -5.1166182e-08 -515.35603 0 Loop time of 0.382582 on 1 procs for 435 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 = -515.355908928 -515.356034971 -515.356034971 Force two-norm initial, final = 0.14792 1.45392e-10 Force max component initial, final = 0.132262 4.58942e-11 Final line search alpha, max atom move = 1 4.58942e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3345 | 0.3345 | 0.3345 | 0.0 | 87.43 Neigh | 0.0043371 | 0.0043371 | 0.0043371 | 0.0 | 1.13 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 2.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.03268 | | | 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: 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 : 1008699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008699 -515.39258 -515.39258 -109.57951 -47.86639 -30.357763 -250.51437 -515.39258 0 1008700 -515.3926 -515.3926 77.502494 88.214625 96.872304 47.420553 -515.3926 0 1008800 -515.3932 -515.3932 -0.051837708 0.99182163 -5.8394311 4.6920964 -515.3932 0 1008900 -515.3932 -515.3932 0.40037869 0.032440621 0.5822227 0.58647273 -515.3932 0 1009000 -515.3932 -515.3932 -0.061909624 0.31752164 -0.044421811 -0.4588287 -515.3932 0 1009067 -515.3932 -515.3932 -0.00013614191 -0.0038121083 0.0033456926 5.7990019e-05 -515.3932 0 Loop time of 0.339292 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 = -515.392584203 -515.393204757 -515.393204757 Force two-norm initial, final = 0.235544 5.90392e-06 Force max component initial, final = 0.198639 3.02245e-06 Final line search alpha, max atom move = 1 3.02245e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28179 | 0.28179 | 0.28179 | 0.0 | 83.05 Neigh | 0.018863 | 0.018863 | 0.018863 | 0.0 | 5.56 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 3.01 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.11 Other | | 0.02798 | | | 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: 19494 ave 19494 max 19494 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 : 1009067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009067 -515.4449 -515.4449 -198.1549 -73.615071 -35.654278 -485.19536 -515.4449 0 1009100 -515.44614 -515.44614 -18.416077 -8.7210364 -33.799227 -12.727969 -515.44614 0 1009200 -515.4462 -515.4462 3.3088981 -4.2508132 4.6314544 9.5460531 -515.4462 0 1009300 -515.4462 -515.4462 -1.12201 -0.072751351 0.49334914 -3.7866278 -515.4462 0 1009400 -515.4462 -515.4462 0.056917728 0.058522447 0.056135043 0.056095696 -515.4462 0 1009419 -515.4462 -515.4462 -0.045660598 -0.063784065 -0.07918311 0.0059853823 -515.4462 0 Loop time of 0.348662 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.444895359 -515.446202499 -515.446202499 Force two-norm initial, final = 0.421147 9.19656e-05 Force max component initial, final = 0.384677 6.27646e-05 Final line search alpha, max atom move = 1 6.27646e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28456 | 0.28456 | 0.28456 | 0.0 | 81.61 Neigh | 0.024225 | 0.024225 | 0.024225 | 0.0 | 6.95 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 3.07 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.11 Other | | 0.02872 | | | 8.24 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 = 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 : 1009419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009419 -515.51001 -515.51001 -182.30426 110.41979 -29.483158 -627.84942 -515.51001 0 1009500 -515.51171 -515.51171 -11.007109 -20.733108 -2.0411378 -10.247082 -515.51171 0 1009600 -515.51174 -515.51174 -2.4719755 -3.3515081 -2.8832656 -1.1811529 -515.51174 0 1009700 -515.51174 -515.51174 -0.97823842 -1.2999337 -1.1305076 -0.50427399 -515.51174 0 1009800 -515.51174 -515.51174 0.012534704 -0.029215577 0.032347351 0.034472339 -515.51174 0 1009900 -515.51174 -515.51174 0.019011994 0.01940245 -0.024243394 0.061876927 -515.51174 0 1009948 -515.51174 -515.51174 0.0025122066 -0.020221909 0.0079163693 0.019842159 -515.51174 0 Loop time of 0.525254 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510006263 -515.511738111 -515.511738111 Force two-norm initial, final = 0.535272 2.35346e-05 Force max component initial, final = 0.49768 1.60254e-05 Final line search alpha, max atom move = 1 1.60254e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43778 | 0.43778 | 0.43778 | 0.0 | 83.35 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 5.05 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 2.99 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.11 Other | | 0.04458 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1009948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009948 -515.58247 -515.58247 -221.28353 137.46742 -52.855729 -748.46227 -515.58247 0 1010000 -515.58451 -515.58451 38.901734 24.867474 61.989307 29.848421 -515.58451 0 1010100 -515.58469 -515.58469 8.9447296 -9.9467932 15.938861 20.842121 -515.58469 0 1010200 -515.58469 -515.58469 -0.91657075 -1.384811 0.95077591 -2.3156771 -515.58469 0 1010300 -515.58469 -515.58469 -2.1511644 -3.3959167 -0.3657312 -2.6918452 -515.58469 0 1010400 -515.58469 -515.58469 -0.019991345 0.026910469 -0.0046496922 -0.082234812 -515.58469 0 1010500 -515.58469 -515.58469 0.064298917 0.060558169 0.064858673 0.06747991 -515.58469 0 1010600 -515.58469 -515.58469 -0.015545189 -0.015617474 -0.017479479 -0.013538615 -515.58469 0 1010700 -515.58469 -515.58469 6.5544083e-07 1.2538679e-05 1.8639904e-05 -2.9212261e-05 -515.58469 0 1010733 -515.58469 -515.58469 -1.8680901e-05 -3.840054e-05 -4.486788e-05 2.7225717e-05 -515.58469 0 Loop time of 0.827853 on 1 procs for 785 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 = -515.58247208 -515.584690181 -515.584690181 Force two-norm initial, final = 0.634031 5.32169e-08 Force max component initial, final = 0.593173 3.55507e-08 Final line search alpha, max atom move = 1 3.55507e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70155 | 0.70155 | 0.70155 | 0.0 | 84.74 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 4.25 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.06705 | | | 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: 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 = 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 : 1010733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010733 -515.65991 -515.65991 -273.97454 73.39888 -97.037282 -798.28522 -515.65991 0 1010800 -515.66232 -515.66232 -3.4974825 2.9581528 -35.186068 21.735468 -515.66232 0 1010900 -515.66238 -515.66238 -0.32642909 -0.38040882 -0.53509912 -0.063779342 -515.66238 0 1011000 -515.66238 -515.66238 0.47965395 0.59720296 0.50956818 0.3321907 -515.66238 0 1011100 -515.66238 -515.66238 3.4825344e-05 0.004097915 0.00031872247 -0.0043121614 -515.66238 0 1011200 -515.66238 -515.66238 -2.9690287e-06 -3.1469296e-06 -1.8258488e-06 -3.9343076e-06 -515.66238 0 1011204 -515.66238 -515.66238 1.5667789e-06 3.0314226e-06 -4.309866e-06 5.97878e-06 -515.66238 0 Loop time of 0.443025 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659913522 -515.662381054 -515.662381054 Force two-norm initial, final = 0.670317 6.37955e-09 Force max component initial, final = 0.632513 4.73752e-09 Final line search alpha, max atom move = 1 4.73752e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36035 | 0.36035 | 0.36035 | 0.0 | 81.34 Neigh | 0.033709 | 0.033709 | 0.033709 | 0.0 | 7.61 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03499 | | | 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: 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 = 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 : 1011204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011204 -515.7358 -515.7358 -223.22685 152.42325 -122.83468 -699.26912 -515.7358 0 1011300 -515.73771 -515.73771 18.195415 -5.5885395 14.589198 45.585587 -515.73771 0 1011400 -515.73772 -515.73772 1.8778807 2.1491874 0.64450641 2.8399483 -515.73772 0 1011500 -515.73772 -515.73772 0.71544552 1.8997884 -0.63233729 0.87888541 -515.73772 0 1011600 -515.73772 -515.73772 -0.42431509 -0.46076048 -0.45819581 -0.35398897 -515.73772 0 1011700 -515.73772 -515.73772 -0.014622802 -0.01675284 -0.01577046 -0.011345107 -515.73772 0 1011800 -515.73772 -515.73772 -0.00041215926 7.6287863e-05 -0.0018642958 0.00055153014 -515.73772 0 1011841 -515.73772 -515.73772 0.0019905969 0.0028908338 0.0013404192 0.0017405377 -515.73772 0 Loop time of 0.576047 on 1 procs for 637 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 = -515.735801426 -515.737722712 -515.737722712 Force two-norm initial, final = 0.602211 2.92013e-06 Force max component initial, final = 0.553913 2.28914e-06 Final line search alpha, max atom move = 1 2.28914e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47983 | 0.47983 | 0.47983 | 0.0 | 83.30 Neigh | 0.032568 | 0.032568 | 0.032568 | 0.0 | 5.65 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 2.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.11 Other | | 0.04599 | | | 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 = 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 : 1011841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011841 -515.79849 -515.79849 -189.47784 171.51754 -169.14678 -570.80429 -515.79849 0 1011900 -515.79971 -515.79971 24.951476 23.966067 17.698052 33.190308 -515.79971 0 1012000 -515.79976 -515.79976 -0.83131586 -1.1892485 -1.0747562 -0.22994287 -515.79976 0 1012100 -515.79976 -515.79976 -0.015974884 0.09935239 0.059795545 -0.20707259 -515.79976 0 1012177 -515.79976 -515.79976 0.0045480153 0.0030691888 0.0024810196 0.0080938375 -515.79976 0 Loop time of 0.308527 on 1 procs for 336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.798486883 -515.799758071 -515.799758071 Force two-norm initial, final = 0.510973 1.08841e-05 Force max component initial, final = 0.452056 6.41051e-06 Final line search alpha, max atom move = 1 6.41051e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.254 | 0.254 | 0.254 | 0.0 | 82.33 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 6.62 Comm | 0.0092642 | 0.0092642 | 0.0092642 | 0.0 | 3.00 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.10 Other | | 0.02446 | | | 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: 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 = 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 : 1012177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012177 -515.83841 -515.83841 -209.14288 102.60803 -183.62933 -546.40736 -515.83841 0 1012200 -515.83911 -515.83911 52.488322 80.376783 -12.777149 89.865332 -515.83911 0 1012300 -515.83931 -515.83931 2.0635118 2.9965153 5.4769017 -2.2828817 -515.83931 0 1012400 -515.83932 -515.83932 -0.046799128 -0.61362099 0.18969842 0.28352518 -515.83932 0 1012500 -515.83932 -515.83932 0.068186036 0.047124234 0.090100131 0.067333743 -515.83932 0 1012600 -515.83932 -515.83932 6.6073283e-06 8.3145672e-06 1.7226337e-05 -5.718919e-06 -515.83932 0 1012700 -515.83932 -515.83932 4.3082113e-08 5.3274727e-07 -2.8846362e-07 -1.1503732e-07 -515.83932 0 1012788 -515.83932 -515.83932 2.8028865e-08 3.7256547e-08 2.3233725e-08 2.3596323e-08 -515.83932 0 Loop time of 0.53917 on 1 procs for 611 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 = -515.838413135 -515.839316548 -515.839316548 Force two-norm initial, final = 0.474492 4.10653e-11 Force max component initial, final = 0.432659 2.9491e-11 Final line search alpha, max atom move = 1 2.9491e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46023 | 0.46023 | 0.46023 | 0.0 | 85.36 Neigh | 0.018929 | 0.018929 | 0.018929 | 0.0 | 3.51 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 2.86 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.04389 | | | 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: 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 = 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 : 1012788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012788 -515.85034 -515.85034 -170.04632 41.951369 -141.07495 -411.01537 -515.85034 0 1012800 -515.85052 -515.85052 -13.890926 94.818638 -14.078523 -122.41289 -515.85052 0 1012900 -515.8507 -515.8507 7.5432903 -20.168897 20.892988 21.90578 -515.8507 0 1013000 -515.8507 -515.8507 0.87995277 0.95374288 -0.76663533 2.4527508 -515.8507 0 1013100 -515.8507 -515.8507 -0.99722608 -0.70286254 -0.62987215 -1.6589435 -515.8507 0 1013200 -515.8507 -515.8507 -0.06125164 -0.18352564 -0.11573856 0.11550928 -515.8507 0 1013266 -515.8507 -515.8507 -0.0034507508 -0.0039876084 -0.01151379 0.0051491456 -515.8507 0 Loop time of 0.430479 on 1 procs for 478 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 = -515.850344755 -515.850702735 -515.850702735 Force two-norm initial, final = 0.348419 2.6303e-05 Force max component initial, final = 0.325386 9.11398e-06 Final line search alpha, max atom move = 1 9.11398e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35122 | 0.35122 | 0.35122 | 0.0 | 81.59 Neigh | 0.032311 | 0.032311 | 0.032311 | 0.0 | 7.51 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.04 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.10 Other | | 0.03332 | | | 7.74 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: 19518 ave 19518 max 19518 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 = 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 : 1013266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013266 -515.83023 -515.83023 -65.787963 -15.731931 -81.971391 -99.660567 -515.83023 0 1013300 -515.8303 -515.8303 -0.91671045 -1.8029445 4.0338568 -4.9810437 -515.8303 0 1013400 -515.8303 -515.8303 -0.0073621793 0.00090550235 -0.018939498 -0.0040525423 -515.8303 0 1013447 -515.8303 -515.8303 0.014381425 -0.012063839 0.024341184 0.03086693 -515.8303 0 Loop time of 0.153026 on 1 procs for 181 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 = -515.830229908 -515.830301734 -515.830301734 Force two-norm initial, final = 0.114429 3.87106e-05 Force max component initial, final = 0.0788848 2.4432e-05 Final line search alpha, max atom move = 1 2.4432e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13318 | 0.13318 | 0.13318 | 0.0 | 87.03 Neigh | 0.0030463 | 0.0030463 | 0.0030463 | 0.0 | 1.99 Comm | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 2.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.10 Other | | 0.01237 | | | 8.09 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: 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 = 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 : 1013447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013447 -515.77777 -515.77777 66.693013 -64.846267 -11.483088 276.4084 -515.77777 0 1013500 -515.77846 -515.77846 -17.877183 -21.894944 -35.128402 3.391797 -515.77846 0 1013600 -515.77848 -515.77848 0.28516048 0.21687795 0.57567226 0.062931237 -515.77848 0 1013700 -515.77848 -515.77848 0.56879694 0.7474325 -0.068682552 1.0276409 -515.77848 0 1013800 -515.77848 -515.77848 0.11044738 0.61783425 0.21436063 -0.50085273 -515.77848 0 1013900 -515.77848 -515.77848 -0.0090176971 -0.0047499873 -0.01152146 -0.010781644 -515.77848 0 1013915 -515.77848 -515.77848 0.0073912356 0.009387288 0.0036855986 0.0091008202 -515.77848 0 Loop time of 0.412205 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777770813 -515.778477156 -515.778477156 Force two-norm initial, final = 0.259862 1.09835e-05 Force max component initial, final = 0.218779 7.43127e-06 Final line search alpha, max atom move = 1 7.43127e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34439 | 0.34439 | 0.34439 | 0.0 | 83.55 Neigh | 0.022713 | 0.022713 | 0.022713 | 0.0 | 5.51 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 2.94 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.10 Other | | 0.03248 | | | 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: 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 : 1013915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013915 -515.69847 -515.69847 189.42743 -94.348613 50.874227 611.75669 -515.69847 0 1014000 -515.70057 -515.70057 -6.8440996 -19.662484 11.404428 -12.274243 -515.70057 0 1014100 -515.70059 -515.70059 -0.73243752 -0.56377779 -0.75091335 -0.88262142 -515.70059 0 1014200 -515.70059 -515.70059 -0.028745348 0.039461977 -0.017176975 -0.10852105 -515.70059 0 1014300 -515.70059 -515.70059 -0.00020995144 0.00025248754 0.00029343755 -0.0011757794 -515.70059 0 1014400 -515.70059 -515.70059 7.1194671e-08 -3.2933008e-08 1.2474518e-07 1.2177184e-07 -515.70059 0 1014500 -515.70059 -515.70059 4.2658307e-09 7.4888496e-09 -9.2197179e-09 1.452836e-08 -515.70059 0 1014503 -515.70059 -515.70059 -7.4778904e-09 -4.7843379e-09 -9.411891e-09 -8.2374423e-09 -515.70059 0 Loop time of 0.511046 on 1 procs for 588 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 = -515.698473469 -515.700589065 -515.700589065 Force two-norm initial, final = 0.532655 1.41036e-11 Force max component initial, final = 0.484255 7.45173e-12 Final line search alpha, max atom move = 1 7.45173e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43094 | 0.43094 | 0.43094 | 0.0 | 84.33 Neigh | 0.024484 | 0.024484 | 0.024484 | 0.0 | 4.79 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 2.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04019 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1014503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014503 -515.60212 -515.60212 312.85069 -57.949773 119.84684 876.65499 -515.60212 0 1014600 -515.6056 -515.6056 5.1034926 4.5626462 -9.8056499 20.553482 -515.6056 0 1014700 -515.60567 -515.60567 0.074416323 0.33472309 0.37997823 -0.49145235 -515.60567 0 1014800 -515.60567 -515.60567 0.15893422 -0.28922782 0.59814081 0.16788966 -515.60567 0 1014900 -515.60567 -515.60567 -0.030161761 -0.58351651 0.25101681 0.24201441 -515.60567 0 1015000 -515.60567 -515.60567 0.0024480752 0.0028530667 0.0019008063 0.0025903526 -515.60567 0 1015100 -515.60567 -515.60567 6.0232768e-05 -0.00019789694 0.00029312312 8.5472118e-05 -515.60567 0 1015200 -515.60567 -515.60567 1.2885645e-06 2.5951374e-06 4.725773e-07 7.9797885e-07 -515.60567 0 1015300 -515.60567 -515.60567 -2.347207e-08 -3.8003325e-08 -7.725039e-09 -2.4687847e-08 -515.60567 0 1015338 -515.60567 -515.60567 2.281343e-09 3.2543804e-10 3.6536883e-09 2.8649026e-09 -515.60567 0 Loop time of 0.71214 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602122244 -515.605667359 -515.605667359 Force two-norm initial, final = 0.749853 4.0727e-12 Force max component initial, final = 0.694105 2.89362e-12 Final line search alpha, max atom move = 1 2.89362e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60682 | 0.60682 | 0.60682 | 0.0 | 85.21 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 3.89 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.0565 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1015338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015338 -515.49924 -515.49924 393.82933 -4.8565924 163.76321 1022.5814 -515.49924 0 1015400 -515.5035 -515.5035 -9.2723678 -4.9203486 -9.0374093 -13.859345 -515.5035 0 1015500 -515.50367 -515.50367 2.1114614 11.441198 3.6845623 -8.7913758 -515.50367 0 1015600 -515.50368 -515.50368 0.23928752 -0.68458534 0.25680267 1.1456452 -515.50368 0 1015700 -515.50368 -515.50368 0.5662895 0.7757413 0.45884972 0.46427749 -515.50368 0 1015800 -515.50368 -515.50368 -0.0059288645 0.006781897 -0.011905878 -0.012662613 -515.50368 0 1015900 -515.50368 -515.50368 -0.00017025093 0.00096041809 -0.00046382932 -0.0010073416 -515.50368 0 1015910 -515.50368 -515.50368 0.00017490798 -0.001377518 0.0011600971 0.00074214487 -515.50368 0 Loop time of 0.502062 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 = -515.499239999 -515.503676952 -515.503676952 Force two-norm initial, final = 0.872146 1.55087e-06 Force max component initial, final = 0.80989 1.09147e-06 Final line search alpha, max atom move = 1 1.09147e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41417 | 0.41417 | 0.41417 | 0.0 | 82.49 Neigh | 0.032973 | 0.032973 | 0.032973 | 0.0 | 6.57 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.03919 | | | 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 = 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 : 1015910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015910 -515.39701 -515.39701 344.77796 -104.92848 131.5668 1007.6955 -515.39701 0 1016000 -515.40118 -515.40118 8.3245523 18.212921 11.550007 -4.7892713 -515.40118 0 1016100 -515.4012 -515.4012 -0.98473417 -4.2274718 0.9375276 0.33574167 -515.4012 0 1016200 -515.4012 -515.4012 -0.21690738 0.20910128 -0.23459285 -0.62523058 -515.4012 0 1016300 -515.4012 -515.4012 -0.0017868329 0.01583954 -0.0018959186 -0.01930412 -515.4012 0 1016335 -515.4012 -515.4012 0.011417458 0.011334198 0.010450152 0.012468025 -515.4012 0 Loop time of 0.377167 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 = -515.397009805 -515.401203438 -515.401203438 Force two-norm initial, final = 0.860401 2.09686e-05 Force max component initial, final = 0.798382 9.87756e-06 Final line search alpha, max atom move = 1 9.87756e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31346 | 0.31346 | 0.31346 | 0.0 | 83.11 Neigh | 0.022037 | 0.022037 | 0.022037 | 0.0 | 5.84 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.96 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.10 Other | | 0.03004 | | | 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 = 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 : 1016335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016335 -515.29682 -515.29682 274.56429 -215.24076 82.213344 956.7203 -515.29682 0 1016400 -515.30046 -515.30046 7.7173328 -1.4100715 50.809229 -26.247159 -515.30046 0 1016500 -515.30054 -515.30054 -3.1375451 -4.0825924 2.3720662 -7.702109 -515.30054 0 1016600 -515.30055 -515.30055 -4.1085724 -3.322151 -8.124584 -0.87898222 -515.30055 0 1016700 -515.30055 -515.30055 -5.0616079 -6.2900138 -3.2597675 -5.6350422 -515.30055 0 1016800 -515.30055 -515.30055 -0.32648826 0.13196569 -0.08612114 -1.0253093 -515.30055 0 1016900 -515.30055 -515.30055 0.044966971 -0.0027352982 -0.032653862 0.17029007 -515.30055 0 1017000 -515.30055 -515.30055 -0.091175887 -0.10958207 -0.075262178 -0.088683412 -515.30055 0 1017063 -515.30055 -515.30055 0.0069364233 0.0057097333 0.0087958785 0.0063036581 -515.30055 0 Loop time of 0.666423 on 1 procs for 728 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 = -515.296818876 -515.300547514 -515.300547514 Force two-norm initial, final = 0.825742 1.08372e-05 Force max component initial, final = 0.75823 6.97275e-06 Final line search alpha, max atom move = 1 6.97275e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55735 | 0.55735 | 0.55735 | 0.0 | 83.63 Neigh | 0.033922 | 0.033922 | 0.033922 | 0.0 | 5.09 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 2.92 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.12 Other | | 0.05475 | | | 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: 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 = 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 : 1017063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017063 -515.20377 -515.20377 288.05237 -114.22465 44.333924 934.04783 -515.20377 0 1017100 -515.20703 -515.20703 -3.9661296 -44.941275 20.134861 12.908025 -515.20703 0 1017200 -515.20723 -515.20723 -17.252394 -29.602556 0.75288694 -22.907512 -515.20723 0 1017300 -515.20723 -515.20723 -0.56120618 -0.16400715 -0.62607046 -0.89354094 -515.20723 0 1017400 -515.20723 -515.20723 -1.2447113 -1.184726 -0.76731953 -1.7820883 -515.20723 0 1017500 -515.20724 -515.20724 -0.027610053 0.067007481 0.011288756 -0.1611264 -515.20724 0 1017586 -515.20724 -515.20724 -0.085194697 -0.061997405 -0.054684498 -0.13890219 -515.20724 0 Loop time of 0.472102 on 1 procs for 523 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 = -515.203768568 -515.207235117 -515.207235117 Force two-norm initial, final = 0.788703 0.000133569 Force max component initial, final = 0.740465 0.000110107 Final line search alpha, max atom move = 1 0.000110107 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39023 | 0.39023 | 0.39023 | 0.0 | 82.66 Neigh | 0.029574 | 0.029574 | 0.029574 | 0.0 | 6.26 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 3.01 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.03753 | | | 7.95 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 = 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 : 1017586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017586 -515.12567 -515.12567 299.60203 45.579517 -21.310273 874.53683 -515.12567 0 1017600 -515.12802 -515.12802 -205.23084 -198.14003 -175.68142 -241.87107 -515.12802 0 1017700 -515.12865 -515.12865 1.5455695 -11.88599 3.9485715 12.574127 -515.12865 0 1017800 -515.12866 -515.12866 -0.17315409 -0.65785789 -0.58654117 0.72493679 -515.12866 0 1017900 -515.12866 -515.12866 -0.51449211 -0.10410086 -1.6233534 0.1839779 -515.12866 0 1018000 -515.12866 -515.12866 0.00094553331 -0.47477667 0.23072141 0.24689186 -515.12866 0 1018100 -515.12866 -515.12866 0.0064264478 0.0039704356 -0.098856028 0.11416494 -515.12866 0 1018200 -515.12866 -515.12866 -0.011062888 -0.00014827591 -0.010556083 -0.022484303 -515.12866 0 1018211 -515.12866 -515.12866 -0.0041277706 -0.012736045 0.0061715783 -0.0058188453 -515.12866 0 Loop time of 0.557579 on 1 procs for 625 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 = -515.125671515 -515.128659307 -515.128659307 Force two-norm initial, final = 0.730316 1.38011e-05 Force max component initial, final = 0.693499 1.01026e-05 Final line search alpha, max atom move = 1 1.01026e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46661 | 0.46661 | 0.46661 | 0.0 | 83.68 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 4.97 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.11 Other | | 0.04617 | | | 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: 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 = 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 : 1018211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018211 -515.06846 -515.06846 296.44141 172.46708 -62.94366 779.80081 -515.06846 0 1018300 -515.07073 -515.07073 18.749224 23.360846 18.178029 14.708797 -515.07073 0 1018400 -515.07076 -515.07076 0.052116541 0.12493365 0.56925289 -0.53783692 -515.07076 0 1018500 -515.07076 -515.07076 0.15538361 0.44273378 0.2058051 -0.18238804 -515.07076 0 1018600 -515.07076 -515.07076 -0.17445811 -0.18959234 -0.1919744 -0.14180759 -515.07076 0 1018700 -515.07076 -515.07076 -0.00062747724 0.0026849424 0.001198082 -0.0057654562 -515.07076 0 1018734 -515.07076 -515.07076 0.00052477992 0.0021114446 -0.0012002472 0.00066314238 -515.07076 0 Loop time of 0.474339 on 1 procs for 523 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 = -515.068461177 -515.070760487 -515.070760487 Force two-norm initial, final = 0.662473 2.64218e-06 Force max component initial, final = 0.618578 1.67532e-06 Final line search alpha, max atom move = 1 1.67532e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39116 | 0.39116 | 0.39116 | 0.0 | 82.47 Neigh | 0.031215 | 0.031215 | 0.031215 | 0.0 | 6.58 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 3.05 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.10 Other | | 0.03691 | | | 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: 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 : 1018734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018734 -515.03222 -515.03222 170.56971 -4.7842917 -72.066645 588.56008 -515.03222 0 1018800 -515.03337 -515.03337 -3.2312964 -12.417414 -5.1419878 7.865513 -515.03337 0 1018900 -515.0334 -515.0334 -0.42285813 -1.7926854 -1.3975267 1.9216377 -515.0334 0 1019000 -515.0334 -515.0334 -0.59993998 -3.0323349 0.85720381 0.37531111 -515.0334 0 1019100 -515.0334 -515.0334 -1.4317138 -1.6340583 -0.86059534 -1.8004876 -515.0334 0 1019200 -515.0334 -515.0334 -0.065508369 0.029855394 -0.1420082 -0.084372299 -515.0334 0 1019300 -515.0334 -515.0334 -0.020590247 -0.015126168 -0.025135831 -0.021508741 -515.0334 0 1019373 -515.0334 -515.0334 0.0021628224 -0.0026811066 -0.0028034502 0.011973024 -515.0334 0 Loop time of 0.581813 on 1 procs for 639 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032218304 -515.033399078 -515.033399078 Force two-norm initial, final = 0.486783 1.41716e-05 Force max component initial, final = 0.467029 9.50021e-06 Final line search alpha, max atom move = 1 9.50021e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49563 | 0.49563 | 0.49563 | 0.0 | 85.19 Neigh | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.54 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 2.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.04818 | | | 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: 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 = 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 : 1019373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019373 -515.01169 -515.01169 95.439158 -92.702864 -53.588813 432.60915 -515.01169 0 1019400 -515.0121 -515.0121 3.5517583 -47.315204 52.613021 5.3574584 -515.0121 0 1019500 -515.01222 -515.01222 0.033701099 0.58675904 2.0298993 -2.515555 -515.01222 0 1019600 -515.01222 -515.01222 0.29496123 2.4348247 -3.3101106 1.7601696 -515.01222 0 1019700 -515.01222 -515.01222 -0.023206605 -0.011543385 -0.020630127 -0.037446303 -515.01222 0 1019800 -515.01222 -515.01222 0.00062771316 0.00025807346 -0.00066656363 0.0022916296 -515.01222 0 1019890 -515.01222 -515.01222 2.1214958e-06 -2.4387505e-05 1.3633502e-05 1.7118491e-05 -515.01222 0 Loop time of 0.455076 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 = -515.011690085 -515.012223341 -515.012223341 Force two-norm initial, final = 0.361219 2.92116e-08 Force max component initial, final = 0.343355 1.93594e-08 Final line search alpha, max atom move = 1 1.93594e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 83.78 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 5.33 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.03564 | | | 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 = 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 : 1019890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019890 -515.00644 -515.00644 100.57866 -0.13573872 -17.761198 319.6329 -515.00644 0 1019900 -515.00657 -515.00657 67.505348 71.656658 38.164163 92.695222 -515.00657 0 1020000 -515.00666 -515.00666 -18.066174 -19.799895 -16.44515 -17.953478 -515.00666 0 1020100 -515.00666 -515.00666 0.27061105 -0.10440636 0.4270657 0.48917382 -515.00666 0 1020200 -515.00666 -515.00666 0.054818218 0.066983267 -0.024466898 0.12193828 -515.00666 0 1020300 -515.00666 -515.00666 0.036477113 0.041013461 0.033775285 0.034642592 -515.00666 0 1020400 -515.00666 -515.00666 0.00041499315 7.7753236e-05 -0.0015498457 0.0027170719 -515.00666 0 1020444 -515.00666 -515.00666 9.5973954e-05 0.00030860089 -0.00019915922 0.00017848019 -515.00666 0 Loop time of 0.469826 on 1 procs for 554 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 = -515.006436518 -515.006657976 -515.006657976 Force two-norm initial, final = 0.256919 3.50514e-07 Force max component initial, final = 0.253724 2.44996e-07 Final line search alpha, max atom move = 1 2.44996e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40276 | 0.40276 | 0.40276 | 0.0 | 85.73 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 3.15 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.03838 | | | 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 = 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 : 1020444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020444 -515.01651 -515.01651 94.386072 90.341293 22.20107 170.61585 -515.01651 0 1020500 -515.01655 -515.01655 -24.678962 -17.724542 -34.935922 -21.376422 -515.01655 0 1020600 -515.01655 -515.01655 0.069950953 0.64004632 -0.38139983 -0.048793632 -515.01655 0 1020700 -515.01655 -515.01655 0.005544111 0.073659072 0.03317578 -0.090202519 -515.01655 0 1020781 -515.01655 -515.01655 0.010704274 -0.0039505486 0.010578226 0.025485145 -515.01655 0 Loop time of 0.281058 on 1 procs for 337 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.016505845 -515.016547689 -515.016547689 Force two-norm initial, final = 0.155194 2.33774e-05 Force max component initial, final = 0.13545 2.02325e-05 Final line search alpha, max atom move = 1 2.02325e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24373 | 0.24373 | 0.24373 | 0.0 | 86.72 Neigh | 0.0059493 | 0.0059493 | 0.0059493 | 0.0 | 2.12 Comm | 0.0078712 | 0.0078712 | 0.0078712 | 0.0 | 2.80 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.11 Other | | 0.02313 | | | 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 = 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 : 1020781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020781 -515.04113 -515.04113 62.329189 166.17196 55.393545 -34.57794 -515.04113 0 1020800 -515.04121 -515.04121 15.798053 16.398533 22.191158 8.8044697 -515.04121 0 1020900 -515.04121 -515.04121 0.83273855 1.0284684 1.8208538 -0.35110662 -515.04121 0 1021000 -515.04121 -515.04121 -0.078399014 -0.12088412 -0.075360491 -0.038952433 -515.04121 0 1021100 -515.04121 -515.04121 -0.12931506 -0.17934426 -0.037331986 -0.17126893 -515.04121 0 1021173 -515.04121 -515.04121 0.017784075 0.016564523 0.020768301 0.016019402 -515.04121 0 Loop time of 0.33335 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041125881 -515.041212536 -515.041212536 Force two-norm initial, final = 0.149386 2.60172e-05 Force max component initial, final = 0.131931 1.64891e-05 Final line search alpha, max atom move = 1 1.64891e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28979 | 0.28979 | 0.28979 | 0.0 | 86.93 Neigh | 0.0062392 | 0.0062392 | 0.0062392 | 0.0 | 1.87 Comm | 0.0094471 | 0.0094471 | 0.0094471 | 0.0 | 2.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.11 Other | | 0.02742 | | | 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 = 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 : 1021173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021173 -515.07982 -515.07982 -63.260714 80.574866 64.828111 -335.18512 -515.07982 0 1021200 -515.08032 -515.08032 -21.643707 6.410291 -2.5107017 -68.830711 -515.08032 0 1021300 -515.08043 -515.08043 -0.30980541 5.3455292 -6.2010819 -0.073863461 -515.08043 0 1021400 -515.08043 -515.08043 1.4640783 2.363078 1.5244996 0.50465722 -515.08043 0 1021500 -515.08043 -515.08043 0.1702659 0.2483888 0.25338316 0.0090257441 -515.08043 0 1021600 -515.08043 -515.08043 -0.0013338964 0.016301612 -0.0029125433 -0.017390758 -515.08043 0 1021700 -515.08043 -515.08043 -3.4022805e-05 -0.00035003583 0.0011227024 -0.00087473501 -515.08043 0 1021750 -515.08043 -515.08043 3.3074431e-05 0.00044638193 -0.00011768835 -0.00022947029 -515.08043 0 Loop time of 0.54833 on 1 procs for 577 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 = -515.079817602 -515.08043127 -515.08043127 Force two-norm initial, final = 0.29617 4.42143e-07 Force max component initial, final = 0.266121 3.54357e-07 Final line search alpha, max atom move = 1 3.54357e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44742 | 0.44742 | 0.44742 | 0.0 | 81.60 Neigh | 0.038663 | 0.038663 | 0.038663 | 0.0 | 7.05 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 3.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.04458 | | | 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: 19494 ave 19494 max 19494 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 : 1021750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021750 -515.13609 -515.13609 -275.42809 -165.86935 34.7267 -695.14164 -515.13609 0 1021800 -515.138 -515.138 8.9644465 19.060583 7.9635224 -0.13076614 -515.138 0 1021900 -515.13808 -515.13808 -4.2550395 1.7382887 2.441416 -16.944823 -515.13808 0 1022000 -515.13808 -515.13808 -1.4768965 -2.3628502 0.45824529 -2.5260846 -515.13808 0 1022100 -515.13808 -515.13808 -0.0030186302 0.02034349 -0.0017584114 -0.027640969 -515.13808 0 1022160 -515.13808 -515.13808 -0.0011001716 0.015996806 -0.018459475 -0.00083784576 -515.13808 0 Loop time of 0.362266 on 1 procs for 410 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 = -515.136086675 -515.138084931 -515.138084931 Force two-norm initial, final = 0.593071 2.02362e-05 Force max component initial, final = 0.551843 1.46489e-05 Final line search alpha, max atom move = 1 1.46489e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29275 | 0.29275 | 0.29275 | 0.0 | 80.81 Neigh | 0.029726 | 0.029726 | 0.029726 | 0.0 | 8.21 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.02806 | | | 7.75 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 = 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 : 1022160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022160 -515.2119 -515.2119 -355.9849 -120.24374 -26.567866 -921.14309 -515.2119 0 1022200 -515.21484 -515.21484 -194.80117 -328.21568 -152.04127 -104.14657 -515.21484 0 1022300 -515.21516 -515.21516 -3.3421483 -2.9084889 -8.3174698 1.1995137 -515.21516 0 1022400 -515.21516 -515.21516 -0.16941569 -0.050639063 -1.2424787 0.78487064 -515.21516 0 1022500 -515.21516 -515.21516 -0.99965822 -0.60812835 -2.1369702 -0.25387613 -515.21516 0 1022600 -515.21516 -515.21516 -8.9872917e-05 -0.0015885961 0.00047439292 0.00084458439 -515.21516 0 1022666 -515.21516 -515.21516 -1.7905028e-05 -1.5250515e-05 -2.0003447e-05 -1.8461122e-05 -515.21516 0 Loop time of 0.454206 on 1 procs for 506 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211904531 -515.215164067 -515.215164067 Force two-norm initial, final = 0.768627 2.9148e-08 Force max component initial, final = 0.731036 1.58687e-08 Final line search alpha, max atom move = 1 1.58687e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36799 | 0.36799 | 0.36799 | 0.0 | 81.02 Neigh | 0.035512 | 0.035512 | 0.035512 | 0.0 | 7.82 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 3.10 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.03607 | | | 7.94 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 = 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 : 1022666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022666 -515.30259 -515.30259 -367.94686 23.98822 -83.347373 -1044.4814 -515.30259 0 1022700 -515.30624 -515.30624 -26.3924 -45.364914 -3.422577 -30.389709 -515.30624 0 1022800 -515.30672 -515.30672 -8.7980313 1.5415106 -15.031929 -12.903676 -515.30672 0 1022900 -515.30672 -515.30672 1.8060588 2.6290933 0.34151391 2.447569 -515.30672 0 1023000 -515.30672 -515.30672 -0.26292062 -0.11852366 0.16484967 -0.83508788 -515.30672 0 1023100 -515.30672 -515.30672 -0.0015397434 -0.0038800886 -0.0029580742 0.0022189327 -515.30672 0 1023118 -515.30672 -515.30672 -0.0013990803 -0.00058902007 -0.010251732 0.0066435118 -515.30672 0 Loop time of 0.396305 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.302591316 -515.306719566 -515.306719566 Force two-norm initial, final = 0.866807 1.44578e-05 Force max component initial, final = 0.828613 8.12989e-06 Final line search alpha, max atom move = 1 8.12989e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32323 | 0.32323 | 0.32323 | 0.0 | 81.56 Neigh | 0.02954 | 0.02954 | 0.02954 | 0.0 | 7.45 Comm | 0.012116 | 0.012116 | 0.012116 | 0.0 | 3.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.10 Other | | 0.03092 | | | 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: 19518 ave 19518 max 19518 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 : 1023118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023118 -515.40149 -515.40149 -347.54516 142.81034 -94.804623 -1090.6412 -515.40149 0 1023200 -515.40596 -515.40596 16.80619 18.661669 -9.5599096 41.316811 -515.40596 0 1023300 -515.40603 -515.40603 -3.6349578 -1.0282938 -8.242491 -1.6340884 -515.40603 0 1023400 -515.40603 -515.40603 1.5415223 1.7999949 1.5362744 1.2882976 -515.40603 0 1023500 -515.40603 -515.40603 0.24338322 0.33097054 0.22865066 0.17052846 -515.40603 0 1023586 -515.40603 -515.40603 0.0011098266 0.01025153 -0.0040200452 -0.0029020045 -515.40603 0 Loop time of 0.412354 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401488904 -515.406032361 -515.406032361 Force two-norm initial, final = 0.91343 9.68203e-06 Force max component initial, final = 0.864902 8.12555e-06 Final line search alpha, max atom move = 1 8.12555e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33624 | 0.33624 | 0.33624 | 0.0 | 81.54 Neigh | 0.03103 | 0.03103 | 0.03103 | 0.0 | 7.53 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.05 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.11 Other | | 0.03199 | | | 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 = 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 : 1023586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023586 -515.50274 -515.50274 -395.37682 66.761884 -123.2924 -1129.5999 -515.50274 0 1023600 -515.50667 -515.50667 -247.57131 -715.44152 278.10354 -305.37595 -515.50667 0 1023700 -515.50771 -515.50771 2.6230845 6.7440754 -2.4352211 3.560399 -515.50771 0 1023800 -515.50772 -515.50772 0.62489121 3.483696 2.2089966 -3.8180189 -515.50772 0 1023900 -515.50772 -515.50772 -0.66026832 -0.4136876 0.13965282 -1.7067702 -515.50772 0 1024000 -515.50772 -515.50772 2.0664544 1.2827442 2.6264304 2.2901887 -515.50772 0 1024100 -515.50772 -515.50772 -0.056986576 -0.072237932 -0.12806794 0.029346143 -515.50772 0 1024189 -515.50772 -515.50772 0.00020308885 0.0021420113 0.00076179731 -0.002294542 -515.50772 0 Loop time of 0.521132 on 1 procs for 603 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 = -515.502736594 -515.50771635 -515.50771635 Force two-norm initial, final = 0.94404 2.57553e-06 Force max component initial, final = 0.895469 1.81911e-06 Final line search alpha, max atom move = 1 1.81911e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43152 | 0.43152 | 0.43152 | 0.0 | 82.80 Neigh | 0.031727 | 0.031727 | 0.031727 | 0.0 | 6.09 Comm | 0.015726 | 0.015726 | 0.015726 | 0.0 | 3.02 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04153 | | | 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 = 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 : 1024189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024189 -515.60407 -515.60407 -448.90209 -67.71721 -151.531 -1127.4581 -515.60407 0 1024200 -515.60777 -515.60777 25.429066 30.659453 9.5904149 36.03733 -515.60777 0 1024300 -515.60906 -515.60906 -0.36899928 4.3918138 -3.4224125 -2.0763991 -515.60906 0 1024400 -515.60909 -515.60909 0.74279766 0.73375297 4.823888 -3.329248 -515.60909 0 1024500 -515.60909 -515.60909 -0.17893547 -1.0250481 0.63791292 -0.14967126 -515.60909 0 1024600 -515.60909 -515.60909 -0.13797774 -0.11872945 -0.14935149 -0.14585227 -515.60909 0 1024650 -515.60909 -515.60909 0.00025787226 -0.00031090573 -0.00042901935 0.0015135419 -515.60909 0 Loop time of 0.404319 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604071116 -515.609094318 -515.609094318 Force two-norm initial, final = 0.946875 3.09782e-06 Force max component initial, final = 0.89342 1.19943e-06 Final line search alpha, max atom move = 1 1.19943e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32558 | 0.32558 | 0.32558 | 0.0 | 80.53 Neigh | 0.034315 | 0.034315 | 0.034315 | 0.0 | 8.49 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 3.12 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.03129 | | | 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 = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024650 -515.69961 -515.69961 -450.74681 -72.580923 -109.81089 -1169.8486 -515.69961 0 1024700 -515.70432 -515.70432 -44.707963 -132.42384 -34.153126 32.453081 -515.70432 0 1024800 -515.70464 -515.70464 18.691044 36.178326 9.6323472 10.262459 -515.70464 0 1024900 -515.70465 -515.70465 -3.3300351 -6.0989902 -9.2767029 5.3855879 -515.70465 0 1025000 -515.70465 -515.70465 -0.5486032 -1.3050549 2.2908583 -2.631613 -515.70465 0 1025100 -515.70465 -515.70465 -0.061689248 -0.11936464 -0.059718765 -0.0059843326 -515.70465 0 1025151 -515.70465 -515.70465 0.0019946817 0.00056299294 0.0010081917 0.0044128605 -515.70465 0 Loop time of 0.452111 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699605125 -515.704654804 -515.704654804 Force two-norm initial, final = 0.970422 1.30562e-05 Force max component initial, final = 0.926629 3.49575e-06 Final line search alpha, max atom move = 1 3.49575e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35462 | 0.35462 | 0.35462 | 0.0 | 78.44 Neigh | 0.048331 | 0.048331 | 0.048331 | 0.0 | 10.69 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.10 Other | | 0.03394 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1025151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025151 -515.78331 -515.78331 -439.05388 -73.495405 -41.439795 -1202.2264 -515.78331 0 1025200 -515.78743 -515.78743 -24.82425 52.468432 -101.84071 -25.100474 -515.78743 0 1025300 -515.78793 -515.78793 -24.80333 -20.236374 -29.945677 -24.227939 -515.78793 0 1025400 -515.78795 -515.78795 -2.3085498 -6.2433088 -0.3605862 -0.32175443 -515.78795 0 1025500 -515.78795 -515.78795 1.3235353 0.65803566 2.172979 1.1395913 -515.78795 0 1025600 -515.78795 -515.78795 0.80740002 0.48506623 0.8782199 1.0589139 -515.78795 0 1025670 -515.78795 -515.78795 0.0033643036 -0.000455449 -0.046571528 0.057119888 -515.78795 0 Loop time of 0.459653 on 1 procs for 519 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 = -515.783311771 -515.787950024 -515.787950024 Force two-norm initial, final = 0.983168 8.18151e-05 Force max component initial, final = 0.951863 4.52307e-05 Final line search alpha, max atom move = 1 4.52307e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36862 | 0.36862 | 0.36862 | 0.0 | 80.19 Neigh | 0.039641 | 0.039641 | 0.039641 | 0.0 | 8.62 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.20 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.03611 | | | 7.86 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: 19510 ave 19510 max 19510 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 = 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 : 1025670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025670 -515.84639 -515.84639 -339.67795 -88.079076 23.527279 -954.48206 -515.84639 0 1025700 -515.84836 -515.84836 35.054831 21.912733 190.90769 -107.65593 -515.84836 0 1025800 -515.84876 -515.84876 -11.600109 -3.6176391 -19.333809 -11.848878 -515.84876 0 1025900 -515.84877 -515.84877 -2.2050653 -1.4485358 -3.7828846 -1.3837754 -515.84877 0 1026000 -515.84877 -515.84877 -0.29383124 -0.30525318 -0.2774158 -0.29882474 -515.84877 0 1026100 -515.84877 -515.84877 0.0030023934 0.025367747 -0.050051209 0.033690642 -515.84877 0 1026110 -515.84877 -515.84877 0.0030909921 -0.01320182 0.0029994997 0.019475297 -515.84877 0 Loop time of 0.396823 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84639039 -515.848769145 -515.848769145 Force two-norm initial, final = 0.778453 1.91015e-05 Force max component initial, final = 0.755385 1.5415e-05 Final line search alpha, max atom move = 1 1.5415e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31569 | 0.31569 | 0.31569 | 0.0 | 79.55 Neigh | 0.036651 | 0.036651 | 0.036651 | 0.0 | 9.24 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 3.21 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.11 Other | | 0.03119 | | | 7.86 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: 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 = 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 : 1026110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026110 -515.87706 -515.87706 -186.784 -122.7369 105.9477 -543.5628 -515.87706 0 1026200 -515.87774 -515.87774 23.357432 34.959873 -1.6055378 36.71796 -515.87774 0 1026300 -515.87775 -515.87775 -0.062960299 -0.89298271 1.4405608 -0.73645901 -515.87775 0 1026400 -515.87775 -515.87775 0.059676635 0.13251224 0.048353735 -0.0018360712 -515.87775 0 1026500 -515.87775 -515.87775 0.0058963817 0.0096215767 -0.010327496 0.018395064 -515.87775 0 1026526 -515.87775 -515.87775 0.00049058654 -0.0007079181 0.0017264095 0.00045326817 -515.87775 0 Loop time of 0.358817 on 1 procs for 416 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877064687 -515.877750019 -515.877750019 Force two-norm initial, final = 0.457494 2.60799e-06 Force max component initial, final = 0.430064 1.36562e-06 Final line search alpha, max atom move = 1 1.36562e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29385 | 0.29385 | 0.29385 | 0.0 | 81.90 Neigh | 0.024705 | 0.024705 | 0.024705 | 0.0 | 6.89 Comm | 0.011051 | 0.011051 | 0.011051 | 0.0 | 3.08 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.10 Other | | 0.02879 | | | 8.02 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: 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 = 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 : 1026526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026526 -515.87055 -515.87055 -47.976761 -192.22905 172.80082 -124.50206 -515.87055 0 1026600 -515.87058 -515.87058 0.3587882 0.55491318 0.60065612 -0.079204712 -515.87058 0 1026700 -515.87058 -515.87058 -0.11769488 -0.24262446 0.2427875 -0.35324769 -515.87058 0 1026722 -515.87058 -515.87058 0.00086163766 0.0027988898 0.002770025 -0.0029840018 -515.87058 0 Loop time of 0.162646 on 1 procs for 196 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 = -515.870549508 -515.870582222 -515.870582222 Force two-norm initial, final = 0.227343 1.83341e-05 Force max component initial, final = 0.152068 4.62501e-06 Final line search alpha, max atom move = 1 4.62501e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13769 | 0.13769 | 0.13769 | 0.0 | 84.66 Neigh | 0.0068502 | 0.0068502 | 0.0068502 | 0.0 | 4.21 Comm | 0.0048268 | 0.0048268 | 0.0048268 | 0.0 | 2.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.11 Other | | 0.01306 | | | 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 = 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 : 1026722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026722 -515.82862 -515.82862 71.297779 -261.87905 216.51572 259.25666 -515.82862 0 1026800 -515.82899 -515.82899 -0.49416245 0.70854087 -0.52123367 -1.6697945 -515.82899 0 1026900 -515.82899 -515.82899 -0.22202937 0.016062958 0.023035186 -0.70518627 -515.82899 0 1027000 -515.82899 -515.82899 -0.60093451 -0.82593158 0.29016127 -1.2670332 -515.82899 0 1027100 -515.82899 -515.82899 -0.36195954 -0.39745508 -0.3724045 -0.31601904 -515.82899 0 1027122 -515.82899 -515.82899 2.6502875e-06 -0.015100306 -0.0095881275 0.024696384 -515.82899 0 Loop time of 0.331246 on 1 procs for 400 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 = -515.828617876 -515.828987027 -515.828987027 Force two-norm initial, final = 0.349495 3.11819e-05 Force max component initial, final = 0.20716 1.95353e-05 Final line search alpha, max atom move = 1 1.95353e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28284 | 0.28284 | 0.28284 | 0.0 | 85.39 Neigh | 0.011335 | 0.011335 | 0.011335 | 0.0 | 3.42 Comm | 0.0095761 | 0.0095761 | 0.0095761 | 0.0 | 2.89 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.10 Other | | 0.02709 | | | 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: 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 = 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 : 1027122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027122 -515.75947 -515.75947 135.53901 -337.17424 183.60307 560.18818 -515.75947 0 1027200 -515.76067 -515.76067 -6.4391079 12.293834 -33.465673 1.8545156 -515.76067 0 1027300 -515.7607 -515.7607 0.14492533 -2.9781495 0.8024222 2.6105033 -515.7607 0 1027400 -515.7607 -515.7607 0.52507286 1.4643171 -0.15398568 0.26488718 -515.7607 0 1027491 -515.7607 -515.7607 0.0072529473 0.059208576 0.032182831 -0.069632565 -515.7607 0 Loop time of 0.310763 on 1 procs for 369 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 = -515.759469637 -515.760699554 -515.760699554 Force two-norm initial, final = 0.558491 9.1878e-05 Force max component initial, final = 0.443166 5.5081e-05 Final line search alpha, max atom move = 1 5.5081e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26076 | 0.26076 | 0.26076 | 0.0 | 83.91 Neigh | 0.015439 | 0.015439 | 0.015439 | 0.0 | 4.97 Comm | 0.0093575 | 0.0093575 | 0.0093575 | 0.0 | 3.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.11 Other | | 0.02483 | | | 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: 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 = 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 : 1027491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027491 -515.67534 -515.67534 217.87242 -306.61318 155.47806 804.75238 -515.67534 0 1027500 -515.67694 -515.67694 -313.55098 50.035207 -440.1804 -550.50774 -515.67694 0 1027600 -515.67759 -515.67759 0.026525646 -8.249678 36.617112 -28.287857 -515.67759 0 1027700 -515.67762 -515.67762 -0.49462725 0.27694258 -1.2975381 -0.46328623 -515.67762 0 1027800 -515.67762 -515.67762 -0.056571251 -0.027721191 -0.065842308 -0.076150253 -515.67762 0 1027900 -515.67762 -515.67762 -0.0089108819 -0.008922522 -0.0093808097 -0.0084293139 -515.67762 0 1027962 -515.67762 -515.67762 -4.6545998e-05 -4.7713827e-05 -4.4415597e-05 -4.7508572e-05 -515.67762 0 Loop time of 0.425759 on 1 procs for 471 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 = -515.675339336 -515.677616854 -515.677616854 Force two-norm initial, final = 0.721356 6.66264e-08 Force max component initial, final = 0.636729 3.77662e-08 Final line search alpha, max atom move = 1 3.77662e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35624 | 0.35624 | 0.35624 | 0.0 | 83.67 Neigh | 0.021283 | 0.021283 | 0.021283 | 0.0 | 5.00 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 3.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03496 | | | 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: 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 : 1027962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027962 -515.7343 -515.7343 -391.02901 -207.81904 -33.521228 -931.74676 -515.7343 0 1028000 -515.73655 -515.73655 17.454254 21.93415 25.466667 4.9619452 -515.73655 0 1028100 -515.73675 -515.73675 9.7139258 -3.6651187 14.124454 18.682442 -515.73675 0 1028200 -515.73675 -515.73675 -2.3004305 -0.84890895 -0.31675425 -5.7356282 -515.73675 0 1028300 -515.73675 -515.73675 -0.26598827 0.028638579 -2.2605969 1.4339935 -515.73675 0 1028400 -515.73675 -515.73675 -1.002969 0.5583538 -1.8833653 -1.6838954 -515.73675 0 1028500 -515.73675 -515.73675 -0.3012658 -0.24083147 -0.20510281 -0.45786313 -515.73675 0 1028600 -515.73675 -515.73675 -0.0076886491 -0.00085187296 -0.0083983682 -0.013815706 -515.73675 0 1028700 -515.73675 -515.73675 0.0066361877 0.0056437805 0.0076313383 0.0066334441 -515.73675 0 1028702 -515.73675 -515.73675 -1.3911408e-06 0.0013065022 0.00085396667 -0.0021646423 -515.73675 0 Loop time of 0.63569 on 1 procs for 740 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 = -515.734297522 -515.736751174 -515.736751174 Force two-norm initial, final = 0.780103 2.3867e-06 Force max component initial, final = 0.737356 1.71313e-06 Final line search alpha, max atom move = 1 1.71313e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52837 | 0.52837 | 0.52837 | 0.0 | 83.12 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 5.85 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Other | | 0.05023 | | | 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: 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 = 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 : 1028702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028702 -515.65351 -515.65351 306.88778 -201.41045 204.30202 917.77175 -515.65351 0 1028800 -515.65624 -515.65624 -2.1129918 -20.076069 2.6518623 11.085231 -515.65624 0 1028900 -515.65625 -515.65625 -0.13021893 0.30925895 -0.53283265 -0.16708309 -515.65625 0 1029000 -515.65625 -515.65625 0.66915194 0.58082388 0.58978227 0.83684968 -515.65625 0 1029060 -515.65625 -515.65625 -0.0057233802 0.022240643 -0.089522093 0.050111309 -515.65625 0 Loop time of 0.322916 on 1 procs for 358 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 = -515.653514085 -515.656250799 -515.656250799 Force two-norm initial, final = 0.791633 8.62917e-05 Force max component initial, final = 0.726082 7.08395e-05 Final line search alpha, max atom move = 1 7.08395e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25534 | 0.25534 | 0.25534 | 0.0 | 79.07 Neigh | 0.032738 | 0.032738 | 0.032738 | 0.0 | 10.14 Comm | 0.010232 | 0.010232 | 0.010232 | 0.0 | 3.17 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.11 Other | | 0.0242 | | | 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 = 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 : 1029060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029060 -515.5768 -515.5768 409.99292 -60.599469 229.43334 1061.1449 -515.5768 0 1029100 -515.57992 -515.57992 195.51266 192.83794 129.64007 264.05997 -515.57992 0 1029200 -515.58023 -515.58023 -0.089891958 3.0350758 -3.2008755 -0.10387612 -515.58023 0 1029300 -515.58023 -515.58023 0.43667127 0.26136052 -0.11110126 1.1597545 -515.58023 0 1029400 -515.58023 -515.58023 -0.030170355 -0.020139207 -0.032422282 -0.037949575 -515.58023 0 1029500 -515.58023 -515.58023 5.6634285e-07 -1.8099656e-05 -7.9593215e-06 2.7758006e-05 -515.58023 0 1029600 -515.58023 -515.58023 -2.4268084e-09 1.0490595e-08 -3.8381389e-09 -1.3932881e-08 -515.58023 0 1029639 -515.58023 -515.58023 -1.1619301e-08 -2.7452311e-09 -1.4405673e-08 -1.7706998e-08 -515.58023 0 Loop time of 0.510135 on 1 procs for 579 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 = -515.576797776 -515.580231403 -515.580231403 Force two-norm initial, final = 0.892686 1.86224e-11 Force max component initial, final = 0.839727 1.40115e-11 Final line search alpha, max atom move = 1 1.40115e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42709 | 0.42709 | 0.42709 | 0.0 | 83.72 Neigh | 0.022791 | 0.022791 | 0.022791 | 0.0 | 4.47 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 2.91 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04484 | | | 8.79 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 = 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 : 1029639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029639 -515.51085 -515.51085 356.93476 -112.72693 160.33022 1023.201 -515.51085 0 1029700 -515.51392 -515.51392 28.80863 14.141771 37.89429 34.389829 -515.51392 0 1029800 -515.51405 -515.51405 -5.3313976 7.5362836 -16.446904 -7.0835724 -515.51405 0 1029900 -515.51405 -515.51405 -2.9301242 -4.9009855 -2.2834363 -1.6059506 -515.51405 0 1030000 -515.51405 -515.51405 2.1258083 2.9385322 -0.2132681 3.652161 -515.51405 0 1030100 -515.51405 -515.51405 0.26700442 -0.93321055 1.2355737 0.49865013 -515.51405 0 1030200 -515.51405 -515.51405 0.077950592 0.014551274 0.10799038 0.11131013 -515.51405 0 1030300 -515.51405 -515.51405 0.0011138886 0.00034394473 0.0021293651 0.00086835611 -515.51405 0 1030400 -515.51405 -515.51405 7.2101451e-05 -5.1326349e-05 0.00019821099 6.9419709e-05 -515.51405 0 1030420 -515.51405 -515.51405 -2.0272841e-07 1.0872255e-06 1.8708235e-06 -3.5662342e-06 -515.51405 0 Loop time of 0.723455 on 1 procs for 781 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 = -515.510845859 -515.514053031 -515.514053031 Force two-norm initial, final = 0.85349 3.33372e-09 Force max component initial, final = 0.809997 2.82292e-09 Final line search alpha, max atom move = 1 2.82292e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 83.83 Neigh | 0.034821 | 0.034821 | 0.034821 | 0.0 | 4.81 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 2.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.05988 | | | 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 = 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 : 1030420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030420 -515.45882 -515.45882 408.12295 87.398595 149.73293 987.23731 -515.45882 0 1030500 -515.46159 -515.46159 -9.7287989 -9.2718881 -14.11404 -5.8004687 -515.46159 0 1030600 -515.46163 -515.46163 -0.023571178 -2.3885785 4.7017007 -2.3838358 -515.46163 0 1030700 -515.46163 -515.46163 -1.1416811 -1.3092081 -1.3729214 -0.74291388 -515.46163 0 1030800 -515.46163 -515.46163 -0.21994039 -0.19826419 0.94286361 -1.4044206 -515.46163 0 1030900 -515.46163 -515.46163 -0.0017130152 -0.19186456 0.051557357 0.13516816 -515.46163 0 1030916 -515.46163 -515.46163 -4.3284086e-05 0.00029686972 -0.0014966682 0.0010699463 -515.46163 0 Loop time of 0.438579 on 1 procs for 496 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 = -515.458816842 -515.46163077 -515.46163077 Force two-norm initial, final = 0.819512 6.9945e-06 Force max component initial, final = 0.781793 2.07407e-06 Final line search alpha, max atom move = 1 2.07407e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3582 | 0.3582 | 0.3582 | 0.0 | 81.67 Neigh | 0.031899 | 0.031899 | 0.031899 | 0.0 | 7.27 Comm | 0.013424 | 0.013424 | 0.013424 | 0.0 | 3.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.10 Other | | 0.03451 | | | 7.87 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 = 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 : 1030916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030916 -515.42445 -515.42445 352.30633 140.61554 113.49176 802.81169 -515.42445 0 1031000 -515.4262 -515.4262 6.9000691 -4.1141487 14.481749 10.332607 -515.4262 0 1031100 -515.42623 -515.42623 -3.7920505 -14.701247 4.9632269 -1.6381313 -515.42623 0 1031200 -515.42623 -515.42623 0.74153649 1.3508987 1.0805457 -0.20683491 -515.42623 0 1031300 -515.42623 -515.42623 0.10738082 0.07834301 0.10777042 0.13602902 -515.42623 0 1031400 -515.42623 -515.42623 0.00097716026 -0.016020722 0.012885547 0.0060666557 -515.42623 0 1031406 -515.42623 -515.42623 0.0011106764 -0.00088019215 0.0041432689 6.895233e-05 -515.42623 0 Loop time of 0.42709 on 1 procs for 490 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 = -515.424451639 -515.426231962 -515.426231962 Force two-norm initial, final = 0.671934 3.66748e-06 Force max component initial, final = 0.635972 3.2833e-06 Final line search alpha, max atom move = 1 3.2833e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34965 | 0.34965 | 0.34965 | 0.0 | 81.87 Neigh | 0.030628 | 0.030628 | 0.030628 | 0.0 | 7.17 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 3.04 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.10 Other | | 0.03335 | | | 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 = 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 : 1031406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031406 -515.40365 -515.40365 172.04645 -82.074362 65.222862 532.99084 -515.40365 0 1031500 -515.40436 -515.40436 -3.1039744 -2.667573 -4.1489926 -2.4953575 -515.40436 0 1031600 -515.40437 -515.40437 -0.21795288 -0.33205553 0.35762947 -0.67943256 -515.40437 0 1031700 -515.40437 -515.40437 0.016720089 -0.10793527 -0.15085191 0.30894745 -515.40437 0 1031800 -515.40437 -515.40437 0.40699465 1.2763749 1.3592285 -1.4146194 -515.40437 0 1031900 -515.40437 -515.40437 -0.17717023 -0.22080693 -0.11909131 -0.19161246 -515.40437 0 1031912 -515.40437 -515.40437 -0.054559714 0.0080473884 -0.066253106 -0.10547342 -515.40437 0 Loop time of 0.439258 on 1 procs for 506 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 = -515.403652879 -515.404367394 -515.404367394 Force two-norm initial, final = 0.441683 9.99959e-05 Force max component initial, final = 0.422345 8.35731e-05 Final line search alpha, max atom move = 1 8.35731e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37046 | 0.37046 | 0.37046 | 0.0 | 84.34 Neigh | 0.019768 | 0.019768 | 0.019768 | 0.0 | 4.50 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 2.94 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.11 Other | | 0.03555 | | | 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 = 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 : 1031912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031912 -515.3931 -515.3931 129.13749 -47.501101 35.803561 399.11 -515.3931 0 1032000 -515.39342 -515.39342 -4.1480781 5.0342465 -16.320009 -1.1584714 -515.39342 0 1032100 -515.39343 -515.39343 0.11325403 -0.83012292 -0.86099439 2.0308794 -515.39343 0 1032200 -515.39343 -515.39343 -1.8507022 -1.2642853 -1.5872277 -2.7005936 -515.39343 0 1032300 -515.39343 -515.39343 0.011794792 0.028892752 -0.084633873 0.091125497 -515.39343 0 1032400 -515.39343 -515.39343 0.0011396115 0.0015108807 0.0041584175 -0.0022504638 -515.39343 0 1032416 -515.39343 -515.39343 0.0034168824 -0.011100007 0.0053293962 0.016021258 -515.39343 0 Loop time of 0.482807 on 1 procs for 504 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 = -515.393097332 -515.393427624 -515.393427624 Force two-norm initial, final = 0.325076 1.64475e-05 Force max component initial, final = 0.316304 1.26967e-05 Final line search alpha, max atom move = 1 1.26967e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40953 | 0.40953 | 0.40953 | 0.0 | 84.82 Neigh | 0.016974 | 0.016974 | 0.016974 | 0.0 | 3.52 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 2.89 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.04174 | | | 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: 19510 ave 19510 max 19510 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 : 1032416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032416 -515.39375 -515.39375 117.2741 42.6934 11.761299 297.36759 -515.39375 0 1032500 -515.39388 -515.39388 2.8543698 4.6330459 4.6095377 -0.67947437 -515.39388 0 1032600 -515.39388 -515.39388 -0.018991766 -0.1815538 -0.28270835 0.40728686 -515.39388 0 1032700 -515.39388 -515.39388 0.031653293 0.0066185129 -0.0022930568 0.090634423 -515.39388 0 1032800 -515.39388 -515.39388 0.0001338849 0.0011393408 0.0014486038 -0.0021862899 -515.39388 0 1032900 -515.39388 -515.39388 1.0776507e-05 4.991395e-06 1.7604079e-05 9.7340477e-06 -515.39388 0 1033000 -515.39388 -515.39388 -2.2440844e-07 -1.8205859e-07 -2.1156857e-07 -2.7959816e-07 -515.39388 0 1033009 -515.39388 -515.39388 -2.8731218e-08 -1.3679527e-07 -1.1005035e-07 1.6065197e-07 -515.39388 0 Loop time of 0.500026 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 = -515.393750076 -515.393883077 -515.393883077 Force two-norm initial, final = 0.239839 1.89032e-10 Force max component initial, final = 0.235697 1.27332e-10 Final line search alpha, max atom move = 1 1.27332e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43045 | 0.43045 | 0.43045 | 0.0 | 86.09 Neigh | 0.014612 | 0.014612 | 0.014612 | 0.0 | 2.92 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.79 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.04037 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1033009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033009 -515.40565 -515.40565 101.62927 130.66465 -11.14538 185.36855 -515.40565 0 1033100 -515.4057 -515.4057 1.551598 1.4542019 2.6127537 0.5878384 -515.4057 0 1033200 -515.4057 -515.4057 1.809143 0.74806927 1.5974801 3.0818795 -515.4057 0 1033300 -515.4057 -515.4057 0.52688893 0.41621994 0.90171032 0.26273654 -515.4057 0 1033400 -515.4057 -515.4057 0.72723581 -0.19578097 1.8774297 0.50005871 -515.4057 0 1033500 -515.4057 -515.4057 0.07107381 0.012704508 0.14586595 0.054650971 -515.4057 0 1033600 -515.4057 -515.4057 0.10457633 0.21342541 -0.0014219826 0.10172555 -515.4057 0 1033700 -515.4057 -515.4057 0.013767945 0.023701867 0.0021297223 0.015472245 -515.4057 0 1033724 -515.4057 -515.4057 -0.0017759737 -0.016620511 -0.01178953 0.02308212 -515.4057 0 Loop time of 0.586165 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.405645673 -515.405700549 -515.405700549 Force two-norm initial, final = 0.182404 2.46057e-05 Force max component initial, final = 0.146939 1.82969e-05 Final line search alpha, max atom move = 1 1.82969e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51281 | 0.51281 | 0.51281 | 0.0 | 87.49 Neigh | 0.0086715 | 0.0086715 | 0.0086715 | 0.0 | 1.48 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 2.74 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.11 Other | | 0.04787 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1033724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033724 -515.42812 -515.42812 57.980074 167.98243 -33.111754 39.069545 -515.42812 0 1033800 -515.42824 -515.42824 0.11115553 0.07234682 0.13351691 0.12760286 -515.42824 0 1033900 -515.42824 -515.42824 0.046588198 0.05956388 0.028006231 0.052194484 -515.42824 0 1033986 -515.42824 -515.42824 -0.00051187938 -0.00033519022 -0.00022066814 -0.00097977979 -515.42824 0 Loop time of 0.213998 on 1 procs for 262 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 = -515.428122092 -515.428242155 -515.428242155 Force two-norm initial, final = 0.15255 1.14674e-06 Force max component initial, final = 0.133166 7.7672e-07 Final line search alpha, max atom move = 1 7.7672e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 87.88 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 1.09 Comm | 0.0058618 | 0.0058618 | 0.0058618 | 0.0 | 2.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.10 Other | | 0.01749 | | | 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: 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 : 1033986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033986 -515.46257 -515.46257 -106.75999 -45.957814 -60.28877 -214.03338 -515.46257 0 1034000 -515.46307 -515.46307 -125.89766 -74.543866 -150.17677 -152.97234 -515.46307 0 1034100 -515.46312 -515.46312 -1.6662977 -2.1402289 0.74452312 -3.6031874 -515.46312 0 1034200 -515.46313 -515.46313 -1.5021341 -2.6123148 -1.0381365 -0.85595101 -515.46313 0 1034300 -515.46313 -515.46313 -0.94307573 -1.0213114 -1.4154714 -0.39244445 -515.46313 0 1034400 -515.46313 -515.46313 0.090790799 0.083953107 0.072897585 0.1155217 -515.46313 0 1034495 -515.46313 -515.46313 -0.0031884066 -0.0080540388 0.00065001871 -0.0021611996 -515.46313 0 Loop time of 0.444755 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 = -515.462567827 -515.463125923 -515.463125923 Force two-norm initial, final = 0.213921 6.73727e-06 Force max component initial, final = 0.169675 6.38431e-06 Final line search alpha, max atom move = 1 6.38431e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37044 | 0.37044 | 0.37044 | 0.0 | 83.29 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 5.57 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 2.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.10 Other | | 0.03568 | | | 8.02 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 = 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 : 1034495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034495 -515.51146 -515.51146 -192.21876 -68.091061 -75.646448 -432.91876 -515.51146 0 1034500 -515.51226 -515.51226 -72.035693 2.7451628 -2.1672101 -216.68503 -515.51226 0 1034600 -515.5126 -515.5126 -9.194027 -12.289673 -11.067773 -4.2246353 -515.5126 0 1034700 -515.51261 -515.51261 -0.14143181 -0.68147312 0.95194148 -0.6947638 -515.51261 0 1034800 -515.51261 -515.51261 -1.0266417 -2.0593029 -0.46051542 -0.56010681 -515.51261 0 1034900 -515.51261 -515.51261 0.041606032 -0.29658779 0.30673032 0.11467556 -515.51261 0 1035000 -515.51261 -515.51261 -0.0008632454 -0.0062642628 0.00070850456 0.002966022 -515.51261 0 1035004 -515.51261 -515.51261 -0.00081532734 -0.00055708363 0.0022594373 -0.0041483357 -515.51261 0 Loop time of 0.450634 on 1 procs for 509 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511456967 -515.51260793 -515.51260793 Force two-norm initial, final = 0.384397 1.38014e-05 Force max component initial, final = 0.343158 3.28818e-06 Final line search alpha, max atom move = 1 3.28818e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37285 | 0.37285 | 0.37285 | 0.0 | 82.74 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 6.16 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 2.98 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.03602 | | | 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 = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035004 -515.57154 -515.57154 -187.78211 92.895053 -80.49555 -575.74583 -515.57154 0 1035100 -515.57306 -515.57306 -17.282889 -6.622233 10.342517 -55.568951 -515.57306 0 1035200 -515.57307 -515.57307 0.1739295 1.5330282 -0.53168917 -0.47955051 -515.57307 0 1035300 -515.57307 -515.57307 0.068320896 0.058311325 0.067500661 0.079150701 -515.57307 0 1035363 -515.57307 -515.57307 -0.0004603296 -0.0037324609 0.0020972038 0.00025426822 -515.57307 0 Loop time of 0.317003 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571541669 -515.573074231 -515.573074231 Force two-norm initial, final = 0.4961 8.53448e-06 Force max component initial, final = 0.456289 2.95736e-06 Final line search alpha, max atom move = 1 2.95736e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25848 | 0.25848 | 0.25848 | 0.0 | 81.54 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 7.61 Comm | 0.009681 | 0.009681 | 0.009681 | 0.0 | 3.05 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.09 Other | | 0.02438 | | | 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: 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 : 1035363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035363 -515.63839 -515.63839 -261.99659 48.043781 -117.88144 -716.15211 -515.63839 0 1035400 -515.64031 -515.64031 -6.745379 -3.9997533 -12.155242 -4.0811412 -515.64031 0 1035500 -515.64044 -515.64044 -1.8379065 -0.010449926 -0.67255745 -4.830712 -515.64044 0 1035600 -515.64044 -515.64044 1.1118384 0.60715013 1.4200733 1.3082916 -515.64044 0 1035700 -515.64044 -515.64044 0.062329084 -0.70246334 0.91157864 -0.022128046 -515.64044 0 1035800 -515.64044 -515.64044 -0.02078385 0.013949561 -0.014536559 -0.061764552 -515.64044 0 1035812 -515.64044 -515.64044 -0.0050459869 0.015745383 0.01486448 -0.045747823 -515.64044 0 Loop time of 0.383062 on 1 procs for 449 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638387988 -515.640436648 -515.640436648 Force two-norm initial, final = 0.606054 4.03616e-05 Force max component initial, final = 0.56746 3.62507e-05 Final line search alpha, max atom move = 1 3.62507e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32442 | 0.32442 | 0.32442 | 0.0 | 84.69 Neigh | 0.016436 | 0.016436 | 0.016436 | 0.0 | 4.29 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 2.89 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.11 Other | | 0.03063 | | | 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: 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 : 1035812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035812 -515.70934 -515.70934 -255.39027 84.400034 -129.41603 -721.15481 -515.70934 0 1035900 -515.71133 -515.71133 3.0038782 -0.19252795 2.9152015 6.2889612 -515.71133 0 1036000 -515.71134 -515.71134 -7.5881233 -6.0916055 -10.753611 -5.919153 -515.71134 0 1036100 -515.71134 -515.71134 0.70016634 0.31210722 0.92373095 0.86466085 -515.71134 0 1036200 -515.71134 -515.71134 0.086663885 0.019315449 0.19627986 0.044396346 -515.71134 0 1036300 -515.71134 -515.71134 -0.00013460829 -0.0014005461 0.0035814877 -0.0025847665 -515.71134 0 1036400 -515.71134 -515.71134 -0.00018053627 -0.00013543726 -0.00026925694 -0.00013691462 -515.71134 0 1036410 -515.71134 -515.71134 8.508108e-06 3.2850068e-05 -2.9609016e-06 -4.3648425e-06 -515.71134 0 Loop time of 0.557445 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709338575 -515.711336408 -515.711336408 Force two-norm initial, final = 0.612122 3.3948e-08 Force max component initial, final = 0.571287 2.60151e-08 Final line search alpha, max atom move = 1 2.60151e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47067 | 0.47067 | 0.47067 | 0.0 | 84.43 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 4.13 Comm | 0.016346 | 0.016346 | 0.016346 | 0.0 | 2.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.04673 | | | 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 = 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 : 1036410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036410 -515.77609 -515.77609 -152.02988 232.70263 -113.83709 -574.95518 -515.77609 0 1036500 -515.77736 -515.77736 -5.5128348 -34.658865 1.7379977 16.382363 -515.77736 0 1036600 -515.77739 -515.77739 -0.55957911 -0.12521919 -1.0005942 -0.55292396 -515.77739 0 1036700 -515.77739 -515.77739 1.295064 2.1668964 1.1637999 0.55449553 -515.77739 0 1036800 -515.77739 -515.77739 0.00018333263 -0.0011610273 0.005220348 -0.0035093228 -515.77739 0 1036900 -515.77739 -515.77739 0.00010054145 7.277219e-05 0.00010737709 0.00012147508 -515.77739 0 1036990 -515.77739 -515.77739 1.5006544e-07 -2.0055045e-08 3.4771433e-07 1.2253703e-07 -515.77739 0 Loop time of 0.522631 on 1 procs for 580 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 = -515.776087914 -515.777387575 -515.777387575 Force two-norm initial, final = 0.520775 3.7872e-10 Force max component initial, final = 0.455364 2.75363e-10 Final line search alpha, max atom move = 1 2.75363e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 82.67 Neigh | 0.033692 | 0.033692 | 0.033692 | 0.0 | 6.45 Comm | 0.015707 | 0.015707 | 0.015707 | 0.0 | 3.01 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04055 | | | 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: 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 = 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 : 1036990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036990 -515.82759 -515.82759 -90.998812 274.93662 -134.20226 -413.73079 -515.82759 0 1037000 -515.82805 -515.82805 149.028 281.85661 -91.631485 256.85888 -515.82805 0 1037100 -515.82825 -515.82825 7.2613859 3.6520518 11.907778 6.224328 -515.82825 0 1037200 -515.82826 -515.82826 -0.67467181 -0.66276147 -0.51374685 -0.84750712 -515.82826 0 1037300 -515.82826 -515.82826 0.0036588521 -0.0056329901 0.0099048894 0.006704657 -515.82826 0 1037400 -515.82826 -515.82826 5.1298674e-07 3.6059105e-05 2.0969489e-05 -5.5489634e-05 -515.82826 0 1037424 -515.82826 -515.82826 5.5854764e-08 4.4763876e-07 -2.5069685e-07 -2.9377617e-08 -515.82826 0 Loop time of 0.375825 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.827589153 -515.828257338 -515.828257338 Force two-norm initial, final = 0.420227 5.05529e-09 Force max component initial, final = 0.327625 1.02771e-09 Final line search alpha, max atom move = 1 1.02771e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31728 | 0.31728 | 0.31728 | 0.0 | 84.42 Neigh | 0.017457 | 0.017457 | 0.017457 | 0.0 | 4.64 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 2.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.10 Other | | 0.02982 | | | 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: 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 = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037424 -515.85488 -515.85488 -132.43273 164.16807 -185.29329 -376.17296 -515.85488 0 1037500 -515.85524 -515.85524 -6.030549 -24.890837 10.16253 -3.3633402 -515.85524 0 1037600 -515.85527 -515.85527 -3.8586852 -3.6284526 0.60543085 -8.5530338 -515.85527 0 1037700 -515.85527 -515.85527 -0.43443836 0.1999403 -0.64377735 -0.85947801 -515.85527 0 1037800 -515.85527 -515.85527 0.0027652549 0.020890709 0.01787744 -0.030472385 -515.85527 0 1037827 -515.85527 -515.85527 -8.7567078e-06 -2.8087518e-05 2.5342576e-05 -2.3525181e-05 -515.85527 0 Loop time of 0.357736 on 1 procs for 403 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 = -515.854880754 -515.855266647 -515.855266647 Force two-norm initial, final = 0.361826 4.65106e-07 Force max component initial, final = 0.297855 1.3116e-07 Final line search alpha, max atom move = 1 1.3116e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29825 | 0.29825 | 0.29825 | 0.0 | 83.37 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 5.75 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 2.94 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.10 Other | | 0.028 | | | 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 = 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 : 1037827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037827 -515.85271 -515.85271 -119.84061 64.226349 -172.13754 -251.61065 -515.85271 0 1037900 -515.85281 -515.85281 -2.7979653 -3.0230248 -2.2361129 -3.1347583 -515.85281 0 1038000 -515.85281 -515.85281 -0.26823506 -1.0439447 -0.91063506 1.1498746 -515.85281 0 1038100 -515.85281 -515.85281 0.37975885 0.29082002 1.1288659 -0.28040937 -515.85281 0 1038200 -515.85281 -515.85281 0.001750982 -0.05136522 -0.010978949 0.067597115 -515.85281 0 1038272 -515.85281 -515.85281 -0.0018231063 -0.0054380461 1.1912659e-05 -4.3185404e-05 -515.85281 0 Loop time of 0.382005 on 1 procs for 445 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 = -515.852705106 -515.852811618 -515.852811618 Force two-norm initial, final = 0.247743 4.43231e-06 Force max component initial, final = 0.199201 4.30457e-06 Final line search alpha, max atom move = 1 4.30457e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32168 | 0.32168 | 0.32168 | 0.0 | 84.21 Neigh | 0.017116 | 0.017116 | 0.017116 | 0.0 | 4.48 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.08 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.10 Other | | 0.03099 | | | 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: 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 = 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 : 1038272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038272 -515.81853 -515.81853 -28.92813 -2.8970485 -117.08832 33.200979 -515.81853 0 1038300 -515.81875 -515.81875 9.7798373 16.718173 3.4294544 9.1918847 -515.81875 0 1038400 -515.81876 -515.81876 -0.84891768 -1.0582133 -2.0747947 0.58625493 -515.81876 0 1038500 -515.81876 -515.81876 -0.2217488 -0.35589078 -0.17788985 -0.13146576 -515.81876 0 1038600 -515.81876 -515.81876 -0.043214935 -0.13307196 0.078582689 -0.075155535 -515.81876 0 1038700 -515.81876 -515.81876 -2.4757225e-05 -0.0025260569 0.00044618235 0.0020056028 -515.81876 0 1038790 -515.81876 -515.81876 -8.8991357e-06 -8.120369e-06 -1.2136739e-05 -6.4402989e-06 -515.81876 0 Loop time of 0.47929 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 = -515.818534228 -515.8187621 -515.8187621 Force two-norm initial, final = 0.128091 1.26554e-08 Force max component initial, final = 0.0926895 9.60812e-09 Final line search alpha, max atom move = 1 9.60812e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 87.43 Neigh | 0.0093677 | 0.0093677 | 0.0093677 | 0.0 | 1.95 Comm | 0.012657 | 0.012657 | 0.012657 | 0.0 | 2.64 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.10 Other | | 0.03765 | | | 7.86 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: 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 : 1038790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038790 -515.75395 -515.75395 88.677695 -54.029891 -51.873774 371.93675 -515.75395 0 1038800 -515.75491 -515.75491 -9.9180818 24.528591 -36.715159 -17.567677 -515.75491 0 1038900 -515.75513 -515.75513 -9.774705 -8.8987059 -14.563231 -5.8621786 -515.75513 0 1039000 -515.75513 -515.75513 -0.72669339 -0.71713191 -1.1411407 -0.3218076 -515.75513 0 1039100 -515.75513 -515.75513 0.05850363 0.32863788 -0.21046764 0.057340657 -515.75513 0 1039178 -515.75513 -515.75513 0.0024830577 0.0047661541 0.0009880128 0.0016950064 -515.75513 0 Loop time of 0.351007 on 1 procs for 388 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 = -515.7539476 -515.755130468 -515.755130468 Force two-norm initial, final = 0.341699 6.4169e-06 Force max component initial, final = 0.294437 3.77379e-06 Final line search alpha, max atom move = 1 3.77379e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29419 | 0.29419 | 0.29419 | 0.0 | 83.81 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 5.15 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.11 Other | | 0.0277 | | | 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: 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 = 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 : 1039178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039178 -515.66566 -515.66566 216.77827 -57.905914 25.338357 682.90236 -515.66566 0 1039200 -515.66799 -515.66799 12.069003 -34.114103 66.16494 4.156171 -515.66799 0 1039300 -515.66827 -515.66827 -0.18484365 2.7532005 2.7610402 -6.0687716 -515.66827 0 1039400 -515.66827 -515.66827 1.7366795 0.43989185 2.2391486 2.5309979 -515.66827 0 1039500 -515.66827 -515.66827 0.052469078 0.4270604 0.32595575 -0.59560892 -515.66827 0 1039600 -515.66827 -515.66827 0.064179961 -0.24224855 0.066238191 0.36855024 -515.66827 0 1039700 -515.66827 -515.66827 0.00070289923 0.00095071142 -0.0065073679 0.0076653542 -515.66827 0 1039706 -515.66827 -515.66827 0.00015457962 0.010803196 0.0010206797 -0.011360137 -515.66827 0 Loop time of 0.457143 on 1 procs for 528 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 = -515.66566471 -515.668272889 -515.668272889 Force two-norm initial, final = 0.590823 1.25238e-05 Force max component initial, final = 0.540684 8.99362e-06 Final line search alpha, max atom move = 1 8.99362e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38875 | 0.38875 | 0.38875 | 0.0 | 85.04 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 4.00 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 2.86 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.11 Other | | 0.03644 | | | 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1039706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039706 -515.5634 -515.5634 333.23032 -11.715364 98.80067 912.60565 -515.5634 0 1039800 -515.56732 -515.56732 5.5772675 2.317979 9.9856503 4.4281732 -515.56732 0 1039900 -515.56735 -515.56735 1.5536536 2.9500286 2.0346083 -0.32367595 -515.56735 0 1040000 -515.56735 -515.56735 0.24868154 -0.053187565 0.18161071 0.61762149 -515.56735 0 1040100 -515.56735 -515.56735 0.59648894 1.0135538 1.5675231 -0.79161009 -515.56735 0 1040200 -515.56735 -515.56735 -0.0017262917 -3.0814683e-05 -0.0018033461 -0.0033447143 -515.56735 0 1040256 -515.56735 -515.56735 -0.00058996438 0.00023452838 -0.00051833123 -0.0014860903 -515.56735 0 Loop time of 0.493377 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.563403854 -515.567346025 -515.567346025 Force two-norm initial, final = 0.780723 1.26888e-06 Force max component initial, final = 0.722715 1.17681e-06 Final line search alpha, max atom move = 1 1.17681e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40181 | 0.40181 | 0.40181 | 0.0 | 81.44 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 6.19 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.87 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.0463 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1040256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040256 -515.45682 -515.45682 374.72917 -11.172229 123.26079 1012.099 -515.45682 0 1040300 -515.46117 -515.46117 -83.679885 2.0635758 -147.33477 -105.76846 -515.46117 0 1040400 -515.46138 -515.46138 -0.10888406 -1.2709638 -1.298983 2.2432946 -515.46138 0 1040500 -515.46138 -515.46138 -1.3076115 -3.9865296 -2.7868795 2.8505746 -515.46138 0 1040559 -515.46138 -515.46138 0.00160349 0.007630236 -0.017483288 0.014663522 -515.46138 0 Loop time of 0.276815 on 1 procs for 303 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456816812 -515.461383739 -515.461383739 Force two-norm initial, final = 0.864186 2.85985e-05 Force max component initial, final = 0.801755 1.3854e-05 Final line search alpha, max atom move = 1 1.3854e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22012 | 0.22012 | 0.22012 | 0.0 | 79.52 Neigh | 0.02751 | 0.02751 | 0.02751 | 0.0 | 9.94 Comm | 0.0085266 | 0.0085266 | 0.0085266 | 0.0 | 3.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.10 Other | | 0.02032 | | | 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: 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 : 1040559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040559 -515.35084 -515.35084 296.90007 -180.83211 79.636909 991.8954 -515.35084 0 1040600 -515.35486 -515.35486 20.136583 -13.804451 61.205486 13.008713 -515.35486 0 1040700 -515.35509 -515.35509 -1.7744025 -3.7464074 -4.7499688 3.1731687 -515.35509 0 1040800 -515.35509 -515.35509 -0.12072234 -0.23215953 0.0077942546 -0.13780175 -515.35509 0 1040900 -515.35509 -515.35509 -0.021387448 0.10055551 -0.072092419 -0.092625431 -515.35509 0 1041000 -515.35509 -515.35509 0.00012994145 4.0772283e-05 0.00035157719 -2.5251306e-06 -515.35509 0 1041100 -515.35509 -515.35509 2.5897996e-06 3.7957683e-06 5.8279161e-06 -1.8542854e-06 -515.35509 0 1041163 -515.35509 -515.35509 -1.2125713e-07 2.0240626e-08 -2.60963e-07 -1.2304901e-07 -515.35509 0 Loop time of 0.555095 on 1 procs for 604 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35083831 -515.355088435 -515.355088435 Force two-norm initial, final = 0.853771 4.21216e-10 Force max component initial, final = 0.786015 2.06851e-10 Final line search alpha, max atom move = 1 2.06851e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46639 | 0.46639 | 0.46639 | 0.0 | 84.02 Neigh | 0.025187 | 0.025187 | 0.025187 | 0.0 | 4.54 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 2.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.04643 | | | 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 = 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 : 1041163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041163 -515.24731 -515.24731 282.80547 -202.00517 68.81372 981.60785 -515.24731 0 1041200 -515.25109 -515.25109 0.59740289 20.442345 -9.2010221 -9.4491142 -515.25109 0 1041300 -515.25132 -515.25132 -27.729706 -18.692006 -49.188921 -15.308191 -515.25132 0 1041400 -515.25134 -515.25134 0.19216838 -0.033233179 0.75715202 -0.14741371 -515.25134 0 1041500 -515.25134 -515.25134 -0.026182989 -0.11669442 -0.023894953 0.062040404 -515.25134 0 1041543 -515.25134 -515.25134 -2.2336728e-05 -0.0039050557 0.0021378395 0.0017002061 -515.25134 0 Loop time of 0.339813 on 1 procs for 380 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247309207 -515.251337159 -515.251337159 Force two-norm initial, final = 0.844108 4.23542e-06 Force max component initial, final = 0.778089 3.09669e-06 Final line search alpha, max atom move = 1 3.09669e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27123 | 0.27123 | 0.27123 | 0.0 | 79.82 Neigh | 0.032313 | 0.032313 | 0.032313 | 0.0 | 9.51 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.10 Other | | 0.02538 | | | 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: 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 = 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 : 1041543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041543 -515.15251 -515.15251 327.87671 -64.623367 77.768499 970.485 -515.15251 0 1041600 -515.15617 -515.15617 -10.329921 -15.38594 -24.367938 8.764116 -515.15617 0 1041700 -515.15635 -515.15635 -2.9361681 -4.8134635 -2.2253026 -1.7697381 -515.15635 0 1041800 -515.15635 -515.15635 -0.53112515 -1.3893505 1.1856535 -1.3896784 -515.15635 0 1041900 -515.15635 -515.15635 0.02091476 -0.21538734 0.4334673 -0.15533568 -515.15635 0 1042000 -515.15635 -515.15635 -0.00083791715 -0.0073122132 -0.0012138686 0.0060123303 -515.15635 0 1042058 -515.15635 -515.15635 0.0027959334 0.015443003 -0.0011996896 -0.0058555136 -515.15635 0 Loop time of 0.457737 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152511725 -515.156347473 -515.156347473 Force two-norm initial, final = 0.817726 1.42657e-05 Force max component initial, final = 0.769501 1.22496e-05 Final line search alpha, max atom move = 1 1.22496e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37912 | 0.37912 | 0.37912 | 0.0 | 82.83 Neigh | 0.029218 | 0.029218 | 0.029218 | 0.0 | 6.38 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 2.97 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.03528 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1042058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042058 -515.07339 -515.07339 361.61044 114.77683 49.75404 920.30044 -515.07339 0 1042100 -515.07653 -515.07653 5.4242658 87.874132 39.352953 -110.95429 -515.07653 0 1042200 -515.07678 -515.07678 8.1258234 -3.6999845 43.390939 -15.313484 -515.07678 0 1042300 -515.07681 -515.07681 -0.35143657 2.5219852 0.016949545 -3.5932445 -515.07681 0 1042400 -515.07681 -515.07681 1.1877768 0.035671691 0.6606336 2.8670251 -515.07681 0 1042500 -515.07681 -515.07681 0.12742634 0.049860768 0.073687446 0.2587308 -515.07681 0 1042587 -515.07681 -515.07681 0.0049668914 -0.0012959062 0.0043504892 0.011846091 -515.07681 0 Loop time of 0.491504 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.073386884 -515.076808508 -515.076808508 Force two-norm initial, final = 0.774239 1.06442e-05 Force max component initial, final = 0.729961 9.39609e-06 Final line search alpha, max atom move = 1 9.39609e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39025 | 0.39025 | 0.39025 | 0.0 | 79.40 Neigh | 0.047672 | 0.047672 | 0.047672 | 0.0 | 9.70 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.03752 | | | 7.63 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: 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 = 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 : 1042587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042587 -515.01563 -515.01563 340.74687 217.95792 -5.6260025 809.90868 -515.01563 0 1042600 -515.01746 -515.01746 -60.132343 -149.73393 108.64549 -139.30859 -515.01746 0 1042700 -515.01821 -515.01821 -19.714629 -30.335831 -16.542456 -12.265601 -515.01821 0 1042800 -515.01824 -515.01824 0.6270975 0.78278331 -0.32738537 1.4258946 -515.01824 0 1042900 -515.01824 -515.01824 1.4504902 1.3779333 1.6651568 1.3083805 -515.01824 0 1043000 -515.01824 -515.01824 0.20319388 0.40292486 -0.0077772685 0.21443406 -515.01824 0 1043056 -515.01824 -515.01824 0.0065718095 0.0026215735 -0.0097531411 0.026846996 -515.01824 0 Loop time of 0.422406 on 1 procs for 469 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 = -515.015631344 -515.018238173 -515.018238173 Force two-norm initial, final = 0.693594 2.28236e-05 Force max component initial, final = 0.64265 2.13031e-05 Final line search alpha, max atom move = 1 2.13031e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34311 | 0.34311 | 0.34311 | 0.0 | 81.23 Neigh | 0.033908 | 0.033908 | 0.033908 | 0.0 | 8.03 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 3.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03212 | | | 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: 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 = 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 : 1043056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043056 -514.97893 -514.97893 183.32017 0.78603736 -44.093101 593.26757 -514.97893 0 1043100 -514.98004 -514.98004 -20.173685 -7.2885012 -27.049121 -26.183431 -514.98004 0 1043200 -514.98021 -514.98021 3.6497241 6.2301047 5.545861 -0.82679354 -514.98021 0 1043300 -514.98021 -514.98021 0.72484171 1.8037251 0.281415 0.089385004 -514.98021 0 1043400 -514.98021 -514.98021 0.39843952 0.12570818 -0.34593371 1.4155441 -514.98021 0 1043500 -514.98021 -514.98021 0.00036992092 0.0019166905 -0.00035405704 -0.00045287075 -514.98021 0 1043538 -514.98021 -514.98021 3.1711586e-05 -0.00044057835 4.8624101e-07 0.00053522687 -514.98021 0 Loop time of 0.413478 on 1 procs for 482 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 = -514.978930628 -514.980211659 -514.980211659 Force two-norm initial, final = 0.488845 1.09079e-06 Force max component initial, final = 0.470927 4.24836e-07 Final line search alpha, max atom move = 1 4.24836e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35103 | 0.35103 | 0.35103 | 0.0 | 84.90 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 4.20 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 2.86 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03272 | | | 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: 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 = 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 : 1043538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043538 -514.95814 -514.95814 99.657081 -82.203088 -45.452653 426.62698 -514.95814 0 1043600 -514.95867 -514.95867 -2.5361315 -8.4718355 5.3780683 -4.5146273 -514.95867 0 1043700 -514.9587 -514.9587 -4.0985341 -0.0494341 -6.5402485 -5.7059196 -514.9587 0 1043800 -514.9587 -514.9587 0.51194712 -0.11193436 3.0518798 -1.4041041 -514.9587 0 1043900 -514.9587 -514.9587 1.8069946 1.1483579 2.3103976 1.9622284 -514.9587 0 1044000 -514.9587 -514.9587 0.012249926 -0.0080448005 0.0045694978 0.040225082 -514.9587 0 1044035 -514.9587 -514.9587 -0.00018702649 0.00053150279 -0.0018703113 0.00077772901 -514.9587 0 Loop time of 0.434011 on 1 procs for 497 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.958140613 -514.958700998 -514.958700998 Force two-norm initial, final = 0.354438 4.95946e-06 Force max component initial, final = 0.338734 1.48527e-06 Final line search alpha, max atom move = 1 1.48527e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36523 | 0.36523 | 0.36523 | 0.0 | 84.15 Neigh | 0.02203 | 0.02203 | 0.02203 | 0.0 | 5.08 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 2.86 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03382 | | | 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: 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 = 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 : 1044035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044035 -514.95322 -514.95322 94.012464 3.2468827 -17.521041 296.31155 -514.95322 0 1044100 -514.95341 -514.95341 0.85082668 -0.76863544 2.2781953 1.0429201 -514.95341 0 1044200 -514.95342 -514.95342 -1.2047339 -2.6045504 0.089973739 -1.099625 -514.95342 0 1044300 -514.95342 -514.95342 -0.8426173 -1.4910947 0.22562617 -1.2623834 -514.95342 0 1044400 -514.95342 -514.95342 0.047018005 0.14247587 0.13618603 -0.13760789 -514.95342 0 1044500 -514.95342 -514.95342 0.13399197 0.43066903 0.021870556 -0.050563672 -514.95342 0 1044600 -514.95342 -514.95342 -0.0027430308 0.019575127 -0.0044341728 -0.023370046 -514.95342 0 1044624 -514.95342 -514.95342 0.013848453 0.0028384489 0.0090172587 0.02968965 -514.95342 0 Loop time of 0.493245 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953218665 -514.953422217 -514.953422217 Force two-norm initial, final = 0.238378 2.64874e-05 Force max component initial, final = 0.235303 2.35761e-05 Final line search alpha, max atom move = 1 2.35761e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 85.88 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 3.07 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.84 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.0399 | | | 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: 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 : 1044624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044624 -514.96411 -514.96411 75.056183 86.155248 17.776724 121.23658 -514.96411 0 1044700 -514.96413 -514.96413 -1.4820927 2.3761451 -3.1575467 -3.6648765 -514.96413 0 1044800 -514.96413 -514.96413 0.33219577 0.51802687 0.14012169 0.33843873 -514.96413 0 1044900 -514.96413 -514.96413 0.11266061 0.21970154 -0.078648365 0.19692865 -514.96413 0 1045000 -514.96413 -514.96413 -0.0013884053 0.0111045 0.025882516 -0.041152231 -514.96413 0 1045080 -514.96413 -514.96413 -1.0712038e-05 1.7743969e-07 -3.5266099e-05 2.9525462e-06 -514.96413 0 Loop time of 0.402593 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.964112018 -514.964134336 -514.964134336 Force two-norm initial, final = 0.119987 1.18448e-07 Force max component initial, final = 0.0962861 3.85217e-08 Final line search alpha, max atom move = 1 3.85217e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35113 | 0.35113 | 0.35113 | 0.0 | 87.22 Neigh | 0.005357 | 0.005357 | 0.005357 | 0.0 | 1.33 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.03438 | | | 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 = 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 : 1045080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045080 -514.98981 -514.98981 22.86294 148.05813 36.538489 -116.0078 -514.98981 0 1045100 -514.98993 -514.98993 1.2295632 -4.5370192 11.070735 -2.8450259 -514.98993 0 1045200 -514.98995 -514.98995 -2.2587872 -3.1107292 -4.5466843 0.88105195 -514.98995 0 1045300 -514.98995 -514.98995 -1.0338826 -1.5179753 0.091741542 -1.6754139 -514.98995 0 1045400 -514.98995 -514.98995 -0.45085488 -0.54793639 -0.64373909 -0.16088916 -514.98995 0 1045500 -514.98995 -514.98995 -0.1259313 -0.23745124 -0.05453498 -0.085807693 -514.98995 0 1045600 -514.98995 -514.98995 0.00067011237 -0.0002147926 0.0012516024 0.00097352731 -514.98995 0 1045662 -514.98995 -514.98995 -2.814337e-05 0.0022273642 0.00013890419 -0.0024506985 -514.98995 0 Loop time of 0.487754 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989805717 -514.989950039 -514.989950039 Force two-norm initial, final = 0.16122 2.64834e-06 Force max component initial, final = 0.117594 1.94653e-06 Final line search alpha, max atom move = 1 1.94653e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42009 | 0.42009 | 0.42009 | 0.0 | 86.13 Neigh | 0.013702 | 0.013702 | 0.013702 | 0.0 | 2.81 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 2.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.11 Other | | 0.03947 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1045662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045662 -515.0295 -515.0295 -126.2358 46.213472 14.505534 -439.42641 -515.0295 0 1045700 -515.03027 -515.03027 -47.834215 -5.4645804 -76.988573 -61.049492 -515.03027 0 1045800 -515.03035 -515.03035 2.2268776 9.3093445 -0.4395588 -2.189153 -515.03035 0 1045900 -515.03036 -515.03036 -0.21137579 0.26028137 -0.99449936 0.10009062 -515.03036 0 1046000 -515.03036 -515.03036 0.060012029 0.31892206 0.084702365 -0.22358834 -515.03036 0 1046100 -515.03036 -515.03036 -0.0040312051 0.057287343 0.054545792 -0.12392675 -515.03036 0 1046118 -515.03036 -515.03036 0.0056903954 0.02516905 0.011115454 -0.019213318 -515.03036 0 Loop time of 0.403582 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029495506 -515.030358823 -515.030358823 Force two-norm initial, final = 0.368565 2.69905e-05 Force max component initial, final = 0.349001 1.9986e-05 Final line search alpha, max atom move = 1 1.9986e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32877 | 0.32877 | 0.32877 | 0.0 | 81.46 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 7.46 Comm | 0.012668 | 0.012668 | 0.012668 | 0.0 | 3.14 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.10 Other | | 0.03155 | | | 7.82 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 = 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 : 1046118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046118 -515.08661 -515.08661 -361.7153 -229.9116 -47.267929 -807.96638 -515.08661 0 1046200 -515.08912 -515.08912 13.969082 42.421991 -46.673166 46.158422 -515.08912 0 1046300 -515.08917 -515.08917 -0.23557131 -7.1585675 1.1129354 5.3389182 -515.08917 0 1046400 -515.08917 -515.08917 0.0062511991 0.036013296 -0.042101803 0.024842104 -515.08917 0 1046500 -515.08917 -515.08917 0.0031217989 -0.0055245058 0.00011729354 0.014772609 -515.08917 0 1046515 -515.08917 -515.08917 0.00029726033 -0.032452024 -0.014586753 0.047930558 -515.08917 0 Loop time of 0.353715 on 1 procs for 397 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 = -515.086606817 -515.089165865 -515.089165865 Force two-norm initial, final = 0.69378 4.7534e-05 Force max component initial, final = 0.641591 3.80595e-05 Final line search alpha, max atom move = 1 3.80595e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29656 | 0.29656 | 0.29656 | 0.0 | 83.84 Neigh | 0.017102 | 0.017102 | 0.017102 | 0.0 | 4.83 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 2.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.10 Other | | 0.02922 | | | 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 = 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 : 1046515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046515 -515.16371 -515.16371 -431.34776 -182.72986 -95.910599 -1015.4028 -515.16371 0 1046600 -515.16759 -515.16759 -49.821882 -115.74904 -5.2244514 -28.492153 -515.16759 0 1046700 -515.16763 -515.16763 -0.29848458 -6.2471511 7.193164 -1.8414666 -515.16763 0 1046800 -515.16763 -515.16763 0.65958906 4.7240502 -0.92174952 -1.8235335 -515.16763 0 1046900 -515.16763 -515.16763 0.0076118361 0.036051814 0.014221991 -0.027438296 -515.16763 0 1046986 -515.16763 -515.16763 0.020741012 0.01275636 0.030278126 0.01918855 -515.16763 0 Loop time of 0.429933 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163707722 -515.167633051 -515.167633051 Force two-norm initial, final = 0.85467 3.02357e-05 Force max component initial, final = 0.806012 2.40234e-05 Final line search alpha, max atom move = 1 2.40234e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33897 | 0.33897 | 0.33897 | 0.0 | 78.84 Neigh | 0.044062 | 0.044062 | 0.044062 | 0.0 | 10.25 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 3.19 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.10 Other | | 0.03268 | | | 7.60 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046986 -515.25666 -515.25666 -404.59509 -6.0598629 -99.924522 -1107.8009 -515.25666 0 1047000 -515.26035 -515.26035 -466.88133 -314.3414 -565.79307 -520.50952 -515.26035 0 1047100 -515.26128 -515.26128 -1.2612727 6.147581 -12.049532 2.118133 -515.26128 0 1047200 -515.26132 -515.26132 1.6163675 1.0476333 1.1641193 2.6373499 -515.26132 0 1047300 -515.26132 -515.26132 -0.40311971 -0.18179501 -0.6997487 -0.32781544 -515.26132 0 1047400 -515.26132 -515.26132 -0.10091013 -0.083519221 -0.082243144 -0.13696803 -515.26132 0 1047469 -515.26132 -515.26132 -0.020888379 -0.01888367 -0.01875733 -0.025024138 -515.26132 0 Loop time of 0.458979 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 = -515.25665797 -515.261318624 -515.261318624 Force two-norm initial, final = 0.919106 3.23951e-05 Force max component initial, final = 0.878971 1.98563e-05 Final line search alpha, max atom move = 1 1.98563e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36934 | 0.36934 | 0.36934 | 0.0 | 80.47 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 8.32 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.03641 | | | 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 = 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 : 1047469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047469 -515.35908 -515.35908 -365.89683 131.26542 -83.784715 -1145.1712 -515.35908 0 1047500 -515.36345 -515.36345 94.275857 131.47748 38.555218 112.79487 -515.36345 0 1047600 -515.36408 -515.36408 4.6805108 20.040413 5.8431376 -11.842018 -515.36408 0 1047700 -515.36409 -515.36409 0.26468077 1.0632324 -0.26895496 -0.00023510269 -515.36409 0 1047800 -515.36409 -515.36409 -0.66836662 -0.69464702 0.1264869 -1.4369397 -515.36409 0 1047900 -515.36409 -515.36409 0.9723308 0.48444392 1.2113509 1.2211975 -515.36409 0 1048000 -515.36409 -515.36409 0.031048498 0.015533106 -0.014653092 0.092265479 -515.36409 0 1048088 -515.36409 -515.36409 0.0041119031 0.026364131 -0.0044629588 -0.0095654627 -515.36409 0 Loop time of 0.532725 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359079638 -515.364090157 -515.364090157 Force two-norm initial, final = 0.956068 2.76208e-05 Force max component initial, final = 0.908236 2.08983e-05 Final line search alpha, max atom move = 1 2.08983e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44363 | 0.44363 | 0.44363 | 0.0 | 83.27 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 5.68 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.00 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Other | | 0.04218 | | | 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 = 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 : 1048088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048088 -515.4646 -515.4646 -375.16213 127.35482 -85.890983 -1166.9502 -515.4646 0 1048100 -515.46867 -515.46867 115.09506 181.36126 -193.82924 357.75315 -515.46867 0 1048200 -515.46988 -515.46988 -7.1848619 -2.6394831 -4.7483881 -14.166715 -515.46988 0 1048300 -515.46989 -515.46989 -0.29929637 -0.070648707 0.27861012 -1.1058505 -515.46989 0 1048400 -515.46989 -515.46989 0.2224322 -0.22016176 -0.0088738855 0.89633224 -515.46989 0 1048500 -515.46989 -515.46989 0.0044374918 -0.028240399 0.035501208 0.0060516664 -515.46989 0 1048561 -515.46989 -515.46989 -6.2155032e-05 -9.9516579e-05 0.00048855681 -0.00057550533 -515.46989 0 Loop time of 0.409897 on 1 procs for 473 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 = -515.46460494 -515.469891826 -515.469891826 Force two-norm initial, final = 0.975829 1.71853e-06 Force max component initial, final = 0.925148 4.56308e-07 Final line search alpha, max atom move = 1 4.56308e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33733 | 0.33733 | 0.33733 | 0.0 | 82.30 Neigh | 0.027123 | 0.027123 | 0.027123 | 0.0 | 6.62 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 3.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.0324 | | | 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: 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 : 1048561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048561 -515.57026 -515.57026 -459.93124 -57.119749 -126.62832 -1196.0457 -515.57026 0 1048600 -515.57546 -515.57546 -98.185363 -88.686375 -72.308434 -133.56128 -515.57546 0 1048700 -515.57588 -515.57588 2.2574482 3.2091487 0.9854043 2.5777916 -515.57588 0 1048800 -515.57589 -515.57589 -1.2455671 -2.6309375 1.4461787 -2.5519424 -515.57589 0 1048900 -515.57589 -515.57589 -0.26668344 0.0038037636 -0.34848893 -0.45536515 -515.57589 0 1049000 -515.57589 -515.57589 0.074365155 0.2038354 -0.19008529 0.20934535 -515.57589 0 1049100 -515.57589 -515.57589 0.22039789 0.30551889 0.12836192 0.22731285 -515.57589 0 1049200 -515.57589 -515.57589 0.015667294 0.031277886 0.0025235049 0.013200491 -515.57589 0 1049300 -515.57589 -515.57589 -0.011321466 -0.02291792 -0.26609858 0.2550521 -515.57589 0 1049400 -515.57589 -515.57589 -1.19945e-05 0.00019088351 0.0012548807 -0.0014817477 -515.57589 0 1049429 -515.57589 -515.57589 -4.1666224e-06 -3.314227e-05 2.1422079e-05 -7.7967627e-07 -515.57589 0 Loop time of 0.727812 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570257956 -515.57588791 -515.57588791 Force two-norm initial, final = 1.00054 4.85028e-08 Force max component initial, final = 0.947847 2.62509e-08 Final line search alpha, max atom move = 1 2.62509e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61701 | 0.61701 | 0.61701 | 0.0 | 84.78 Neigh | 0.029201 | 0.029201 | 0.029201 | 0.0 | 4.01 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.12 Other | | 0.05921 | | | 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: 19510 ave 19510 max 19510 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 : 1049429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049429 -515.67256 -515.67256 -496.03167 -110.21787 -95.543617 -1282.3335 -515.67256 0 1049500 -515.67829 -515.67829 14.548685 117.03511 -31.480142 -41.908916 -515.67829 0 1049600 -515.67863 -515.67863 -1.1304317 19.667125 -20.343521 -2.7148988 -515.67863 0 1049700 -515.67864 -515.67864 1.3395112 1.8568951 3.9371643 -1.7755257 -515.67864 0 1049800 -515.67864 -515.67864 2.2284756 3.844362 0.81013347 2.0309313 -515.67864 0 1049900 -515.67864 -515.67864 0.079241982 0.12319018 0.087098529 0.027437239 -515.67864 0 1050000 -515.67864 -515.67864 0.00016728085 0.0018075432 -2.0869575e-06 -0.0013036137 -515.67864 0 1050010 -515.67864 -515.67864 0.0020522806 0.00044962883 0.0022129213 0.0034942916 -515.67864 0 Loop time of 0.524206 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672563385 -515.678638255 -515.678638255 Force two-norm initial, final = 1.06401 3.30174e-06 Force max component initial, final = 1.01579 2.76827e-06 Final line search alpha, max atom move = 1 2.76827e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41844 | 0.41844 | 0.41844 | 0.0 | 79.82 Neigh | 0.047071 | 0.047071 | 0.047071 | 0.0 | 8.98 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 3.21 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.11 Other | | 0.0412 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1050010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050010 -515.76669 -515.76669 -490.82965 -111.44915 -23.302006 -1337.7378 -515.76669 0 1050100 -515.77239 -515.77239 -29.811614 -52.636866 -5.4532396 -31.344737 -515.77239 0 1050200 -515.77246 -515.77246 0.97390213 2.3644401 8.2222728 -7.6650065 -515.77246 0 1050300 -515.77246 -515.77246 1.4045702 3.5100413 -0.66009112 1.3637605 -515.77246 0 1050395 -515.77246 -515.77246 -0.067611315 -0.045708077 -0.10211658 -0.055009289 -515.77246 0 Loop time of 0.335852 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766689465 -515.772459363 -515.772459363 Force two-norm initial, final = 1.09645 0.000116883 Force max component initial, final = 1.05917 8.0811e-05 Final line search alpha, max atom move = 1 8.0811e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26965 | 0.26965 | 0.26965 | 0.0 | 80.29 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 8.81 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 3.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.10 Other | | 0.02571 | | | 7.65 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 = 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 : 1050395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050395 -515.84304 -515.84304 -385.67045 -114.94908 49.063294 -1091.1256 -515.84304 0 1050400 -515.84476 -515.84476 -121.82602 174.58771 -130.86446 -409.20133 -515.84476 0 1050500 -515.84624 -515.84624 -1.174867 -15.981632 4.7101375 7.7468934 -515.84624 0 1050600 -515.84626 -515.84626 1.0737232 -1.0448325 -1.2165212 5.4825233 -515.84626 0 1050700 -515.84626 -515.84626 0.2331542 -0.16641204 -0.43153492 1.2974096 -515.84626 0 1050800 -515.84626 -515.84626 -0.09861399 -0.098693433 -0.099269333 -0.097879205 -515.84626 0 1050834 -515.84626 -515.84626 -0.080895078 -0.10950266 -0.060231794 -0.072950779 -515.84626 0 Loop time of 0.380933 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 = -515.843037751 -515.846258016 -515.846258016 Force two-norm initial, final = 0.893803 0.000115585 Force max component initial, final = 0.863508 8.66261e-05 Final line search alpha, max atom move = 1 8.66261e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3059 | 0.3059 | 0.3059 | 0.0 | 80.30 Neigh | 0.032674 | 0.032674 | 0.032674 | 0.0 | 8.58 Comm | 0.012131 | 0.012131 | 0.012131 | 0.0 | 3.18 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.02978 | | | 7.82 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 = 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 : 1050834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050834 -515.88814 -515.88814 -226.21107 -141.33818 140.36897 -677.66401 -515.88814 0 1050900 -515.88926 -515.88926 -2.3872124 -2.2245113 -5.468916 0.53179016 -515.88926 0 1051000 -515.8893 -515.8893 1.9610761 0.150039 0.53166187 5.2015274 -515.8893 0 1051100 -515.8893 -515.8893 -1.6656859 -2.2263249 -2.6487733 -0.12195943 -515.8893 0 1051185 -515.8893 -515.8893 0.036106682 0.027403305 0.036576109 0.044340631 -515.8893 0 Loop time of 0.310553 on 1 procs for 351 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 = -515.888144594 -515.889303792 -515.889303792 Force two-norm initial, final = 0.57258 7.22394e-05 Force max component initial, final = 0.536133 3.50835e-05 Final line search alpha, max atom move = 1 3.50835e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24743 | 0.24743 | 0.24743 | 0.0 | 79.67 Neigh | 0.028062 | 0.028062 | 0.028062 | 0.0 | 9.04 Comm | 0.010403 | 0.010403 | 0.010403 | 0.0 | 3.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.11 Other | | 0.02427 | | | 7.82 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: 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 = 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 : 1051185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051185 -515.89575 -515.89575 -90.090974 -216.80077 206.79235 -260.2645 -515.89575 0 1051200 -515.89585 -515.89585 -7.5526073 -15.863522 -20.852013 14.057713 -515.89585 0 1051300 -515.89589 -515.89589 1.1772983 -1.2195146 1.2308434 3.5205661 -515.89589 0 1051400 -515.89589 -515.89589 0.017598096 -0.18866484 0.089073874 0.15238526 -515.89589 0 1051500 -515.89589 -515.89589 -0.010318626 -0.037230747 0.13400166 -0.12772679 -515.89589 0 1051575 -515.89589 -515.89589 -0.0029255397 -0.0014717774 0.0019337535 -0.0092385953 -515.89589 0 Loop time of 0.320234 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.895751086 -515.895892285 -515.895892285 Force two-norm initial, final = 0.315937 1.28453e-05 Force max component initial, final = 0.205872 7.30809e-06 Final line search alpha, max atom move = 1 7.30809e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27224 | 0.27224 | 0.27224 | 0.0 | 85.01 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 3.73 Comm | 0.0094001 | 0.0094001 | 0.0094001 | 0.0 | 2.94 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.10 Other | | 0.02626 | | | 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: 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 = 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 : 1051575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051575 -515.86686 -515.86686 -13.46007 -344.38245 201.29129 102.71096 -515.86686 0 1051600 -515.86697 -515.86697 -2.8719934 -2.6766257 -3.2035549 -2.7357995 -515.86697 0 1051700 -515.86697 -515.86697 -0.075101318 -0.076104304 -0.050434479 -0.09876517 -515.86697 0 1051760 -515.86697 -515.86697 0.0054736347 0.007343553 0.0066455959 0.0024317551 -515.86697 0 Loop time of 0.152928 on 1 procs for 185 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866857715 -515.866972187 -515.866972187 Force two-norm initial, final = 0.329115 1.52777e-05 Force max component initial, final = 0.272393 5.80945e-06 Final line search alpha, max atom move = 1 5.80945e-06 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1299 | 0.1299 | 0.1299 | 0.0 | 84.94 Neigh | 0.0059004 | 0.0059004 | 0.0059004 | 0.0 | 3.86 Comm | 0.0045094 | 0.0045094 | 0.0045094 | 0.0 | 2.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.10 Other | | 0.01243 | | | 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: 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 = 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 : 1051760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051760 -515.80928 -515.80928 44.073407 -434.63386 158.25957 408.59451 -515.80928 0 1051800 -515.80991 -515.80991 21.294823 -25.463426 52.159315 37.188581 -515.80991 0 1051900 -515.80995 -515.80995 -3.1048185 -0.40167566 -8.3644153 -0.54836445 -515.80995 0 1052000 -515.80995 -515.80995 -0.98881853 -0.3606551 -2.8433722 0.23757177 -515.80995 0 1052100 -515.80995 -515.80995 0.013012151 0.11757132 -0.067313838 -0.011221029 -515.80995 0 1052109 -515.80995 -515.80995 0.021400147 0.12717968 0.033539382 -0.096518623 -515.80995 0 Loop time of 0.294054 on 1 procs for 349 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 = -515.80927634 -515.809948835 -515.809948835 Force two-norm initial, final = 0.501007 0.000131909 Force max component initial, final = 0.34378 0.000100622 Final line search alpha, max atom move = 1 0.000100622 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24598 | 0.24598 | 0.24598 | 0.0 | 83.65 Neigh | 0.015637 | 0.015637 | 0.015637 | 0.0 | 5.32 Comm | 0.0087323 | 0.0087323 | 0.0087323 | 0.0 | 2.97 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.11 Other | | 0.02333 | | | 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: 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 : 1052109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052109 -515.73368 -515.73368 163.50627 -370.49276 169.82842 691.18317 -515.73368 0 1052200 -515.73531 -515.73531 13.078819 24.601105 4.3287624 10.306589 -515.73531 0 1052300 -515.73532 -515.73532 0.21348352 0.081574469 0.074167952 0.48470813 -515.73532 0 1052400 -515.73532 -515.73532 0.21043214 -0.14494263 0.30830286 0.46793619 -515.73532 0 1052500 -515.73532 -515.73532 0.0038379304 0.0099479074 0.012112321 -0.010546437 -515.73532 0 1052539 -515.73532 -515.73532 -0.0021654699 -0.012972888 0.014229859 -0.0077533806 -515.73532 0 Loop time of 0.378586 on 1 procs for 430 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 = -515.733675769 -515.735323903 -515.735323903 Force two-norm initial, final = 0.657953 1.68341e-05 Force max component initial, final = 0.546733 1.12569e-05 Final line search alpha, max atom move = 1 1.12569e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30603 | 0.30603 | 0.30603 | 0.0 | 80.83 Neigh | 0.031162 | 0.031162 | 0.031162 | 0.0 | 8.23 Comm | 0.011759 | 0.011759 | 0.011759 | 0.0 | 3.11 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.10 Other | | 0.02919 | | | 7.71 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: 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 = 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 : 1052539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052539 -515.79357 -515.79357 -386.50105 -179.07597 -92.20013 -888.22706 -515.79357 0 1052600 -515.7958 -515.7958 -9.0630561 -12.630623 -9.0015576 -5.5569874 -515.7958 0 1052700 -515.79591 -515.79591 -4.667547 -5.1417438 -3.5882324 -5.2726648 -515.79591 0 1052800 -515.79591 -515.79591 -0.804598 -1.5608192 -0.080880228 -0.77209458 -515.79591 0 1052900 -515.79591 -515.79591 3.2190064e-05 0.00046931354 0.00028118727 -0.00065393062 -515.79591 0 1052929 -515.79591 -515.79591 -1.1907105e-05 1.1476158e-05 -1.2273793e-06 -4.5970094e-05 -515.79591 0 Loop time of 0.355542 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 = -515.793570324 -515.795907262 -515.795907262 Force two-norm initial, final = 0.74577 4.47275e-07 Force max component initial, final = 0.702711 1.17527e-07 Final line search alpha, max atom move = 1 1.17527e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28517 | 0.28517 | 0.28517 | 0.0 | 80.21 Neigh | 0.031111 | 0.031111 | 0.031111 | 0.0 | 8.75 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 3.20 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.02744 | | | 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: 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 = 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 : 1052929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052929 -515.71898 -515.71898 277.94128 -227.10966 230.08386 830.84964 -515.71898 0 1053000 -515.72115 -515.72115 3.2598553 55.928218 3.1265599 -49.275211 -515.72115 0 1053100 -515.72117 -515.72117 -3.5375081 -2.8475152 -3.7588223 -4.0061867 -515.72117 0 1053200 -515.72117 -515.72117 -1.0522388 -0.33600488 -0.2029 -2.6178114 -515.72117 0 1053234 -515.72117 -515.72117 -0.072092924 -0.032916249 -0.07275885 -0.11060367 -515.72117 0 Loop time of 0.268587 on 1 procs for 305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718982154 -515.721172742 -515.721172742 Force two-norm initial, final = 0.73258 0.000135495 Force max component initial, final = 0.657119 8.74698e-05 Final line search alpha, max atom move = 1 8.74698e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21628 | 0.21628 | 0.21628 | 0.0 | 80.52 Neigh | 0.022993 | 0.022993 | 0.022993 | 0.0 | 8.56 Comm | 0.0084026 | 0.0084026 | 0.0084026 | 0.0 | 3.13 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.10 Other | | 0.02058 | | | 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: 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 = 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 : 1053234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053234 -515.64489 -515.64489 403.22383 -40.423513 251.38114 998.71387 -515.64489 0 1053300 -515.64789 -515.64789 16.995959 73.985809 -46.874302 23.876369 -515.64789 0 1053400 -515.64794 -515.64794 -2.6262236 -0.18685432 -3.719593 -3.9722233 -515.64794 0 1053500 -515.64795 -515.64795 -0.71767605 -1.5754658 1.288291 -1.8658534 -515.64795 0 1053600 -515.64795 -515.64795 -0.14737328 0.018556397 -0.27686725 -0.18380898 -515.64795 0 1053700 -515.64795 -515.64795 -0.11758678 -0.17012704 -0.095931749 -0.086701547 -515.64795 0 1053800 -515.64795 -515.64795 -0.063577397 -0.11740944 0.048244269 -0.12156702 -515.64795 0 1053829 -515.64795 -515.64795 0.030876386 0.045709308 0.0016404344 0.045279416 -515.64795 0 Loop time of 0.520892 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644887314 -515.64794552 -515.64794552 Force two-norm initial, final = 0.846611 7.82326e-05 Force max component initial, final = 0.790071 3.61743e-05 Final line search alpha, max atom move = 1 3.61743e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43365 | 0.43365 | 0.43365 | 0.0 | 83.25 Neigh | 0.028558 | 0.028558 | 0.028558 | 0.0 | 5.48 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 3.01 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.10 Other | | 0.04239 | | | 8.14 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: 19510 ave 19510 max 19510 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 = 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 : 1053829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053829 -515.58054 -515.58054 417.8747 -22.354791 229.63582 1046.3431 -515.58054 0 1053900 -515.58362 -515.58362 14.310639 10.900839 -12.646828 44.677906 -515.58362 0 1054000 -515.58368 -515.58368 10.067637 14.485418 6.5112425 9.2062499 -515.58368 0 1054100 -515.58368 -515.58368 -0.36750372 -1.225327 -0.24005681 0.36287263 -515.58368 0 1054200 -515.58368 -515.58368 -0.017991515 -0.023205636 -0.019017977 -0.011750931 -515.58368 0 1054229 -515.58368 -515.58368 0.001022271 0.0008119796 0.00086009445 0.001394739 -515.58368 0 Loop time of 0.365238 on 1 procs for 400 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 = -515.580539443 -515.58368393 -515.58368393 Force two-norm initial, final = 0.876152 1.96335e-06 Force max component initial, final = 0.828015 1.10367e-06 Final line search alpha, max atom move = 1 1.10367e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30249 | 0.30249 | 0.30249 | 0.0 | 82.82 Neigh | 0.0243 | 0.0243 | 0.0243 | 0.0 | 6.65 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 2.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.10 Other | | 0.02733 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 63 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 : 1054229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054229 -515.52956 -515.52956 417.12303 69.602854 173.17564 1008.5906 -515.52956 0 1054300 -515.53242 -515.53242 24.478365 47.15045 54.016145 -27.7315 -515.53242 0 1054400 -515.53251 -515.53251 -4.1886308 -5.1967264 -5.2038475 -2.1653185 -515.53251 0 1054500 -515.53251 -515.53251 0.22682516 0.17003212 0.3999968 0.11044657 -515.53251 0 1054600 -515.53251 -515.53251 0.31569464 0.070135266 0.30563601 0.57131265 -515.53251 0 1054687 -515.53251 -515.53251 -0.012568673 0.053248439 -0.033343087 -0.057611372 -515.53251 0 Loop time of 0.402232 on 1 procs for 458 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 = -515.529559316 -515.532509345 -515.532509345 Force two-norm initial, final = 0.836833 8.36329e-05 Force max component initial, final = 0.798435 4.56059e-05 Final line search alpha, max atom move = 1 4.56059e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32814 | 0.32814 | 0.32814 | 0.0 | 81.58 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 7.38 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 3.07 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.11 Other | | 0.03155 | | | 7.84 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: 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 = 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 : 1054687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054687 -515.49599 -515.49599 391.56342 134.37602 148.53817 891.77608 -515.49599 0 1054700 -515.49751 -515.49751 -246.79696 -279.34894 -155.04717 -305.99478 -515.49751 0 1054800 -515.49808 -515.49808 4.3486587 7.0502441 -3.3362018 9.3319339 -515.49808 0 1054900 -515.49809 -515.49809 -0.64340392 1.4396533 -1.3609795 -2.0088856 -515.49809 0 1055000 -515.49809 -515.49809 0.2797273 0.37815648 0.26306879 0.19795665 -515.49809 0 1055100 -515.49809 -515.49809 -0.028618782 -0.014230186 0.11904994 -0.1906761 -515.49809 0 1055200 -515.49809 -515.49809 -0.00086653787 -0.0010103826 -0.00076808333 -0.00082114764 -515.49809 0 1055300 -515.49809 -515.49809 -9.763786e-07 -5.17714e-06 -9.7012019e-07 3.2181244e-06 -515.49809 0 1055400 -515.49809 -515.49809 1.014473e-06 1.3681662e-06 7.2889559e-07 9.4635728e-07 -515.49809 0 1055408 -515.49809 -515.49809 8.4643222e-07 7.7657134e-07 9.1433781e-07 8.4838751e-07 -515.49809 0 Loop time of 0.618032 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.495989389 -515.49809062 -515.49809062 Force two-norm initial, final = 0.742833 1.30591e-09 Force max component initial, final = 0.706228 7.24363e-10 Final line search alpha, max atom move = 1 7.24363e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50955 | 0.50955 | 0.50955 | 0.0 | 82.45 Neigh | 0.04111 | 0.04111 | 0.04111 | 0.0 | 6.65 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.02 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.04795 | | | 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: 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 = 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 : 1055408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055408 -515.47627 -515.47627 205.91309 -84.083083 89.997272 611.82507 -515.47627 0 1055500 -515.47713 -515.47713 -0.21370289 4.6683493 -12.888822 7.5793643 -515.47713 0 1055600 -515.47714 -515.47714 -1.134129 -0.73158425 -0.34766716 -2.3231355 -515.47714 0 1055700 -515.47714 -515.47714 -0.14174217 1.0360301 0.81420172 -2.2754584 -515.47714 0 1055800 -515.47714 -515.47714 0.0070155164 -0.064012374 0.21388525 -0.12882633 -515.47714 0 1055900 -515.47714 -515.47714 -0.0002906239 -0.009384774 0.00089858654 0.0076143157 -515.47714 0 1056000 -515.47714 -515.47714 1.4422148e-06 -7.3889993e-05 2.6654029e-05 5.1562608e-05 -515.47714 0 1056022 -515.47714 -515.47714 -1.4679529e-05 -2.3649585e-05 9.7227027e-05 -0.00011761603 -515.47714 0 Loop time of 0.551341 on 1 procs for 614 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476268992 -515.47714219 -515.47714219 Force two-norm initial, final = 0.505059 1.25781e-07 Force max component initial, final = 0.484684 9.31691e-08 Final line search alpha, max atom move = 1 9.31691e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46249 | 0.46249 | 0.46249 | 0.0 | 83.88 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 4.78 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.11 Other | | 0.04547 | | | 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: 19510 ave 19510 max 19510 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 : 1056022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056022 -515.46641 -515.46641 138.53245 -46.572518 45.394202 416.77565 -515.46641 0 1056100 -515.46675 -515.46675 -8.3870096 -4.6991731 -57.186801 36.724945 -515.46675 0 1056200 -515.46676 -515.46676 -1.0970133 -1.833502 -0.77324263 -0.68429536 -515.46676 0 1056300 -515.46676 -515.46676 -0.21900612 -0.74162276 0.71785797 -0.63325355 -515.46676 0 1056400 -515.46676 -515.46676 0.026738441 -0.009130468 -0.20763297 0.29697876 -515.46676 0 1056500 -515.46676 -515.46676 0.013220583 0.022986126 0.018016496 -0.0013408736 -515.46676 0 1056511 -515.46676 -515.46676 -0.005443548 0.016213368 0.00054213375 -0.033086146 -515.46676 0 Loop time of 0.42257 on 1 procs for 489 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 = -515.46640975 -515.466757358 -515.466757358 Force two-norm initial, final = 0.339364 3.8631e-05 Force max component initial, final = 0.330225 2.62141e-05 Final line search alpha, max atom move = 1 2.62141e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35616 | 0.35616 | 0.35616 | 0.0 | 84.28 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 4.59 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 2.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.10 Other | | 0.0341 | | | 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 = 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 : 1056511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056511 -515.46702 -515.46702 117.1809 43.440857 12.947138 295.1547 -515.46702 0 1056600 -515.46715 -515.46715 -0.73484174 -0.82388248 -1.2571219 -0.12352085 -515.46715 0 1056700 -515.46715 -515.46715 0.28344807 0.33598222 0.2318229 0.28253909 -515.46715 0 1056800 -515.46715 -515.46715 0.31413873 0.37519443 0.18569533 0.38152642 -515.46715 0 1056900 -515.46715 -515.46715 0.0024383486 -0.012743665 -0.017307455 0.037366166 -515.46715 0 1057000 -515.46715 -515.46715 -5.2583001e-06 -3.201117e-06 -3.8274149e-05 2.5700366e-05 -515.46715 0 1057018 -515.46715 -515.46715 -8.1554339e-07 -6.1895679e-06 4.8338478e-06 -1.0909101e-06 -515.46715 0 Loop time of 0.432801 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 = -515.467016925 -515.467146147 -515.467146147 Force two-norm initial, final = 0.238147 4.6317e-08 Force max component initial, final = 0.233888 1.12989e-08 Final line search alpha, max atom move = 1 1.12989e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 86.12 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 2.84 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.80 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.03509 | | | 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: 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 = 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 : 1057018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057018 -515.47818 -515.47818 103.1885 133.50443 -14.501304 190.56238 -515.47818 0 1057100 -515.47824 -515.47824 1.1973925 -3.633797 -2.1952566 9.4212311 -515.47824 0 1057200 -515.47824 -515.47824 -0.0081519311 0.77920186 -0.56131808 -0.24233958 -515.47824 0 1057300 -515.47824 -515.47824 0.08041117 0.20860772 0.14090205 -0.10827626 -515.47824 0 1057344 -515.47824 -515.47824 0.024309972 0.019627873 0.06488727 -0.011585226 -515.47824 0 Loop time of 0.271937 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478182292 -515.478238989 -515.478238989 Force two-norm initial, final = 0.187079 7.31472e-05 Force max component initial, final = 0.15102 5.14284e-05 Final line search alpha, max atom move = 1 5.14284e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2331 | 0.2331 | 0.2331 | 0.0 | 85.72 Neigh | 0.009222 | 0.009222 | 0.009222 | 0.0 | 3.39 Comm | 0.0077016 | 0.0077016 | 0.0077016 | 0.0 | 2.83 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.10 Other | | 0.0216 | | | 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 = 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 : 1057344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057344 -515.49923 -515.49923 62.878386 172.41211 -41.204824 57.427871 -515.49923 0 1057400 -515.49934 -515.49934 -0.085833093 -0.072977148 -0.13272623 -0.051795905 -515.49934 0 1057500 -515.49934 -515.49934 -0.01047213 -4.0091363e-05 -0.034642926 0.0032666263 -515.49934 0 1057600 -515.49934 -515.49934 -0.010742074 -0.041241812 0.0062304007 0.0027851899 -515.49934 0 1057700 -515.49934 -515.49934 -9.9866894e-06 9.2687776e-05 0.00010762368 -0.00023027152 -515.49934 0 1057762 -515.49934 -515.49934 -4.5613583e-05 -8.3342035e-05 -9.0114404e-05 3.6615688e-05 -515.49934 0 Loop time of 0.337039 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499228734 -515.499341162 -515.499341162 Force two-norm initial, final = 0.15966 1.02631e-07 Force max component initial, final = 0.136645 7.14246e-08 Final line search alpha, max atom move = 1 7.14246e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29792 | 0.29792 | 0.29792 | 0.0 | 88.39 Neigh | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.45 Comm | 0.0092154 | 0.0092154 | 0.0092154 | 0.0 | 2.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.02796 | | | 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: 19510 ave 19510 max 19510 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057762 -515.5314 -515.5314 -97.056165 -39.23586 -74.93074 -177.0019 -515.5314 0 1057800 -515.53189 -515.53189 -1.922734 -1.8786682 -1.2912211 -2.5983127 -515.53189 0 1057900 -515.5319 -515.5319 0.071963567 0.036483515 -0.096551344 0.27595853 -515.5319 0 1058000 -515.5319 -515.5319 0.0010346419 0.013730663 -0.0052471313 -0.0053796059 -515.5319 0 1058075 -515.5319 -515.5319 -0.0036171582 -0.0044017133 -0.004289802 -0.0021599594 -515.5319 0 Loop time of 0.268932 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531401906 -515.531895611 -515.531895611 Force two-norm initial, final = 0.191285 5.17014e-06 Force max component initial, final = 0.140286 3.48839e-06 Final line search alpha, max atom move = 1 3.48839e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22651 | 0.22651 | 0.22651 | 0.0 | 84.22 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 4.67 Comm | 0.0079608 | 0.0079608 | 0.0079608 | 0.0 | 2.96 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.12 Other | | 0.02153 | | | 8.01 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 = 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 : 1058075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058075 -515.5768 -515.5768 -178.72458 -60.642212 -96.301949 -379.22959 -515.5768 0 1058100 -515.57774 -515.57774 -48.11677 -39.983535 -68.733117 -35.633659 -515.57774 0 1058200 -515.5778 -515.5778 1.0392781 1.581156 1.2500266 0.28665183 -515.5778 0 1058300 -515.5778 -515.5778 0.40898227 0.14354658 0.58688386 0.49651636 -515.5778 0 1058400 -515.5778 -515.5778 0.24056709 0.29240996 -0.019643123 0.44893442 -515.5778 0 1058464 -515.5778 -515.5778 -0.0091805841 -0.051530419 -0.022432693 0.046421359 -515.5778 0 Loop time of 0.355211 on 1 procs for 389 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.5768012 -515.577799775 -515.577799775 Force two-norm initial, final = 0.346212 6.87012e-05 Force max component initial, final = 0.300535 4.08315e-05 Final line search alpha, max atom move = 1 4.08315e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29222 | 0.29222 | 0.29222 | 0.0 | 82.27 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 6.56 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.02 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.11 Other | | 0.02851 | | | 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: 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 = 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 : 1058464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058464 -515.63206 -515.63206 -202.46714 40.186681 -116.17403 -531.41407 -515.63206 0 1058500 -515.63336 -515.63336 60.692747 87.593974 32.205342 62.278925 -515.63336 0 1058600 -515.63344 -515.63344 3.1245782 14.031988 -3.5093241 -1.1489291 -515.63344 0 1058700 -515.63344 -515.63344 -1.5024922 -1.9462589 -1.1098914 -1.4513263 -515.63344 0 1058800 -515.63344 -515.63344 -0.29082477 -0.47994535 -0.58911814 0.19658917 -515.63344 0 1058900 -515.63344 -515.63344 0.020858745 0.029586021 0.013020461 0.019969753 -515.63344 0 1058974 -515.63344 -515.63344 0.0001238577 8.6728017e-05 0.00023472405 5.0121024e-05 -515.63344 0 Loop time of 0.447198 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632056302 -515.63344215 -515.63344215 Force two-norm initial, final = 0.462068 3.39878e-07 Force max component initial, final = 0.42107 1.85954e-07 Final line search alpha, max atom move = 1 1.85954e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 82.55 Neigh | 0.02914 | 0.02914 | 0.02914 | 0.0 | 6.52 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 3.00 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03498 | | | 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: 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 = 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 : 1058974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058974 -515.69385 -515.69385 -283.60092 -21.645539 -157.25528 -671.90195 -515.69385 0 1059000 -515.69551 -515.69551 43.793472 40.030658 -12.831611 104.18137 -515.69551 0 1059100 -515.69568 -515.69568 8.4049813 9.4776331 6.1333768 9.6039341 -515.69568 0 1059200 -515.69568 -515.69568 -0.24408127 -0.22564941 -0.19937509 -0.3072193 -515.69568 0 1059300 -515.69568 -515.69568 0.0015550499 0.0020916152 -0.0020283501 0.0046018847 -515.69568 0 1059386 -515.69568 -515.69568 1.3929118e-05 3.1047698e-05 -0.00010392781 0.00011466746 -515.69568 0 Loop time of 0.359439 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693847207 -515.695678282 -515.695678282 Force two-norm initial, final = 0.575943 1.26772e-07 Force max component initial, final = 0.532288 9.08413e-08 Final line search alpha, max atom move = 1 9.08413e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29534 | 0.29534 | 0.29534 | 0.0 | 82.17 Neigh | 0.025105 | 0.025105 | 0.025105 | 0.0 | 6.98 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 3.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.10 Other | | 0.02774 | | | 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: 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 : 1059386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059386 -515.75791 -515.75791 -227.091 103.12734 -147.14118 -637.25917 -515.75791 0 1059400 -515.75918 -515.75918 -98.689064 -398.76047 43.838643 58.854632 -515.75918 0 1059500 -515.75946 -515.75946 2.7560681 3.0401993 0.69780603 4.5301991 -515.75946 0 1059600 -515.75946 -515.75946 -0.042233239 -0.021002551 -0.0082177652 -0.097479402 -515.75946 0 1059700 -515.75946 -515.75946 -0.034618944 -0.015084623 0.034124414 -0.12289662 -515.75946 0 1059783 -515.75946 -515.75946 -0.00044852141 -0.00029245806 9.8527391e-05 -0.0011516335 -515.75946 0 Loop time of 0.345662 on 1 procs for 397 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 = -515.757910643 -515.759464145 -515.759464145 Force two-norm initial, final = 0.549244 9.72416e-07 Force max component initial, final = 0.504723 9.12161e-07 Final line search alpha, max atom move = 1 9.12161e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28774 | 0.28774 | 0.28774 | 0.0 | 83.24 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 5.87 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 2.97 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.10 Other | | 0.02697 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059783 -515.81463 -515.81463 -94.752831 285.39278 -110.02612 -459.62516 -515.81463 0 1059800 -515.81533 -515.81533 50.068229 92.987494 119.52718 -62.309986 -515.81533 0 1059900 -515.81546 -515.81546 0.43089653 7.3581506 -9.0404159 2.9749549 -515.81546 0 1060000 -515.81546 -515.81546 -0.65310444 -2.2161109 -0.20880969 0.46560731 -515.81546 0 1060100 -515.81546 -515.81546 0.96427659 1.5727615 1.0406321 0.27943616 -515.81546 0 1060200 -515.81546 -515.81546 0.0079627981 0.0078640684 -0.011360815 0.027385141 -515.81546 0 1060300 -515.81546 -515.81546 8.705219e-05 9.1061002e-05 8.0439394e-05 8.9656173e-05 -515.81546 0 1060371 -515.81546 -515.81546 -5.2779801e-07 -1.0318968e-06 -8.2128303e-07 2.6978574e-07 -515.81546 0 Loop time of 0.502984 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814633347 -515.815462 -515.815462 Force two-norm initial, final = 0.452937 1.34409e-09 Force max component initial, final = 0.363961 8.16912e-10 Final line search alpha, max atom move = 1 8.16912e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42538 | 0.42538 | 0.42538 | 0.0 | 84.57 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 4.52 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 2.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.03974 | | | 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: 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 = 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 : 1060371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060371 -515.85396 -515.85396 -0.28262227 358.15259 -97.143343 -261.85712 -515.85396 0 1060400 -515.85421 -515.85421 -17.079458 -10.058176 -2.9553719 -38.224827 -515.85421 0 1060500 -515.85424 -515.85424 1.0636209 3.8708464 0.40529956 -1.0852834 -515.85424 0 1060600 -515.85424 -515.85424 0.8691783 1.6947261 0.97423377 -0.06142498 -515.85424 0 1060700 -515.85424 -515.85424 0.33709366 0.75048552 0.47182434 -0.21102888 -515.85424 0 1060800 -515.85424 -515.85424 -0.0041425896 0.0035662411 0.031206734 -0.047200744 -515.85424 0 1060875 -515.85424 -515.85424 -0.00045691206 -0.00037372101 0.0021975048 -0.0031945199 -515.85424 0 Loop time of 0.429992 on 1 procs for 504 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 = -515.853957377 -515.854236027 -515.854236027 Force two-norm initial, final = 0.365251 3.45246e-06 Force max component initial, final = 0.28358 2.52963e-06 Final line search alpha, max atom move = 1 2.52963e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37042 | 0.37042 | 0.37042 | 0.0 | 86.15 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 2.79 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 2.84 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.11 Other | | 0.03484 | | | 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: 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 = 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 : 1060875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060875 -515.86837 -515.86837 -28.38722 253.85629 -146.04124 -192.97671 -515.86837 0 1060900 -515.86844 -515.86844 -25.083851 -27.976386 -10.375918 -36.899247 -515.86844 0 1061000 -515.86845 -515.86845 -0.9875171 -1.6993929 -0.79299074 -0.47016769 -515.86845 0 1061100 -515.86846 -515.86846 -0.28530765 0.086066105 -0.56899519 -0.37299387 -515.86846 0 1061200 -515.86846 -515.86846 -0.33555297 -0.36201275 -0.55425719 -0.090388983 -515.86846 0 1061300 -515.86846 -515.86846 -0.0034922541 0.0068409568 -0.00053478766 -0.016782931 -515.86846 0 1061400 -515.86846 -515.86846 -0.0015021692 0.00074265673 -0.0071663914 0.0019172271 -515.86846 0 1061500 -515.86846 -515.86846 -3.9967297e-05 -0.00032497582 4.5363016e-05 0.00015971092 -515.86846 0 1061519 -515.86846 -515.86846 0.00029722348 0.00045859296 -0.00059719858 0.0010302761 -515.86846 0 Loop time of 0.533957 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868369251 -515.86845541 -515.86845541 Force two-norm initial, final = 0.278412 1.03969e-06 Force max component initial, final = 0.200994 8.15779e-07 Final line search alpha, max atom move = 1 8.15779e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46667 | 0.46667 | 0.46667 | 0.0 | 87.40 Neigh | 0.0083878 | 0.0083878 | 0.0083878 | 0.0 | 1.57 Comm | 0.01468 | 0.01468 | 0.01468 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.04356 | | | 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: 19518 ave 19518 max 19518 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 : 1061519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061519 -515.85289 -515.85289 -60.262744 97.240381 -186.97653 -91.052088 -515.85289 0 1061600 -515.85296 -515.85296 -0.62843029 -0.46332517 -0.45444631 -0.96751938 -515.85296 0 1061700 -515.85296 -515.85296 0.023670076 -0.25595812 0.34896311 -0.02199476 -515.85296 0 1061766 -515.85296 -515.85296 0.0019112045 0.0035749543 -0.0098787906 0.01203745 -515.85296 0 Loop time of 0.200711 on 1 procs for 247 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852893159 -515.852961196 -515.852961196 Force two-norm initial, final = 0.18738 1.26703e-05 Force max component initial, final = 0.148036 9.53037e-06 Final line search alpha, max atom move = 1 9.53037e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17679 | 0.17679 | 0.17679 | 0.0 | 88.08 Neigh | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.77 Comm | 0.0054686 | 0.0054686 | 0.0054686 | 0.0 | 2.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.11 Other | | 0.01665 | | | 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061766 -515.80592 -515.80592 11.072443 16.959916 -144.78132 161.03873 -515.80592 0 1061800 -515.80642 -515.80642 -40.201059 -33.553602 -43.136576 -43.912999 -515.80642 0 1061900 -515.80644 -515.80644 1.617073 -0.62668376 2.0872819 3.390621 -515.80644 0 1062000 -515.80644 -515.80644 1.898413 2.0123945 1.7054992 1.9773452 -515.80644 0 1062100 -515.80644 -515.80644 -0.0048746387 0.0080670344 0.0010529264 -0.023743877 -515.80644 0 1062200 -515.80644 -515.80644 -7.7888657e-06 4.2672296e-05 4.3852185e-05 -0.00010989108 -515.80644 0 1062253 -515.80644 -515.80644 0.00017694525 -1.8033526e-05 0.00027973305 0.00026913624 -515.80644 0 Loop time of 0.408832 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805920926 -515.806443282 -515.806443282 Force two-norm initial, final = 0.20861 3.08802e-07 Force max component initial, final = 0.127495 2.21489e-07 Final line search alpha, max atom move = 1 2.21489e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34937 | 0.34937 | 0.34937 | 0.0 | 85.45 Neigh | 0.014566 | 0.014566 | 0.014566 | 0.0 | 3.56 Comm | 0.011664 | 0.011664 | 0.011664 | 0.0 | 2.85 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03273 | | | 8.01 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: 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 : 1062253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062253 -515.73057 -515.73057 124.51718 -22.66747 -72.883111 469.10211 -515.73057 0 1062300 -515.73217 -515.73217 -42.089138 4.1664928 -112.5649 -17.86901 -515.73217 0 1062400 -515.73222 -515.73222 1.2577387 5.5441948 -4.0572607 2.286282 -515.73222 0 1062500 -515.73222 -515.73222 -0.28811203 -0.21101319 -0.27772116 -0.37560175 -515.73222 0 1062600 -515.73222 -515.73222 -0.13837709 -0.08033023 -0.20614391 -0.12865713 -515.73222 0 1062700 -515.73222 -515.73222 -0.0043765693 -0.029004571 0.041848345 -0.025973483 -515.73222 0 1062713 -515.73222 -515.73222 0.0005149814 0.00013456538 -0.00080025345 0.0022106323 -515.73222 0 Loop time of 0.404173 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730569369 -515.732221616 -515.732221616 Force two-norm initial, final = 0.423156 4.58918e-06 Force max component initial, final = 0.371412 1.75014e-06 Final line search alpha, max atom move = 1 1.75014e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 83.14 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 6.03 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 2.93 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.10 Other | | 0.03144 | | | 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: 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 = 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 : 1062713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062713 -515.63427 -515.63427 251.00307 -10.730696 12.632467 751.10745 -515.63427 0 1062800 -515.63736 -515.63736 18.672896 59.008172 39.667457 -42.656942 -515.63736 0 1062900 -515.63736 -515.63736 -0.10395074 -1.5791944 1.1409162 0.12642596 -515.63736 0 1063000 -515.63737 -515.63737 0.35134543 1.365551 -1.8378853 1.5263706 -515.63737 0 1063079 -515.63737 -515.63737 -0.047902588 -0.13398651 -0.0046640509 -0.0050571995 -515.63737 0 Loop time of 0.31998 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634267978 -515.637365169 -515.637365169 Force two-norm initial, final = 0.648716 0.000120366 Force max component initial, final = 0.594779 0.000106134 Final line search alpha, max atom move = 1 0.000106134 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26448 | 0.26448 | 0.26448 | 0.0 | 82.65 Neigh | 0.021255 | 0.021255 | 0.021255 | 0.0 | 6.64 Comm | 0.0094485 | 0.0094485 | 0.0094485 | 0.0 | 2.95 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.11 Other | | 0.02439 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1063079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063079 -515.52674 -515.52674 341.82283 13.807844 72.050778 939.60988 -515.52674 0 1063100 -515.53055 -515.53055 43.932106 44.219705 47.131205 40.445407 -515.53055 0 1063200 -515.53108 -515.53108 -4.0161817 2.2221602 -5.7769871 -8.4937183 -515.53108 0 1063300 -515.53108 -515.53108 -0.46034666 -0.68977511 1.9638504 -2.6551153 -515.53108 0 1063400 -515.53108 -515.53108 1.607788 0.72233906 2.6590581 1.4419668 -515.53108 0 1063500 -515.53108 -515.53108 -0.23295538 -0.2893931 -0.19288862 -0.21658442 -515.53108 0 1063572 -515.53108 -515.53108 0.0055775813 0.0098148436 0.0070801265 -0.00016222636 -515.53108 0 Loop time of 0.424049 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.526738826 -515.531082735 -515.531082735 Force two-norm initial, final = 0.805673 1.00278e-05 Force max component initial, final = 0.744229 7.77696e-06 Final line search alpha, max atom move = 1 7.77696e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35753 | 0.35753 | 0.35753 | 0.0 | 84.31 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 4.83 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 2.89 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.03317 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1063572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063572 -515.41654 -515.41654 350.58801 -52.589683 83.471963 1020.8817 -515.41654 0 1063600 -515.42088 -515.42088 -37.000173 -13.633914 11.486104 -108.85271 -515.42088 0 1063700 -515.42134 -515.42134 -6.6185555 -45.73994 43.616036 -17.731763 -515.42134 0 1063800 -515.42134 -515.42134 1.679723 5.1133763 -1.1854777 1.1112705 -515.42134 0 1063900 -515.42134 -515.42134 0.19406532 -0.06877922 0.548434 0.10254117 -515.42134 0 1063912 -515.42134 -515.42134 0.033021462 0.064667418 -0.0093460142 0.043742981 -515.42134 0 Loop time of 0.310003 on 1 procs for 340 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 = -515.416538653 -515.421342667 -515.421342667 Force two-norm initial, final = 0.871758 8.49252e-05 Force max component initial, final = 0.808858 5.12585e-05 Final line search alpha, max atom move = 1 5.12585e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24547 | 0.24547 | 0.24547 | 0.0 | 79.18 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 10.00 Comm | 0.0097885 | 0.0097885 | 0.0097885 | 0.0 | 3.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.10 Other | | 0.02337 | | | 7.54 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 = 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 : 1063912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063912 -515.30692 -515.30692 269.84259 -232.07665 42.649889 998.95453 -515.30692 0 1064000 -515.31133 -515.31133 3.7482765 2.7557244 -5.7768706 14.265976 -515.31133 0 1064100 -515.31136 -515.31136 -2.5565024 -0.23389928 -7.1680405 -0.26756728 -515.31136 0 1064200 -515.31136 -515.31136 -1.4582489 -2.0837684 1.336051 -3.6270292 -515.31136 0 1064300 -515.31136 -515.31136 -0.070890022 -0.10958644 -0.031587398 -0.071496224 -515.31136 0 1064400 -515.31136 -515.31136 -0.20911034 -0.38811455 -0.0053579695 -0.23385851 -515.31136 0 1064424 -515.31136 -515.31136 -0.028172275 -0.025154343 -0.040191543 -0.019170939 -515.31136 0 Loop time of 0.446166 on 1 procs for 512 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 = -515.306915418 -515.31135957 -515.31135957 Force two-norm initial, final = 0.866671 5.13723e-05 Force max component initial, final = 0.791747 3.18632e-05 Final line search alpha, max atom move = 1 3.18632e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36647 | 0.36647 | 0.36647 | 0.0 | 82.14 Neigh | 0.031114 | 0.031114 | 0.031114 | 0.0 | 6.97 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.03454 | | | 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: 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 = 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 : 1064424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064424 -515.20092 -515.20092 290.70272 -185.50432 56.995938 1000.6165 -515.20092 0 1064500 -515.20512 -515.20512 23.88322 65.513003 -26.728804 32.865461 -515.20512 0 1064600 -515.20523 -515.20523 3.3834206 2.6197834 3.3638951 4.1665832 -515.20523 0 1064700 -515.20523 -515.20523 -0.64746013 -0.71276684 -3.7072649 2.4776514 -515.20523 0 1064800 -515.20523 -515.20523 -1.546022 -1.9734515 -2.0783831 -0.58623146 -515.20523 0 1064900 -515.20524 -515.20524 0.19159054 0.2747198 0.16135666 0.13869517 -515.20524 0 1065000 -515.20524 -515.20524 0.00017432208 -0.0040020091 -0.00073180792 0.0052567833 -515.20524 0 1065036 -515.20524 -515.20524 7.5110434e-05 0.0021778794 -0.0015537547 -0.00039879337 -515.20524 0 Loop time of 0.576847 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20091776 -515.205235043 -515.205235043 Force two-norm initial, final = 0.857664 3.29407e-06 Force max component initial, final = 0.793295 1.72738e-06 Final line search alpha, max atom move = 1 1.72738e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47115 | 0.47115 | 0.47115 | 0.0 | 81.68 Neigh | 0.041193 | 0.041193 | 0.041193 | 0.0 | 7.14 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 3.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04624 | | | 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 = 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 : 1065036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065036 -515.10533 -515.10533 340.45622 -39.865405 77.792403 983.44166 -515.10533 0 1065100 -515.10927 -515.10927 -23.653014 -44.042345 14.881061 -41.797757 -515.10927 0 1065200 -515.10941 -515.10941 0.51062179 -1.3091345 -0.60424538 3.4452452 -515.10941 0 1065300 -515.10941 -515.10941 0.21684448 0.12683795 0.19279728 0.33089821 -515.10941 0 1065400 -515.10941 -515.10941 0.26459955 -0.16121177 0.44108799 0.51392244 -515.10941 0 1065500 -515.10941 -515.10941 -0.0027576831 0.027581535 0.0013611056 -0.037215689 -515.10941 0 1065600 -515.10941 -515.10941 0.00057846364 0.00067214686 0.00051068855 0.00055255552 -515.10941 0 1065609 -515.10941 -515.10941 -0.00066871082 0.0024135454 0.00036745429 -0.0047871321 -515.10941 0 Loop time of 0.559065 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 = -515.10533097 -515.109414179 -515.109414179 Force two-norm initial, final = 0.82826 4.27091e-06 Force max component initial, final = 0.77993 3.79635e-06 Final line search alpha, max atom move = 1 3.79635e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46081 | 0.46081 | 0.46081 | 0.0 | 82.43 Neigh | 0.034255 | 0.034255 | 0.034255 | 0.0 | 6.13 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 3.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.04629 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1065609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065609 -515.02649 -515.02649 401.40539 163.8406 93.501175 946.87441 -515.02649 0 1065700 -515.0302 -515.0302 -22.610841 4.012637 -38.146392 -33.698768 -515.0302 0 1065800 -515.03025 -515.03025 -0.29876879 -0.93337338 -3.7309464 3.7680134 -515.03025 0 1065900 -515.03025 -515.03025 0.20005896 -1.5232175 0.57873474 1.5446596 -515.03025 0 1066000 -515.03025 -515.03025 -0.19914299 -0.77372745 0.16327876 0.013019732 -515.03025 0 1066100 -515.03025 -515.03025 -0.0026720713 -0.2498823 0.075311192 0.1665549 -515.03025 0 1066200 -515.03025 -515.03025 -0.013514894 -0.031010088 0.012094486 -0.021629078 -515.03025 0 1066300 -515.03025 -515.03025 0.0083692936 -0.016928135 0.016056193 0.025979822 -515.03025 0 1066400 -515.03025 -515.03025 -0.00020463989 0.00011483271 0.00042064253 -0.0011493949 -515.03025 0 1066448 -515.03025 -515.03025 -5.5444482e-07 1.2531217e-06 4.4965904e-07 -3.3661151e-06 -515.03025 0 Loop time of 0.723814 on 1 procs for 839 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 = -515.02648835 -515.030246688 -515.030246688 Force two-norm initial, final = 0.804533 3.33336e-09 Force max component initial, final = 0.751209 2.6706e-09 Final line search alpha, max atom move = 1 2.6706e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61246 | 0.61246 | 0.61246 | 0.0 | 84.61 Neigh | 0.03133 | 0.03133 | 0.03133 | 0.0 | 4.33 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 2.89 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.05822 | | | 8.04 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 = 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 : 1066448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066448 -514.96954 -514.96954 401.93224 275.39667 80.784937 849.6151 -514.96954 0 1066500 -514.97234 -514.97234 9.2371231 23.43266 -2.3745117 6.6532206 -514.97234 0 1066600 -514.97254 -514.97254 -18.230448 -6.4301363 -28.201292 -20.059914 -514.97254 0 1066700 -514.97254 -514.97254 0.0014150188 0.7042595 0.32081224 -1.0208267 -514.97254 0 1066800 -514.97254 -514.97254 -0.053745472 -0.061006947 -0.0058901887 -0.094339279 -514.97254 0 1066900 -514.97254 -514.97254 0.002393596 -0.0024439428 0.0060035404 0.0036211905 -514.97254 0 1066914 -514.97254 -514.97254 0.0099999978 0.0098162032 0.011839257 0.0083445332 -514.97254 0 Loop time of 0.423669 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969539345 -514.972544644 -514.972544644 Force two-norm initial, final = 0.740859 1.40544e-05 Force max component initial, final = 0.67434 9.40139e-06 Final line search alpha, max atom move = 1 9.40139e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34868 | 0.34868 | 0.34868 | 0.0 | 82.30 Neigh | 0.028691 | 0.028691 | 0.028691 | 0.0 | 6.77 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 3.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.10 Other | | 0.03304 | | | 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: 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 = 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 : 1066914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066914 -514.93354 -514.93354 229.69833 31.827251 37.010132 620.25761 -514.93354 0 1067000 -514.93502 -514.93502 37.393979 61.656439 26.308948 24.21655 -514.93502 0 1067100 -514.93504 -514.93504 0.70394633 1.0277599 0.82808741 0.25599172 -514.93504 0 1067200 -514.93504 -514.93504 0.15747367 0.22604759 -0.24347235 0.48984576 -514.93504 0 1067300 -514.93504 -514.93504 -0.60383863 -1.6826803 0.3485039 -0.47733949 -514.93504 0 1067400 -514.93504 -514.93504 0.00084286653 0.010776889 0.037522229 -0.045770518 -514.93504 0 1067428 -514.93504 -514.93504 0.00023308988 -0.00061732754 -0.00050494302 0.0018215402 -514.93504 0 Loop time of 0.511902 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933536418 -514.935038851 -514.935038851 Force two-norm initial, final = 0.511715 3.34449e-06 Force max component initial, final = 0.492518 1.44637e-06 Final line search alpha, max atom move = 1 1.44637e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42335 | 0.42335 | 0.42335 | 0.0 | 82.70 Neigh | 0.03029 | 0.03029 | 0.03029 | 0.0 | 5.92 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 2.96 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04247 | | | 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: 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 = 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 : 1067428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067428 -514.91321 -514.91321 128.02953 -53.003453 2.5830814 434.50897 -514.91321 0 1067500 -514.91384 -514.91384 21.471274 12.768506 24.608255 27.03706 -514.91384 0 1067600 -514.91385 -514.91385 -0.2093747 -0.71795349 0.35759704 -0.26776765 -514.91385 0 1067700 -514.91385 -514.91385 -0.43943997 -0.78339836 -0.28904335 -0.24587818 -514.91385 0 1067800 -514.91385 -514.91385 -0.0080453465 -0.012011398 -0.011130325 -0.00099431608 -514.91385 0 1067900 -514.91385 -514.91385 -0.0057623928 -0.011259005 -0.006630398 0.00060222435 -514.91385 0 1067972 -514.91385 -514.91385 0.00019977441 0.00020467607 0.00020643699 0.00018821017 -514.91385 0 Loop time of 0.523356 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913213202 -514.913854194 -514.913854194 Force two-norm initial, final = 0.356016 3.42959e-07 Force max component initial, final = 0.345127 1.64005e-07 Final line search alpha, max atom move = 1 1.64005e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43745 | 0.43745 | 0.43745 | 0.0 | 83.59 Neigh | 0.02653 | 0.02653 | 0.02653 | 0.0 | 5.07 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.96 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04328 | | | 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: 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 : 1067972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067972 -514.90881 -514.90881 91.421693 11.248995 -4.2489776 267.26506 -514.90881 0 1068000 -514.90896 -514.90896 17.968807 7.6817258 31.031016 15.193681 -514.90896 0 1068100 -514.909 -514.909 1.0003651 1.0044548 1.1688842 0.82775623 -514.909 0 1068200 -514.909 -514.909 -0.37784871 -0.6676509 -0.53030918 0.064413947 -514.909 0 1068300 -514.909 -514.909 0.36707868 0.3437345 0.29528204 0.4622195 -514.909 0 1068400 -514.909 -514.909 -0.00017743357 0.0006863305 -0.001122148 -9.6483158e-05 -514.909 0 1068482 -514.909 -514.909 -6.2971921e-05 -5.8930164e-05 -6.7885648e-05 -6.2099951e-05 -514.909 0 Loop time of 0.468999 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.908813982 -514.908995253 -514.908995253 Force two-norm initial, final = 0.215146 1.22236e-07 Force max component initial, final = 0.212328 5.39388e-08 Final line search alpha, max atom move = 1 5.39388e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40439 | 0.40439 | 0.40439 | 0.0 | 86.22 Neigh | 0.010484 | 0.010484 | 0.010484 | 0.0 | 2.24 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.91 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.10 Other | | 0.03991 | | | 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: 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 = 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 : 1068482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068482 -514.92013 -514.92013 37.638771 71.22097 -4.4540292 46.149373 -514.92013 0 1068500 -514.92014 -514.92014 1.5997642 5.3609894 -2.9362733 2.3745764 -514.92014 0 1068600 -514.92014 -514.92014 0.47720569 0.64834602 0.34643422 0.43683683 -514.92014 0 1068700 -514.92014 -514.92014 -0.15291114 0.25103018 -0.34361707 -0.36614652 -514.92014 0 1068800 -514.92014 -514.92014 -0.066134282 -0.2130652 -0.068665273 0.083327631 -514.92014 0 1068876 -514.92014 -514.92014 -0.0087490967 -0.0081366121 -0.010468603 -0.0076420747 -514.92014 0 Loop time of 0.355912 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.920126183 -514.92013705 -514.92013705 Force two-norm initial, final = 0.0697848 1.32038e-05 Force max component initial, final = 0.056588 8.31802e-06 Final line search alpha, max atom move = 1 8.31802e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31203 | 0.31203 | 0.31203 | 0.0 | 87.67 Neigh | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 0.62 Comm | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 2.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.11 Other | | 0.03138 | | | 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 = 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 : 1068876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068876 -514.94587 -514.94587 -51.720098 104.94675 -29.37216 -230.73488 -514.94587 0 1068900 -514.94612 -514.94612 -44.242286 -50.112298 -7.3714567 -75.243105 -514.94612 0 1069000 -514.94616 -514.94616 0.67999528 0.14481566 1.7702045 0.12496565 -514.94616 0 1069100 -514.94616 -514.94616 0.042371178 0.078975532 0.011718825 0.036419176 -514.94616 0 1069114 -514.94616 -514.94616 -0.0034181829 0.048588125 -0.042953064 -0.01588961 -514.94616 0 Loop time of 0.236203 on 1 procs for 238 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 = -514.945870547 -514.946157488 -514.946157488 Force two-norm initial, final = 0.213073 7.23154e-05 Force max component initial, final = 0.183332 3.86006e-05 Final line search alpha, max atom move = 1 3.86006e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19591 | 0.19591 | 0.19591 | 0.0 | 82.94 Neigh | 0.012674 | 0.012674 | 0.012674 | 0.0 | 5.37 Comm | 0.0069916 | 0.0069916 | 0.0069916 | 0.0 | 2.96 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.09 Other | | 0.02035 | | | 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 = 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 : 1069114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069114 -514.98506 -514.98506 -220.62555 -12.842958 -85.981835 -563.05185 -514.98506 0 1069200 -514.9863 -514.9863 14.932105 5.6679001 31.513902 7.6145136 -514.9863 0 1069300 -514.98632 -514.98632 -3.2236565 -4.2821552 -7.9905545 2.6017402 -514.98632 0 1069400 -514.98632 -514.98632 -0.42191929 0.71698305 -0.54442694 -1.438314 -514.98632 0 1069471 -514.98632 -514.98632 -0.0050168682 0.13465978 -0.038255044 -0.11145534 -514.98632 0 Loop time of 0.370528 on 1 procs for 357 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 = -514.985060883 -514.986321836 -514.986321836 Force two-norm initial, final = 0.470497 0.000153715 Force max component initial, final = 0.447335 0.000106956 Final line search alpha, max atom move = 1 0.000106956 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29076 | 0.29076 | 0.29076 | 0.0 | 78.47 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 9.20 Comm | 0.011416 | 0.011416 | 0.011416 | 0.0 | 3.08 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.10 Other | | 0.03384 | | | 9.13 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: 19494 ave 19494 max 19494 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 = 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 : 1069471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069471 -515.0416 -515.0416 -440.86031 -288.5187 -126.93473 -907.12751 -515.0416 0 1069500 -515.04434 -515.04434 -6.2683096 7.1961049 6.2599091 -32.260943 -515.04434 0 1069600 -515.04475 -515.04475 -16.00223 -12.336319 -32.307348 -3.3630245 -515.04475 0 1069700 -515.04477 -515.04477 -3.1336135 -2.7304725 -2.3613752 -4.3089927 -515.04477 0 1069800 -515.04477 -515.04477 0.17185112 0.18208881 0.22412602 0.10933854 -515.04477 0 1069900 -515.04477 -515.04477 -2.5004373e-06 -2.5187951e-06 -2.2366158e-06 -2.745901e-06 -515.04477 0 1070000 -515.04477 -515.04477 -1.6515278e-07 -1.1003535e-06 6.0147342e-07 3.4217383e-09 -515.04477 0 1070046 -515.04477 -515.04477 -4.677474e-09 -1.3958937e-08 1.4610016e-08 -1.4683501e-08 -515.04477 0 Loop time of 0.564048 on 1 procs for 575 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 = -515.041602283 -515.044770542 -515.044770542 Force two-norm initial, final = 0.788929 2.86707e-11 Force max component initial, final = 0.720515 1.16622e-11 Final line search alpha, max atom move = 1 1.16622e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46638 | 0.46638 | 0.46638 | 0.0 | 82.68 Neigh | 0.031456 | 0.031456 | 0.031456 | 0.0 | 5.58 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 3.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.04823 | | | 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 = 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 : 1070046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070046 -515.11913 -515.11913 -470.65662 -213.0968 -121.01563 -1077.8574 -515.11913 0 1070100 -515.12337 -515.12337 -208.08031 -343.0007 -251.46839 -29.77184 -515.12337 0 1070200 -515.12358 -515.12358 6.0866319 3.9674263 8.0768297 6.2156397 -515.12358 0 1070300 -515.12358 -515.12358 0.10995703 -0.052581703 -0.3610998 0.74355259 -515.12358 0 1070400 -515.12358 -515.12358 -0.0040345725 -0.0035467661 -0.0040513992 -0.0045055522 -515.12358 0 1070500 -515.12358 -515.12358 -1.1291407e-05 -0.00092829518 -0.00023013639 0.0011245573 -515.12358 0 1070600 -515.12358 -515.12358 -2.8953172e-07 -3.5809658e-07 -2.223029e-07 -2.8819568e-07 -515.12358 0 1070673 -515.12358 -515.12358 2.7262799e-08 1.6959756e-08 3.600221e-08 2.882643e-08 -515.12358 0 Loop time of 0.602822 on 1 procs for 627 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 = -515.119133452 -515.123582271 -515.123582271 Force two-norm initial, final = 0.91022 3.91945e-11 Force max component initial, final = 0.855741 2.85689e-11 Final line search alpha, max atom move = 1 2.85689e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 83.13 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 5.01 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 3.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05056 | | | 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 = 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 : 1070673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070673 -515.21371 -515.21371 -425.85346 -21.522767 -100.24679 -1155.7908 -515.21371 0 1070700 -515.21811 -515.21811 83.753313 85.638688 31.448191 134.17306 -515.21811 0 1070800 -515.21881 -515.21881 0.7059254 1.0873038 -5.2987352 6.3292076 -515.21881 0 1070900 -515.21882 -515.21882 -0.026260056 -0.99556034 3.0912618 -2.1744816 -515.21882 0 1071000 -515.21882 -515.21882 1.563161 0.82310002 2.9349778 0.93140522 -515.21882 0 1071100 -515.21882 -515.21882 0.064619958 0.11379117 0.057750433 0.02231827 -515.21882 0 1071200 -515.21882 -515.21882 0.15690457 0.16418842 0.11374865 0.19277665 -515.21882 0 1071261 -515.21882 -515.21882 0.020934336 0.030659372 0.0063818128 0.025761822 -515.21882 0 Loop time of 0.579345 on 1 procs for 588 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 = -515.213712199 -515.218818695 -515.218818695 Force two-norm initial, final = 0.958148 3.50591e-05 Force max component initial, final = 0.917166 2.43165e-05 Final line search alpha, max atom move = 1 2.43165e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46644 | 0.46644 | 0.46644 | 0.0 | 80.51 Neigh | 0.04729 | 0.04729 | 0.04729 | 0.0 | 8.16 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.04683 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1071261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071261 -515.31907 -515.31907 -384.49653 118.47662 -76.729667 -1195.2365 -515.31907 0 1071300 -515.32412 -515.32412 -42.505071 -168.43005 124.41468 -83.499846 -515.32412 0 1071400 -515.32453 -515.32453 4.4310689 2.9988132 9.4396838 0.85470963 -515.32453 0 1071500 -515.32453 -515.32453 1.4503165 -2.5689289 2.1916434 4.7282349 -515.32453 0 1071600 -515.32453 -515.32453 0.4309981 0.27081836 1.2670265 -0.24485055 -515.32453 0 1071700 -515.32453 -515.32453 -0.01263143 -0.015818387 0.014044691 -0.036120594 -515.32453 0 1071800 -515.32453 -515.32453 0.00063596992 0.0060852153 -0.0060909887 0.0019136831 -515.32453 0 1071836 -515.32453 -515.32453 -0.00057600017 0.00018472145 -0.00097051122 -0.00094221074 -515.32453 0 Loop time of 0.506851 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3190652 -515.324532262 -515.324532262 Force two-norm initial, final = 0.995529 1.14872e-06 Force max component initial, final = 0.948033 7.6949e-07 Final line search alpha, max atom move = 1 7.6949e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41663 | 0.41663 | 0.41663 | 0.0 | 82.20 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 6.80 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.03 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.03977 | | | 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: 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 = 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 : 1071836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071836 -515.4287 -515.4287 -366.99763 164.84296 -58.066453 -1207.7694 -515.4287 0 1071900 -515.43413 -515.43413 -105.44169 -15.673164 -188.02459 -112.62733 -515.43413 0 1072000 -515.43432 -515.43432 -0.63425628 -2.4389149 2.2864185 -1.7502725 -515.43432 0 1072100 -515.43432 -515.43432 0.43858857 0.29857616 0.76797516 0.24921439 -515.43432 0 1072200 -515.43432 -515.43432 0.078705848 0.12768208 0.0016396146 0.10679585 -515.43432 0 1072300 -515.43432 -515.43432 0.00019967528 -0.0021285149 -0.0022883171 0.0050158578 -515.43432 0 1072370 -515.43432 -515.43432 -1.1538167e-05 -0.00019282982 -0.00010608218 0.0002642975 -515.43432 0 Loop time of 0.515885 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.428697812 -515.434321699 -515.434321699 Force two-norm initial, final = 1.01138 2.74418e-07 Force max component initial, final = 0.957577 2.09576e-07 Final line search alpha, max atom move = 1 2.09576e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41663 | 0.41663 | 0.41663 | 0.0 | 80.76 Neigh | 0.039999 | 0.039999 | 0.039999 | 0.0 | 7.75 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 3.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.11 Other | | 0.04223 | | | 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: 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 = 101 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072370 -515.5383 -515.5383 -455.36595 -20.717539 -96.338547 -1249.0418 -515.5383 0 1072400 -515.54397 -515.54397 -260.86771 -294.99834 -277.88862 -209.71616 -515.54397 0 1072500 -515.5444 -515.5444 3.5367186 5.8908035 9.9757077 -5.2563556 -515.5444 0 1072600 -515.54441 -515.54441 -1.0232057 -0.54459432 -1.6365214 -0.88850127 -515.54441 0 1072700 -515.54441 -515.54441 -0.23252372 0.17512232 -0.97090903 0.098215547 -515.54441 0 1072800 -515.54441 -515.54441 0.013712953 0.045214676 0.0013147455 -0.0053905612 -515.54441 0 1072811 -515.54441 -515.54441 -0.019987906 -0.058669558 -0.02922265 0.02792849 -515.54441 0 Loop time of 0.40783 on 1 procs for 441 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 = -515.53830026 -515.544408688 -515.544408688 Force two-norm initial, final = 1.04119 8.07862e-05 Force max component initial, final = 0.989917 4.64726e-05 Final line search alpha, max atom move = 1 4.64726e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32355 | 0.32355 | 0.32355 | 0.0 | 79.33 Neigh | 0.039435 | 0.039435 | 0.039435 | 0.0 | 9.67 Comm | 0.012853 | 0.012853 | 0.012853 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.10 Other | | 0.03149 | | | 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: 19510 ave 19510 max 19510 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 : 1072811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072811 -515.64623 -515.64623 -534.85421 -139.48231 -82.851072 -1382.2292 -515.64623 0 1072900 -515.65318 -515.65318 -22.704296 32.286048 -57.655562 -42.743374 -515.65318 0 1073000 -515.65328 -515.65328 -1.6378052 -4.1547051 -1.7950944 1.0363839 -515.65328 0 1073100 -515.65329 -515.65329 -1.2695325 -1.1201243 -0.33386878 -2.3546044 -515.65329 0 1073200 -515.65329 -515.65329 0.15217113 0.86318138 0.33935886 -0.74602685 -515.65329 0 1073300 -515.65329 -515.65329 0.040546026 0.078965081 -0.037561136 0.080234134 -515.65329 0 1073400 -515.65329 -515.65329 0.00054293621 -0.0028912583 0.010517161 -0.005997094 -515.65329 0 1073500 -515.65329 -515.65329 -0.0096835041 -0.0067868068 -0.015921726 -0.0063419792 -515.65329 0 Loop time of 0.60133 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646225957 -515.653289315 -515.653289315 Force two-norm initial, final = 1.14745 1.50322e-05 Force max component initial, final = 1.095 1.26064e-05 Final line search alpha, max atom move = 1 1.26064e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49004 | 0.49004 | 0.49004 | 0.0 | 81.49 Neigh | 0.044924 | 0.044924 | 0.044924 | 0.0 | 7.47 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 3.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.04704 | | | 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: 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 = 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 : 1073500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073500 -515.74958 -515.74958 -541.83735 -151.0006 -10.494925 -1464.0165 -515.74958 0 1073600 -515.75641 -515.75641 -5.4417232 39.900103 -47.607319 -8.6179534 -515.75641 0 1073700 -515.7565 -515.7565 -7.1217327 -13.947035 -5.9620562 -1.4561069 -515.7565 0 1073800 -515.7565 -515.7565 -0.27794044 0.038935589 0.05751819 -0.93027509 -515.7565 0 1073900 -515.7565 -515.7565 0.0093463783 0.034777829 0.001240094 -0.0079787878 -515.7565 0 1074000 -515.7565 -515.7565 0.00044542096 0.00083094393 0.00066375906 -0.00015844011 -515.7565 0 1074009 -515.7565 -515.7565 -2.8090739e-06 -1.6082175e-05 1.5233921e-05 -7.5789678e-06 -515.7565 0 Loop time of 0.45436 on 1 procs for 509 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 = -515.749580476 -515.756502757 -515.756502757 Force two-norm initial, final = 1.20297 7.01891e-08 Force max component initial, final = 1.15919 1.42014e-08 Final line search alpha, max atom move = 1 1.42014e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3599 | 0.3599 | 0.3599 | 0.0 | 79.21 Neigh | 0.044012 | 0.044012 | 0.044012 | 0.0 | 9.69 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 3.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.03528 | | | 7.77 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: 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 = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074009 -515.83818 -515.83818 -430.35874 -143.0213 71.269688 -1219.3246 -515.83818 0 1074100 -515.84227 -515.84227 -29.771063 -6.2227876 -26.068411 -57.021989 -515.84227 0 1074200 -515.8423 -515.8423 1.3188614 1.6454547 1.7405872 0.57054241 -515.8423 0 1074300 -515.8423 -515.8423 0.68632777 -0.22630094 1.7998966 0.48538762 -515.8423 0 1074400 -515.8423 -515.8423 -0.048099509 -0.0029580515 0.060397248 -0.20173772 -515.8423 0 1074500 -515.8423 -515.8423 0.0051579671 -0.0049980138 0.00042877998 0.020043135 -515.8423 0 1074578 -515.8423 -515.8423 0.00062435715 -0.0012586779 0.0020948455 0.0010369039 -515.8423 0 Loop time of 0.500085 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838180047 -515.842299445 -515.842299445 Force two-norm initial, final = 1.00268 2.54441e-06 Force max component initial, final = 0.964951 1.65712e-06 Final line search alpha, max atom move = 1 1.65712e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40281 | 0.40281 | 0.40281 | 0.0 | 80.55 Neigh | 0.041787 | 0.041787 | 0.041787 | 0.0 | 8.36 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 3.15 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.03915 | | | 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 = 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 : 1074578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074578 -515.89698 -515.89698 -266.84002 -161.17598 167.69757 -807.04166 -515.89698 0 1074600 -515.89847 -515.89847 8.6330707 -46.480075 74.846539 -2.4672523 -515.89847 0 1074700 -515.89871 -515.89871 8.1484104 6.4665917 18.40582 -0.42718066 -515.89871 0 1074800 -515.89871 -515.89871 -1.7752939 -1.3172123 -4.0127367 0.0040671903 -515.89871 0 1074900 -515.89871 -515.89871 -1.0904168 -2.240072 -0.4379102 -0.59326834 -515.89871 0 1075000 -515.89871 -515.89871 0.20507852 0.18724121 0.24843572 0.17955864 -515.89871 0 1075100 -515.89871 -515.89871 0.009798613 0.0086931272 0.012131645 0.0085710666 -515.89871 0 1075200 -515.89871 -515.89871 0.00026043289 8.441185e-05 0.0011839492 -0.00048706238 -515.89871 0 1075300 -515.89871 -515.89871 -0.00017790428 0.00059966632 -0.0013469838 0.00021360465 -515.89871 0 1075368 -515.89871 -515.89871 9.879834e-07 2.468391e-06 1.1972987e-06 -7.0173949e-07 -515.89871 0 Loop time of 0.659239 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.896979109 -515.898714027 -515.898714027 Force two-norm initial, final = 0.683381 2.61911e-09 Force max component initial, final = 0.638462 1.95237e-09 Final line search alpha, max atom move = 1 1.95237e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56034 | 0.56034 | 0.56034 | 0.0 | 85.00 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 3.59 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 2.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.05495 | | | 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: 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 : 1075368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075368 -515.91859 -515.91859 -158.10726 -265.78456 199.02666 -407.56388 -515.91859 0 1075400 -515.91897 -515.91897 -15.188827 -13.673174 2.5275625 -34.420868 -515.91897 0 1075500 -515.919 -515.919 0.65817648 -0.87486976 2.4126803 0.43671886 -515.919 0 1075600 -515.919 -515.919 -0.79215182 -1.3151206 -0.29780832 -0.76352655 -515.919 0 1075700 -515.919 -515.919 -0.054671214 -0.1604576 -0.11694238 0.11338634 -515.919 0 1075786 -515.919 -515.919 0.00011433588 -0.00084313847 -0.0050432525 0.0062293986 -515.919 0 Loop time of 0.370118 on 1 procs for 418 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 = -515.918590801 -515.919000052 -515.919000052 Force two-norm initial, final = 0.422464 6.5032e-06 Force max component initial, final = 0.322365 4.92736e-06 Final line search alpha, max atom move = 1 4.92736e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31442 | 0.31442 | 0.31442 | 0.0 | 84.95 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 3.56 Comm | 0.010747 | 0.010747 | 0.010747 | 0.0 | 2.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.10 Other | | 0.03134 | | | 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 = 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 : 1075786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075786 -515.90392 -515.90392 -119.88136 -438.07346 143.99922 -65.569846 -515.90392 0 1075800 -515.90396 -515.90396 -24.084717 -22.840923 -37.190513 -12.222714 -515.90396 0 1075900 -515.90396 -515.90396 0.15460243 0.91241159 0.43044994 -0.87905423 -515.90396 0 1076000 -515.90396 -515.90396 0.26540854 -0.42002048 0.68583464 0.53041146 -515.90396 0 1076100 -515.90396 -515.90396 0.1715361 0.38039863 -0.010156654 0.14436632 -515.90396 0 1076152 -515.90396 -515.90396 -0.055518183 -0.034418738 -0.082715484 -0.049420327 -515.90396 0 Loop time of 0.300032 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903918369 -515.903960326 -515.903960326 Force two-norm initial, final = 0.368417 8.26923e-05 Force max component initial, final = 0.346458 6.54052e-05 Final line search alpha, max atom move = 1 6.54052e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26511 | 0.26511 | 0.26511 | 0.0 | 88.36 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.25 Comm | 0.008245 | 0.008245 | 0.008245 | 0.0 | 2.75 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.11 Other | | 0.02555 | | | 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: 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 = 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 : 1076152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076152 -515.85931 -515.85931 -32.897878 -496.75748 133.53472 264.52912 -515.85931 0 1076200 -515.85961 -515.85961 6.0038376 0.077841927 7.5997192 10.333952 -515.85961 0 1076300 -515.85962 -515.85962 4.543623 3.3316378 2.6032666 7.6959646 -515.85962 0 1076400 -515.85962 -515.85962 3.6343837 2.9296366 1.9498713 6.0236433 -515.85962 0 1076500 -515.85963 -515.85963 1.7513313 1.0028217 1.5782458 2.6729265 -515.85963 0 1076600 -515.85963 -515.85963 0.57444781 0.770574 0.45101314 0.50175631 -515.85963 0 1076697 -515.85963 -515.85963 -0.0091432431 -0.024483791 0.015567387 -0.018513325 -515.85963 0 Loop time of 0.46692 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859307838 -515.859628014 -515.859628014 Force two-norm initial, final = 0.463537 2.75615e-05 Force max component initial, final = 0.392843 1.93665e-05 Final line search alpha, max atom move = 1 1.93665e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 85.86 Neigh | 0.012951 | 0.012951 | 0.012951 | 0.0 | 2.77 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 2.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.03907 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1076697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076697 -515.79348 -515.79348 113.27891 -412.44816 177.33296 574.95193 -515.79348 0 1076700 -515.79367 -515.79367 -29.730148 -40.524116 -445.16712 396.50079 -515.79367 0 1076800 -515.7946 -515.7946 -16.284721 -12.975748 12.727613 -48.606028 -515.7946 0 1076900 -515.79461 -515.79461 3.5059607 2.3481768 7.5022986 0.66740657 -515.79461 0 1077000 -515.79461 -515.79461 -0.66117249 -3.2978145 0.68501386 0.62928314 -515.79461 0 1077100 -515.79461 -515.79461 0.045066015 0.05053442 0.045806503 0.038857121 -515.79461 0 1077179 -515.79461 -515.79461 -0.0038461979 0.0159156 -0.013345533 -0.01410866 -515.79461 0 Loop time of 0.453182 on 1 procs for 482 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 = -515.793480815 -515.794610478 -515.794610478 Force two-norm initial, final = 0.594742 2.07492e-05 Force max component initial, final = 0.454681 1.25904e-05 Final line search alpha, max atom move = 1 1.25904e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36662 | 0.36662 | 0.36662 | 0.0 | 80.90 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 7.85 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 3.11 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.03634 | | | 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 = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077179 -515.85377 -515.85377 -400.96093 -155.85671 -197.84498 -849.1811 -515.85377 0 1077200 -515.85553 -515.85553 -15.73769 -51.50631 0.47602025 3.8172191 -515.85553 0 1077300 -515.85588 -515.85588 -25.381815 -1.1749202 -23.670207 -51.300316 -515.85588 0 1077400 -515.85589 -515.85589 0.053478586 1.3444482 0.22720001 -1.4112125 -515.85589 0 1077500 -515.85589 -515.85589 -0.019821333 -0.035288957 -0.090220622 0.06604558 -515.85589 0 1077515 -515.85589 -515.85589 0.015610186 0.038875158 0.018875633 -0.010920234 -515.85589 0 Loop time of 0.317115 on 1 procs for 336 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853766923 -515.855890586 -515.855890586 Force two-norm initial, final = 0.726121 4.19421e-05 Force max component initial, final = 0.67162 3.07372e-05 Final line search alpha, max atom move = 1 3.07372e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25355 | 0.25355 | 0.25355 | 0.0 | 79.96 Neigh | 0.028204 | 0.028204 | 0.028204 | 0.0 | 8.89 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 3.16 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.11 Other | | 0.02493 | | | 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: 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 : 1077515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077515 -515.78588 -515.78588 250.27003 -260.26163 271.05433 740.0174 -515.78588 0 1077600 -515.78759 -515.78759 -10.499399 -3.9637417 8.7490167 -36.283471 -515.78759 0 1077700 -515.7876 -515.7876 2.7466055 4.3070759 5.3130907 -1.3803501 -515.7876 0 1077800 -515.7876 -515.7876 0.14971307 0.38653577 0.084816139 -0.022212696 -515.7876 0 1077900 -515.7876 -515.7876 0.0056031537 -0.018969106 -0.016427743 0.05220631 -515.7876 0 1078000 -515.7876 -515.7876 -0.012583718 -0.0095411294 -0.015130817 -0.013079209 -515.7876 0 1078088 -515.7876 -515.7876 -9.7095742e-06 -0.00014284112 -0.00014305145 0.00025676385 -515.7876 0 Loop time of 0.53673 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785883075 -515.787595926 -515.787595926 Force two-norm initial, final = 0.680116 2.77342e-07 Force max component initial, final = 0.585114 2.03003e-07 Final line search alpha, max atom move = 1 2.03003e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44589 | 0.44589 | 0.44589 | 0.0 | 83.08 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 5.46 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 3.02 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.04466 | | | 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: 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 : 1078088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078088 -515.71475 -515.71475 402.98951 -32.191719 301.67804 939.48223 -515.71475 0 1078100 -515.71668 -515.71668 31.554148 -26.062587 60.399506 60.325525 -515.71668 0 1078200 -515.71739 -515.71739 2.6494586 -7.9955282 -3.1993996 19.143304 -515.71739 0 1078300 -515.7174 -515.7174 -0.99375197 0.10913965 -0.9800339 -2.1103617 -515.7174 0 1078400 -515.7174 -515.7174 -1.5971686 -2.2571212 0.53171478 -3.0660993 -515.7174 0 1078500 -515.7174 -515.7174 0.12340722 0.22110192 0.0948727 0.054247043 -515.7174 0 1078600 -515.7174 -515.7174 0.014068762 0.025225252 -0.004139471 0.021120505 -515.7174 0 1078690 -515.7174 -515.7174 0.00022045316 0.00018084592 -4.8935881e-05 0.00052944946 -515.7174 0 Loop time of 0.555835 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714745968 -515.717399662 -515.717399662 Force two-norm initial, final = 0.810287 8.49807e-07 Force max component initial, final = 0.742973 4.18698e-07 Final line search alpha, max atom move = 1 4.18698e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45543 | 0.45543 | 0.45543 | 0.0 | 81.94 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 6.66 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.11 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.10 Other | | 0.04545 | | | 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: 19510 ave 19510 max 19510 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 : 1078690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078690 -515.65197 -515.65197 440.25873 41.709531 269.87323 1009.1934 -515.65197 0 1078700 -515.65406 -515.65406 23.083069 17.308454 17.65231 34.288444 -515.65406 0 1078800 -515.65489 -515.65489 -25.553282 -32.249946 -51.283031 6.8731312 -515.65489 0 1078900 -515.65492 -515.65492 0.65956448 0.59836973 0.85343561 0.52688811 -515.65492 0 1079000 -515.65492 -515.65492 0.2511842 0.31912433 0.42382808 0.010600172 -515.65492 0 1079100 -515.65492 -515.65492 0.27711408 0.28766514 0.24687541 0.29680169 -515.65492 0 1079200 -515.65492 -515.65492 0.073997396 0.024155723 0.22579811 -0.027961644 -515.65492 0 1079300 -515.65492 -515.65492 0.037219714 0.023132146 0.074797096 0.0137299 -515.65492 0 1079400 -515.65492 -515.65492 0.00028916751 -0.0022474041 0.0011766454 0.0019382612 -515.65492 0 1079443 -515.65492 -515.65492 -0.00060243832 -0.00085905457 -0.00056703284 -0.00038122757 -515.65492 0 Loop time of 0.681974 on 1 procs for 753 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651974018 -515.654920774 -515.654920774 Force two-norm initial, final = 0.855479 3.31821e-06 Force max component initial, final = 0.798355 8.44935e-07 Final line search alpha, max atom move = 1 8.44935e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57424 | 0.57424 | 0.57424 | 0.0 | 84.20 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 4.31 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 2.95 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.11 Other | | 0.05736 | | | 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: 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 : 1079443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079443 -515.60171 -515.60171 444.50592 84.101206 232.47854 1016.938 -515.60171 0 1079500 -515.60441 -515.60441 -17.186061 -36.237726 21.7225 -37.042958 -515.60441 0 1079600 -515.60452 -515.60452 -0.10955684 4.0821743 0.22015944 -4.6310043 -515.60452 0 1079700 -515.60452 -515.60452 2.2324722 2.1642471 6.0701529 -1.5369835 -515.60452 0 1079800 -515.60452 -515.60452 1.0996044 0.37181793 1.853914 1.0730814 -515.60452 0 1079900 -515.60452 -515.60452 0.35806801 0.085611277 0.66202585 0.32656692 -515.60452 0 1080000 -515.60452 -515.60452 0.0026558194 0.0028487808 -0.0052319803 0.010350658 -515.60452 0 1080017 -515.60452 -515.60452 -0.014534437 -0.020732353 -0.020692073 -0.0021788843 -515.60452 0 Loop time of 0.556122 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601714293 -515.604521276 -515.604521276 Force two-norm initial, final = 0.852067 2.34421e-05 Force max component initial, final = 0.804754 1.64128e-05 Final line search alpha, max atom move = 1 1.64128e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4627 | 0.4627 | 0.4627 | 0.0 | 83.20 Neigh | 0.028407 | 0.028407 | 0.028407 | 0.0 | 5.11 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.04747 | | | 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: 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 : 1080017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080017 -515.56779 -515.56779 402.37616 108.35819 173.32011 925.45018 -515.56779 0 1080100 -515.57004 -515.57004 7.1616928 29.309047 50.649047 -58.473016 -515.57004 0 1080200 -515.57006 -515.57006 3.0064795 6.4133809 1.2326353 1.3734222 -515.57006 0 1080300 -515.57006 -515.57006 -0.31744019 0.3116641 1.5934452 -2.8574299 -515.57006 0 1080400 -515.57006 -515.57006 1.5702986 0.6827235 3.7761845 0.25198791 -515.57006 0 1080500 -515.57006 -515.57006 -0.07322492 0.16368268 -0.22518786 -0.15816958 -515.57006 0 1080600 -515.57006 -515.57006 0.0080192593 -0.021416736 0.12797247 -0.082497952 -515.57006 0 1080700 -515.57006 -515.57006 -0.02569133 0.026126575 0.021633837 -0.1248344 -515.57006 0 1080767 -515.57006 -515.57006 -0.0010681809 -0.005540886 0.0030935574 -0.00075721412 -515.57006 0 Loop time of 0.689821 on 1 procs for 750 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.567787546 -515.570057685 -515.570057685 Force two-norm initial, final = 0.768788 1.06677e-05 Force max component initial, final = 0.732637 4.38793e-06 Final line search alpha, max atom move = 1 4.38793e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58159 | 0.58159 | 0.58159 | 0.0 | 84.31 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 4.21 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 2.96 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.05788 | | | 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: 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 = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080767 -515.54787 -515.54787 248.91559 -88.39203 121.54814 713.59066 -515.54787 0 1080800 -515.54889 -515.54889 76.356076 20.448451 149.1711 59.448677 -515.54889 0 1080900 -515.549 -515.549 -5.213493 -13.78331 17.140546 -18.997715 -515.549 0 1081000 -515.549 -515.549 -0.046937017 0.42043371 -1.5610073 0.99976251 -515.549 0 1081100 -515.549 -515.549 -0.00039688645 0.00022502125 -0.00068649858 -0.00072918201 -515.549 0 1081136 -515.549 -515.549 -3.0387687e-05 -0.0014671979 -0.0017627814 0.0031388162 -515.549 0 Loop time of 0.362598 on 1 procs for 369 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 = -515.547865565 -515.549003394 -515.549003394 Force two-norm initial, final = 0.587885 3.88252e-06 Force max component initial, final = 0.565115 2.48556e-06 Final line search alpha, max atom move = 1 2.48556e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29917 | 0.29917 | 0.29917 | 0.0 | 82.51 Neigh | 0.021239 | 0.021239 | 0.021239 | 0.0 | 5.86 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.07 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.11 Other | | 0.03057 | | | 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: 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 = 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 : 1081136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081136 -515.53824 -515.53824 176.13181 -40.974583 66.14244 503.22758 -515.53824 0 1081200 -515.53871 -515.53871 -19.05816 -31.293845 -29.172128 3.2914939 -515.53871 0 1081300 -515.53873 -515.53873 0.25314077 -1.1289396 1.1114528 0.77690913 -515.53873 0 1081400 -515.53873 -515.53873 0.83903251 0.23441914 0.99824975 1.2844286 -515.53873 0 1081500 -515.53873 -515.53873 -0.068172017 -0.19038565 -0.025370122 0.011239722 -515.53873 0 1081519 -515.53873 -515.53873 0.006895212 0.0026992307 0.0065716209 0.011414784 -515.53873 0 Loop time of 0.367808 on 1 procs for 383 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 = -515.538244137 -515.538726491 -515.538726491 Force two-norm initial, final = 0.408618 1.55823e-05 Force max component initial, final = 0.398609 9.04127e-06 Final line search alpha, max atom move = 1 9.04127e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30355 | 0.30355 | 0.30355 | 0.0 | 82.53 Neigh | 0.02314 | 0.02314 | 0.02314 | 0.0 | 6.29 Comm | 0.011018 | 0.011018 | 0.011018 | 0.0 | 3.00 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.11 Other | | 0.02963 | | | 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 = 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 : 1081519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081519 -515.53885 -515.53885 127.43088 47.047597 17.479562 317.76548 -515.53885 0 1081600 -515.53899 -515.53899 -3.5996571 -0.8850795 -4.2226893 -5.6912025 -515.53899 0 1081700 -515.53899 -515.53899 0.7158538 2.667378 -0.45756857 -0.062248022 -515.53899 0 1081800 -515.53899 -515.53899 1.21542 0.48094271 1.2654554 1.8998618 -515.53899 0 1081900 -515.53899 -515.53899 0.53757618 0.39896335 0.3733046 0.8404606 -515.53899 0 1082000 -515.53899 -515.53899 0.00078568446 0.0079211702 0.0020635676 -0.0076276844 -515.53899 0 1082004 -515.53899 -515.53899 0.00034448094 0.0024825886 -0.002827549 0.0013784032 -515.53899 0 Loop time of 0.466857 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538845266 -515.538993488 -515.538993488 Force two-norm initial, final = 0.256488 1.78953e-05 Force max component initial, final = 0.25174 3.60731e-06 Final line search alpha, max atom move = 1 3.60731e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40079 | 0.40079 | 0.40079 | 0.0 | 85.85 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.44 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 2.87 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.11 Other | | 0.04065 | | | 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 = 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 : 1082004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082004 -515.54931 -515.54931 104.3092 137.43497 -19.347594 194.84021 -515.54931 0 1082100 -515.54937 -515.54937 -0.57140766 -0.24545263 0.87618091 -2.3449513 -515.54937 0 1082200 -515.54937 -515.54937 1.2991772 3.1178516 -0.41213891 1.1918189 -515.54937 0 1082300 -515.54937 -515.54937 0.21056673 -0.47429712 1.2356262 -0.1296289 -515.54937 0 1082400 -515.54937 -515.54937 -0.1471045 -0.23755492 0.38862102 -0.59237961 -515.54937 0 1082485 -515.54937 -515.54937 -0.00028326783 -0.0051002 0.00022945943 0.0040209371 -515.54937 0 Loop time of 0.442715 on 1 procs for 481 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549311771 -515.549370064 -515.549370064 Force two-norm initial, final = 0.191775 7.67154e-06 Force max component initial, final = 0.154371 4.04097e-06 Final line search alpha, max atom move = 1 4.04097e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38341 | 0.38341 | 0.38341 | 0.0 | 86.60 Neigh | 0.0081708 | 0.0081708 | 0.0081708 | 0.0 | 1.85 Comm | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.10 Other | | 0.03805 | | | 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 = 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 : 1082485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082485 -515.56892 -515.56892 66.926691 179.90575 -51.680198 72.554522 -515.56892 0 1082500 -515.56903 -515.56903 -4.3042653 -17.529819 5.8408722 -1.2238489 -515.56903 0 1082600 -515.56903 -515.56903 0.18846036 0.12222932 0.48516376 -0.042011996 -515.56903 0 1082700 -515.56903 -515.56903 0.19191697 0.33758888 -0.064383085 0.30254511 -515.56903 0 1082800 -515.56903 -515.56903 0.13941046 0.056259194 0.33792091 0.024051259 -515.56903 0 1082900 -515.56903 -515.56903 0.00042528374 0.0012955848 0.004286866 -0.0043065996 -515.56903 0 1083000 -515.56903 -515.56903 3.4320739e-07 -8.4540647e-07 5.5862787e-07 1.3164008e-06 -515.56903 0 1083100 -515.56903 -515.56903 3.4436456e-08 1.2291502e-07 9.950608e-09 -2.9556263e-08 -515.56903 0 1083105 -515.56903 -515.56903 9.7955647e-09 -1.9673518e-08 3.9093701e-09 4.5150842e-08 -515.56903 0 Loop time of 0.547864 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 = -515.568922829 -515.569028894 -515.569028894 Force two-norm initial, final = 0.169637 5.86865e-11 Force max component initial, final = 0.142548 3.57758e-11 Final line search alpha, max atom move = 1 3.57758e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48123 | 0.48123 | 0.48123 | 0.0 | 87.84 Neigh | 0.0028799 | 0.0028799 | 0.0028799 | 0.0 | 0.53 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 2.78 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.11 Other | | 0.04776 | | | 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083105 -515.59876 -515.59876 -88.010027 -27.897023 -91.726959 -144.4061 -515.59876 0 1083200 -515.59919 -515.59919 1.0321723 1.2859428 3.3407202 -1.5301461 -515.59919 0 1083300 -515.59919 -515.59919 0.88103179 1.8745103 1.031072 -0.26248691 -515.59919 0 1083400 -515.59919 -515.59919 0.82232409 0.80170038 0.94759318 0.71767872 -515.59919 0 1083500 -515.59919 -515.59919 0.97744798 1.1212145 0.70457684 1.1065526 -515.59919 0 1083600 -515.59919 -515.59919 0.010416415 0.027182451 -0.014131348 0.018198142 -515.59919 0 1083603 -515.59919 -515.59919 0.016718903 0.01301268 0.0017778017 0.035366228 -515.59919 0 Loop time of 0.444527 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 = -515.598758121 -515.599194709 -515.599194709 Force two-norm initial, final = 0.174248 2.99427e-05 Force max component initial, final = 0.114423 2.80223e-05 Final line search alpha, max atom move = 1 2.80223e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37959 | 0.37959 | 0.37959 | 0.0 | 85.39 Neigh | 0.013889 | 0.013889 | 0.013889 | 0.0 | 3.12 Comm | 0.012959 | 0.012959 | 0.012959 | 0.0 | 2.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03751 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1083603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083603 -515.64059 -515.64059 -168.62427 -54.596471 -119.32995 -331.94639 -515.64059 0 1083700 -515.64145 -515.64145 9.3133922 33.834517 14.358263 -20.252604 -515.64145 0 1083800 -515.64146 -515.64146 -3.2707557 -4.3156291 -1.0079756 -4.4886625 -515.64146 0 1083900 -515.64146 -515.64146 -0.026052876 0.48885021 0.072466913 -0.63947575 -515.64146 0 1084000 -515.64146 -515.64146 -0.070136272 -0.16134329 0.0030802647 -0.052145792 -515.64146 0 1084043 -515.64146 -515.64146 0.0037251612 0.1138966 -0.025641022 -0.077080096 -515.64146 0 Loop time of 0.40311 on 1 procs for 440 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 = -515.640588482 -515.641459202 -515.641459202 Force two-norm initial, final = 0.315465 0.000111909 Force max component initial, final = 0.263001 9.02283e-05 Final line search alpha, max atom move = 1 9.02283e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33392 | 0.33392 | 0.33392 | 0.0 | 82.84 Neigh | 0.023857 | 0.023857 | 0.023857 | 0.0 | 5.92 Comm | 0.012025 | 0.012025 | 0.012025 | 0.0 | 2.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03282 | | | 8.14 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: 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 = 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 : 1084043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084043 -515.69145 -515.69145 -233.87239 -42.973787 -157.40731 -501.23608 -515.69145 0 1084100 -515.69272 -515.69272 -7.5367311 -17.249195 9.3480979 -14.709096 -515.69272 0 1084200 -515.69275 -515.69275 -0.29287228 -0.41556296 -0.16503842 -0.29801546 -515.69275 0 1084300 -515.69275 -515.69275 -0.14855277 -0.15244936 0.022670334 -0.3158793 -515.69275 0 1084400 -515.69275 -515.69275 -0.058134064 -0.078702093 -0.0028159756 -0.092884124 -515.69275 0 1084476 -515.69275 -515.69275 0.034411883 0.024093546 0.066015137 0.013126968 -515.69275 0 Loop time of 0.384565 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691447484 -515.692747458 -515.692747458 Force two-norm initial, final = 0.447583 6.06067e-05 Force max component initial, final = 0.39707 5.22867e-05 Final line search alpha, max atom move = 1 5.22867e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32274 | 0.32274 | 0.32274 | 0.0 | 83.92 Neigh | 0.019053 | 0.019053 | 0.019053 | 0.0 | 4.95 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.10 Other | | 0.03097 | | | 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: 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 = 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 : 1084476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084476 -515.74857 -515.74857 -288.67278 -56.922422 -190.43095 -618.66496 -515.74857 0 1084500 -515.74998 -515.74998 -22.017433 -39.845992 -26.846477 0.64016977 -515.74998 0 1084600 -515.75014 -515.75014 4.7367903 8.7264102 0.73447101 4.7494898 -515.75014 0 1084700 -515.75014 -515.75014 5.9521009 7.4407153 7.8034554 2.612132 -515.75014 0 1084800 -515.75015 -515.75015 -0.21929043 -2.7659364 1.2245409 0.88352424 -515.75015 0 1084900 -515.75015 -515.75015 -0.49082157 -0.40959947 -0.31738031 -0.74548495 -515.75015 0 1085000 -515.75015 -515.75015 -0.43154573 -0.52145977 -0.54183869 -0.23133873 -515.75015 0 1085100 -515.75015 -515.75015 -0.19046773 -0.23727587 -0.13348992 -0.20063739 -515.75015 0 1085200 -515.75015 -515.75015 0.02795554 0.049645901 0.036333013 -0.0021122934 -515.75015 0 1085246 -515.75015 -515.75015 0.020534139 0.022073941 0.023019703 0.016508773 -515.75015 0 Loop time of 0.682868 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748565912 -515.75014585 -515.75014585 Force two-norm initial, final = 0.5423 2.85073e-05 Force max component initial, final = 0.489998 1.82286e-05 Final line search alpha, max atom move = 1 1.82286e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57791 | 0.57791 | 0.57791 | 0.0 | 84.63 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 4.18 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 2.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.0557 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1085246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085246 -515.80539 -515.80539 -197.39526 128.33829 -166.75006 -553.77401 -515.80539 0 1085300 -515.80651 -515.80651 35.415346 105.55893 28.967425 -28.280317 -515.80651 0 1085400 -515.80656 -515.80656 0.10928708 0.033590355 0.034374262 0.25989663 -515.80656 0 1085500 -515.80656 -515.80656 0.079642361 -0.23391316 -0.051670751 0.52451099 -515.80656 0 1085600 -515.80656 -515.80656 -0.060408285 -0.073153211 -0.028139152 -0.079932491 -515.80656 0 1085644 -515.80656 -515.80656 -0.029778639 -0.040402532 -0.025128683 -0.023804702 -515.80656 0 Loop time of 0.373003 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805394236 -515.806558487 -515.806558487 Force two-norm initial, final = 0.490613 6.66447e-05 Force max component initial, final = 0.438502 3.19841e-05 Final line search alpha, max atom move = 1 3.19841e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31385 | 0.31385 | 0.31385 | 0.0 | 84.14 Neigh | 0.016605 | 0.016605 | 0.016605 | 0.0 | 4.45 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 2.94 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.03109 | | | 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: 19518 ave 19518 max 19518 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 : 1085644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085644 -515.85158 -515.85158 -50.744539 318.70569 -116.35782 -354.5815 -515.85158 0 1085700 -515.85206 -515.85206 7.5675517 22.734051 -7.1967275 7.1653316 -515.85206 0 1085800 -515.85208 -515.85208 4.4888126 6.9656656 5.7060356 0.79473662 -515.85208 0 1085900 -515.85208 -515.85208 -1.4956017 -1.6877077 0.22475078 -3.0238481 -515.85208 0 1086000 -515.85208 -515.85208 -0.21694346 0.0046149243 1.216624 -1.8720693 -515.85208 0 1086100 -515.85208 -515.85208 0.094896593 -0.010665526 0.45134022 -0.15598492 -515.85208 0 1086175 -515.85208 -515.85208 -3.2664742e-05 -0.00037955945 -0.00039666576 0.00067823098 -515.85208 0 Loop time of 0.472861 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851580914 -515.852077133 -515.852077133 Force two-norm initial, final = 0.399185 2.54829e-06 Force max component initial, final = 0.280728 6.79167e-07 Final line search alpha, max atom move = 1 6.79167e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 84.84 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 4.06 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.03828 | | | 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: 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 : 1086175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086175 -515.87805 -515.87805 72.788975 410.86932 -68.796206 -123.70619 -515.87805 0 1086200 -515.87813 -515.87813 -5.0211131 -8.179516 -6.1177106 -0.7661129 -515.87813 0 1086300 -515.87814 -515.87814 0.093955227 0.12374275 -0.011369279 0.16949221 -515.87814 0 1086400 -515.87814 -515.87814 0.010108763 0.030014332 0.0023078982 -0.0019959424 -515.87814 0 1086436 -515.87814 -515.87814 -0.0028403943 -0.00062446216 -0.0043528797 -0.0035438409 -515.87814 0 Loop time of 0.225002 on 1 procs for 261 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878051918 -515.878135742 -515.878135742 Force two-norm initial, final = 0.345211 4.49891e-06 Force max component initial, final = 0.325271 3.44637e-06 Final line search alpha, max atom move = 1 3.44637e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1926 | 0.1926 | 0.1926 | 0.0 | 85.60 Neigh | 0.0075676 | 0.0075676 | 0.0075676 | 0.0 | 3.36 Comm | 0.0063922 | 0.0063922 | 0.0063922 | 0.0 | 2.84 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.10 Other | | 0.01816 | | | 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: 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 = 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 : 1086436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086436 -515.879 -515.879 85.082035 342.69031 -76.64005 -10.80416 -515.879 0 1086500 -515.87905 -515.87905 -0.025125322 -0.033805511 -0.016972054 -0.024598402 -515.87905 0 1086554 -515.87905 -515.87905 -0.00022362565 -2.3061203e-05 -0.00025583435 -0.00039198139 -515.87905 0 Loop time of 0.0964949 on 1 procs for 118 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 = -515.879003557 -515.879052147 -515.879052147 Force two-norm initial, final = 0.27982 1.44134e-06 Force max component initial, final = 0.271303 3.35899e-07 Final line search alpha, max atom move = 1 3.35899e-07 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085202 | 0.085202 | 0.085202 | 0.0 | 88.30 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.78 Comm | 0.0025918 | 0.0025918 | 0.0025918 | 0.0 | 2.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.10 Other | | 0.007837 | | | 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: 19518 ave 19518 max 19518 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 : 1086554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086554 -515.85082 -515.85082 34.27096 160.07107 -140.75832 83.500127 -515.85082 0 1086600 -515.85107 -515.85107 0.74818713 -0.060421554 -1.3940948 3.6990778 -515.85107 0 1086700 -515.85108 -515.85108 -0.42900245 -0.88727998 -0.48587111 0.086143744 -515.85108 0 1086800 -515.85108 -515.85108 -0.14642796 -0.60071401 0.39395423 -0.23252411 -515.85108 0 1086900 -515.85108 -515.85108 -0.057012687 0.0082057143 0.011190961 -0.19043474 -515.85108 0 1087000 -515.85108 -515.85108 0.0025667567 0.0026479488 0.0023444676 0.0027078537 -515.85108 0 1087100 -515.85108 -515.85108 3.460905e-07 -5.6167886e-06 -9.5172931e-06 1.6172353e-05 -515.85108 0 1087121 -515.85108 -515.85108 -4.2746788e-06 -5.8163186e-06 5.227648e-06 -1.2235366e-05 -515.85108 0 Loop time of 0.49532 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850820072 -515.851077428 -515.851077428 Force two-norm initial, final = 0.200139 1.15841e-08 Force max component initial, final = 0.126733 9.68706e-09 Final line search alpha, max atom move = 1 9.68706e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 87.25 Neigh | 0.0064921 | 0.0064921 | 0.0064921 | 0.0 | 1.31 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 2.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.04227 | | | 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: 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 = 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 : 1087121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087121 -515.79229 -515.79229 66.461023 46.028997 -139.51639 292.87046 -515.79229 0 1087200 -515.79321 -515.79321 0.33732643 -12.316071 11.995185 1.3328659 -515.79321 0 1087300 -515.79322 -515.79322 3.714893 7.7328216 2.1364198 1.2754377 -515.79322 0 1087400 -515.79322 -515.79322 0.033676698 0.92987383 -0.014939853 -0.81390388 -515.79322 0 1087500 -515.79322 -515.79322 0.15972118 0.27973323 0.26097565 -0.061545329 -515.79322 0 1087519 -515.79322 -515.79322 -0.0042483526 -0.019939916 -0.02710318 0.034298039 -515.79322 0 Loop time of 0.355616 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792288473 -515.793222066 -515.793222066 Force two-norm initial, final = 0.300691 5.11203e-05 Force max component initial, final = 0.231884 2.71544e-05 Final line search alpha, max atom move = 1 2.71544e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29833 | 0.29833 | 0.29833 | 0.0 | 83.89 Neigh | 0.017364 | 0.017364 | 0.017364 | 0.0 | 4.88 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 2.98 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.10 Other | | 0.0289 | | | 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: 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 = 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 : 1087519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087519 -515.70739 -515.70739 167.37898 15.137649 -79.727906 566.7272 -515.70739 0 1087600 -515.70953 -515.70953 -103.2463 -79.907598 -116.27169 -113.55962 -515.70953 0 1087700 -515.70956 -515.70956 0.32589513 0.33528967 0.15551977 0.48687595 -515.70956 0 1087800 -515.70956 -515.70956 0.044022412 0.03335253 -0.19434551 0.29306021 -515.70956 0 1087838 -515.70956 -515.70956 -0.0020404647 0.087960273 -0.027873287 -0.06620838 -515.70956 0 Loop time of 0.309985 on 1 procs for 319 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 = -515.707394901 -515.709561858 -515.709561858 Force two-norm initial, final = 0.505088 9.15869e-05 Force max component initial, final = 0.448755 6.96653e-05 Final line search alpha, max atom move = 1 6.96653e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24647 | 0.24647 | 0.24647 | 0.0 | 79.51 Neigh | 0.029666 | 0.029666 | 0.029666 | 0.0 | 9.57 Comm | 0.0096581 | 0.0096581 | 0.0096581 | 0.0 | 3.12 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.10 Other | | 0.02384 | | | 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: 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 = 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 : 1087838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087838 -515.60412 -515.60412 275.78548 21.631074 -6.480382 812.20575 -515.60412 0 1087900 -515.60769 -515.60769 -15.729975 -23.994393 -7.8006524 -15.39488 -515.60769 0 1088000 -515.60776 -515.60776 4.0115752 -2.2297766 4.0079108 10.256591 -515.60776 0 1088100 -515.60777 -515.60777 0.92914191 0.47766134 0.80293031 1.5068341 -515.60777 0 1088200 -515.60777 -515.60777 0.15124794 0.51174788 0.11090685 -0.16891092 -515.60777 0 1088233 -515.60777 -515.60777 -0.012004663 -0.011468519 -0.009906751 -0.014638718 -515.60777 0 Loop time of 0.374175 on 1 procs for 395 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 = -515.60411724 -515.607766303 -515.607766303 Force two-norm initial, final = 0.702662 2.22783e-05 Force max component initial, final = 0.643244 1.15927e-05 Final line search alpha, max atom move = 1 1.15927e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30188 | 0.30188 | 0.30188 | 0.0 | 80.68 Neigh | 0.031412 | 0.031412 | 0.031412 | 0.0 | 8.39 Comm | 0.011534 | 0.011534 | 0.011534 | 0.0 | 3.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.10 Other | | 0.02892 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088233 -515.49218 -515.49218 354.41015 23.538333 52.918393 986.77372 -515.49218 0 1088300 -515.49691 -515.49691 -10.204279 19.326276 -23.874352 -26.064762 -515.49691 0 1088400 -515.49703 -515.49703 2.0377706 2.2463826 2.2325141 1.6344151 -515.49703 0 1088500 -515.49704 -515.49704 0.10425078 1.3003153 -0.56477024 -0.42279274 -515.49704 0 1088600 -515.49704 -515.49704 0.0036809852 -0.14159716 0.15304984 -0.00040972068 -515.49704 0 1088700 -515.49704 -515.49704 0.00075107162 0.00077688454 0.00068898359 0.00078734671 -515.49704 0 1088800 -515.49704 -515.49704 3.0444634e-06 8.091446e-06 -1.3370121e-06 2.3789564e-06 -515.49704 0 1088900 -515.49704 -515.49704 4.3228283e-07 5.6245352e-07 4.0211397e-07 3.3228098e-07 -515.49704 0 1088992 -515.49704 -515.49704 3.0709531e-08 2.5512357e-08 3.5776212e-08 3.0840024e-08 -515.49704 0 Loop time of 0.671572 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492177209 -515.497036357 -515.497036357 Force two-norm initial, final = 0.845796 5.66525e-11 Force max component initial, final = 0.781704 2.83504e-11 Final line search alpha, max atom move = 1 2.83504e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56341 | 0.56341 | 0.56341 | 0.0 | 83.89 Neigh | 0.0346 | 0.0346 | 0.0346 | 0.0 | 5.15 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.05312 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1088992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088992 -515.3788 -515.3788 316.08087 -123.0056 41.15033 1030.0979 -515.3788 0 1089000 -515.38235 -515.38235 592.03743 731.55925 272.4682 772.08484 -515.38235 0 1089100 -515.38374 -515.38374 -2.9765392 -63.791424 -7.9218547 62.783661 -515.38374 0 1089200 -515.3838 -515.3838 -2.0075798 -1.7256576 -3.8007803 -0.49630156 -515.3838 0 1089300 -515.38381 -515.38381 -0.54384987 0.8754629 -2.2743435 -0.232669 -515.38381 0 1089400 -515.38381 -515.38381 0.037687392 0.070862074 0.16312295 -0.12092285 -515.38381 0 1089500 -515.38381 -515.38381 -0.041998004 -0.021497486 -0.043605666 -0.06089086 -515.38381 0 1089600 -515.38381 -515.38381 -0.0015594441 -0.014645438 0.00059267807 0.0093744277 -515.38381 0 1089609 -515.38381 -515.38381 0.015784309 0.020354178 0.008782847 0.018215903 -515.38381 0 Loop time of 0.555533 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378802358 -515.38380629 -515.38380629 Force two-norm initial, final = 0.882869 2.42288e-05 Force max component initial, final = 0.8163 1.61368e-05 Final line search alpha, max atom move = 1 1.61368e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4573 | 0.4573 | 0.4573 | 0.0 | 82.32 Neigh | 0.037058 | 0.037058 | 0.037058 | 0.0 | 6.67 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.0439 | | | 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 = 97 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 : 1089609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089609 -515.26591 -515.26591 264.02812 -245.37623 22.439207 1015.0214 -515.26591 0 1089700 -515.27058 -515.27058 -1.8237182 -20.262582 -19.996209 34.787637 -515.27058 0 1089800 -515.27064 -515.27064 1.2151939 3.661265 4.1520341 -4.1677175 -515.27064 0 1089900 -515.27064 -515.27064 -0.044737252 -0.17103665 -0.046537207 0.083362106 -515.27064 0 1090000 -515.27064 -515.27064 0.00031768612 -0.0004470032 -6.0260734e-05 0.0014603223 -515.27064 0 1090026 -515.27064 -515.27064 0.00015737989 -0.001632705 0.0016342531 0.00047059157 -515.27064 0 Loop time of 0.386754 on 1 procs for 417 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265914873 -515.270639257 -515.270639257 Force two-norm initial, final = 0.882478 2.03365e-06 Force max component initial, final = 0.804612 1.29584e-06 Final line search alpha, max atom move = 1 1.29584e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31312 | 0.31312 | 0.31312 | 0.0 | 80.96 Neigh | 0.030993 | 0.030993 | 0.030993 | 0.0 | 8.01 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.10 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.10 Other | | 0.03019 | | | 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 = 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 : 1090026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090026 -515.1583 -515.1583 299.01358 -168.52293 50.961658 1014.602 -515.1583 0 1090100 -515.16277 -515.16277 94.65517 88.322329 1.6209711 194.02221 -515.16277 0 1090200 -515.16289 -515.16289 4.2068033 4.4751671 -4.0769159 12.222159 -515.16289 0 1090300 -515.16289 -515.16289 1.5148379 1.6395004 1.6846726 1.2203407 -515.16289 0 1090400 -515.16289 -515.16289 0.38351203 0.79400594 0.36729336 -0.010763195 -515.16289 0 1090500 -515.16289 -515.16289 0.31195525 0.44108839 0.24502051 0.24975686 -515.16289 0 1090600 -515.16289 -515.16289 0.13483382 0.15314465 0.079745922 0.17161089 -515.16289 0 1090700 -515.16289 -515.16289 0.23204246 0.22100868 0.31838351 0.15673518 -515.16289 0 1090800 -515.16289 -515.16289 0.005626781 0.049973454 0.028987043 -0.062080154 -515.16289 0 1090900 -515.16289 -515.16289 -0.0090065897 -0.0080532108 -0.015566047 -0.0034005114 -515.16289 0 1090980 -515.16289 -515.16289 0.012402413 0.010115257 0.013467518 0.013624463 -515.16289 0 Loop time of 0.879795 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.158298371 -515.162891309 -515.162891309 Force two-norm initial, final = 0.867592 2.24958e-05 Force max component initial, final = 0.804526 1.08026e-05 Final line search alpha, max atom move = 1 1.08026e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74299 | 0.74299 | 0.74299 | 0.0 | 84.45 Neigh | 0.036198 | 0.036198 | 0.036198 | 0.0 | 4.11 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 2.91 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.10 Other | | 0.07391 | | | 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: 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 : 1090980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090980 -515.0626 -515.0626 350.48614 -17.924666 78.361687 991.02141 -515.0626 0 1091000 -515.06628 -515.06628 84.481763 581.39545 -62.155912 -265.79425 -515.06628 0 1091100 -515.06692 -515.06692 5.2441048 7.1309809 5.2315374 3.3697963 -515.06692 0 1091200 -515.06692 -515.06692 0.1549384 -0.16526444 -1.5214683 2.1515479 -515.06692 0 1091286 -515.06692 -515.06692 -0.0067750219 -0.0068801594 -0.0083707353 -0.0050741709 -515.06692 0 Loop time of 0.304161 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062603018 -515.06692278 -515.06692278 Force two-norm initial, final = 0.834793 1.40106e-05 Force max component initial, final = 0.786101 6.64251e-06 Final line search alpha, max atom move = 1 6.64251e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23687 | 0.23687 | 0.23687 | 0.0 | 77.88 Neigh | 0.033512 | 0.033512 | 0.033512 | 0.0 | 11.02 Comm | 0.010022 | 0.010022 | 0.010022 | 0.0 | 3.30 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.09 Other | | 0.02341 | | | 7.70 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: 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 = 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 : 1091286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091286 -514.98494 -514.98494 417.57901 191.84384 105.91262 954.98056 -514.98494 0 1091300 -514.98796 -514.98796 -124.681 69.3987 -190.93474 -252.50696 -514.98796 0 1091400 -514.98893 -514.98893 5.4556286 5.1150372 5.7561822 5.4956664 -514.98893 0 1091500 -514.98895 -514.98895 1.816389 3.704781 -2.3152991 4.0596851 -514.98895 0 1091600 -514.98895 -514.98895 0.77467362 0.67360594 1.2394483 0.41096663 -514.98895 0 1091700 -514.98895 -514.98895 -0.020460323 0.29534317 -0.098027267 -0.25869687 -514.98895 0 1091800 -514.98895 -514.98895 -0.00049274281 -0.0030465606 0.0059007981 -0.0043324659 -514.98895 0 1091843 -514.98895 -514.98895 3.0762078e-05 5.8184476e-06 -0.000184804 0.00027127179 -514.98895 0 Loop time of 0.563172 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.984944051 -514.988946739 -514.988946739 Force two-norm initial, final = 0.816362 3.27719e-07 Force max component initial, final = 0.757818 2.15274e-07 Final line search alpha, max atom move = 1 2.15274e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46139 | 0.46139 | 0.46139 | 0.0 | 81.93 Neigh | 0.036011 | 0.036011 | 0.036011 | 0.0 | 6.39 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 3.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.04781 | | | 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: 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 = 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 : 1091843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091843 -514.93012 -514.93012 437.36274 309.81515 132.25831 870.01476 -514.93012 0 1091900 -514.93324 -514.93324 -37.661059 -114.66097 -13.399575 15.077372 -514.93324 0 1092000 -514.93342 -514.93342 -11.374072 2.6186365 -16.192614 -20.548239 -514.93342 0 1092100 -514.93342 -514.93342 -1.0873644 -1.6153824 -0.17739077 -1.46932 -514.93342 0 1092200 -514.93342 -514.93342 -1.2148164 -1.8224771 -0.29895368 -1.5230184 -514.93342 0 1092300 -514.93342 -514.93342 0.0057950786 0.003607676 0.0030438899 0.01073367 -514.93342 0 1092387 -514.93342 -514.93342 0.0019169997 0.0025576127 0.00086839248 0.002324994 -514.93342 0 Loop time of 0.501879 on 1 procs for 544 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 = -514.930118032 -514.933419893 -514.933419893 Force two-norm initial, final = 0.769972 3.44315e-06 Force max component initial, final = 0.69072 2.03134e-06 Final line search alpha, max atom move = 1 2.03134e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41051 | 0.41051 | 0.41051 | 0.0 | 81.79 Neigh | 0.036118 | 0.036118 | 0.036118 | 0.0 | 7.20 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.03948 | | | 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 = 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 : 1092387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092387 -514.89624 -514.89624 286.31348 70.597256 134.39993 653.94324 -514.89624 0 1092400 -514.89736 -514.89736 -220.33071 -289.89217 -309.09366 -62.006304 -514.89736 0 1092500 -514.89799 -514.89799 -5.1941917 14.521246 -10.884238 -19.219583 -514.89799 0 1092600 -514.89802 -514.89802 0.75576216 2.6600029 3.6648992 -4.0576157 -514.89802 0 1092700 -514.89802 -514.89802 2.2281291 1.6357231 1.8031341 3.2455301 -514.89802 0 1092800 -514.89802 -514.89802 0.10062709 0.10180636 0.04197254 0.15810238 -514.89802 0 1092851 -514.89802 -514.89802 0.0097966521 0.015197512 0.0088583867 0.0053340578 -514.89802 0 Loop time of 0.447418 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896240363 -514.898016441 -514.898016441 Force two-norm initial, final = 0.551651 1.86827e-05 Force max component initial, final = 0.519433 1.2076e-05 Final line search alpha, max atom move = 1 1.2076e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3644 | 0.3644 | 0.3644 | 0.0 | 81.45 Neigh | 0.033019 | 0.033019 | 0.033019 | 0.0 | 7.38 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 3.07 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03572 | | | 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 = 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 : 1092851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092851 -514.87756 -514.87756 182.68193 -3.6941796 93.140397 458.59958 -514.87756 0 1092900 -514.87826 -514.87826 -67.997664 -120.68413 -42.255016 -41.053847 -514.87826 0 1093000 -514.87835 -514.87835 1.3258205 0.82568752 1.6766053 1.4751688 -514.87835 0 1093100 -514.87835 -514.87835 -0.0083010081 -0.041720466 0.0031340354 0.013683406 -514.87835 0 1093200 -514.87835 -514.87835 -0.0472621 -0.014632196 -0.094840976 -0.032313128 -514.87835 0 1093300 -514.87835 -514.87835 1.0259871e-06 5.7222244e-06 -3.869884e-06 1.2256209e-06 -514.87835 0 1093365 -514.87835 -514.87835 -2.3165027e-06 -2.3458044e-06 -2.5109657e-06 -2.0927381e-06 -514.87835 0 Loop time of 0.480889 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.877558371 -514.878346537 -514.878346537 Force two-norm initial, final = 0.381282 3.20138e-09 Force max component initial, final = 0.364402 1.99567e-09 Final line search alpha, max atom move = 1 1.99567e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40637 | 0.40637 | 0.40637 | 0.0 | 84.50 Neigh | 0.019713 | 0.019713 | 0.019713 | 0.0 | 4.10 Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 2.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.11 Other | | 0.0401 | | | 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 = 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 : 1093365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093365 -514.874 -514.874 95.603986 25.798117 26.648222 234.36562 -514.874 0 1093400 -514.87414 -514.87414 -0.38614259 11.746602 -34.637388 21.732358 -514.87414 0 1093500 -514.87416 -514.87416 -0.18973364 -0.20191623 -0.26153076 -0.10575392 -514.87416 0 1093600 -514.87416 -514.87416 -0.020156906 -0.022042671 -0.012424336 -0.026003712 -514.87416 0 1093629 -514.87416 -514.87416 -0.00090118219 -0.0011709943 -0.0031751768 0.0016426245 -514.87416 0 Loop time of 0.249871 on 1 procs for 264 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 = -514.874002406 -514.874158922 -514.874158922 Force two-norm initial, final = 0.191325 5.65269e-06 Force max component initial, final = 0.186273 2.52392e-06 Final line search alpha, max atom move = 1 2.52392e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20724 | 0.20724 | 0.20724 | 0.0 | 82.94 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 5.61 Comm | 0.0074062 | 0.0074062 | 0.0074062 | 0.0 | 2.96 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.11 Other | | 0.02088 | | | 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 = 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 : 1093629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093629 -514.8849 -514.8849 -22.404033 41.006914 -53.010588 -55.208424 -514.8849 0 1093700 -514.88493 -514.88493 5.8361445 8.850391 11.809427 -3.1513839 -514.88493 0 1093800 -514.88494 -514.88494 -0.044113073 0.0034771008 -0.10461569 -0.031200631 -514.88494 0 1093900 -514.88494 -514.88494 -0.029027224 -0.039196655 -0.035718385 -0.012166632 -514.88494 0 1094000 -514.88494 -514.88494 0.0017150597 -0.045636425 0.045976981 0.0048046229 -514.88494 0 1094005 -514.88494 -514.88494 -0.0062735895 -0.002900825 -0.0091491063 -0.0067708371 -514.88494 0 Loop time of 0.338564 on 1 procs for 376 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 = -514.884898182 -514.884935203 -514.884935203 Force two-norm initial, final = 0.0736944 1.38633e-05 Force max component initial, final = 0.0438845 7.27243e-06 Final line search alpha, max atom move = 1 7.27243e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29198 | 0.29198 | 0.29198 | 0.0 | 86.24 Neigh | 0.0080478 | 0.0080478 | 0.0080478 | 0.0 | 2.38 Comm | 0.0095751 | 0.0095751 | 0.0095751 | 0.0 | 2.83 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.11 Other | | 0.02853 | | | 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: 19510 ave 19510 max 19510 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 : 1094005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094005 -514.90905 -514.90905 -151.52125 41.776073 -133.11843 -363.22139 -514.90905 0 1094100 -514.90959 -514.90959 4.2639918 36.938503 12.402028 -36.548556 -514.90959 0 1094200 -514.90959 -514.90959 0.16273943 -0.72693836 0.73113899 0.48401765 -514.90959 0 1094300 -514.90959 -514.90959 -0.33567582 -0.60265061 -0.55646341 0.15208654 -514.90959 0 1094400 -514.90959 -514.90959 -0.0020030429 -0.02097232 0.019388673 -0.0044254819 -514.90959 0 1094500 -514.90959 -514.90959 -0.00011552707 0.0018279933 -0.0022390613 6.4486695e-05 -514.90959 0 1094579 -514.90959 -514.90959 6.2035525e-05 7.9182731e-05 3.8860715e-05 6.806313e-05 -514.90959 0 Loop time of 0.550688 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909049443 -514.909593975 -514.909593975 Force two-norm initial, final = 0.319994 8.94707e-08 Force max component initial, final = 0.288709 6.29254e-08 Final line search alpha, max atom move = 1 6.29254e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4576 | 0.4576 | 0.4576 | 0.0 | 83.10 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 5.47 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 3.03 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.04559 | | | 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 = 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 : 1094579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094579 -514.94617 -514.94617 -300.07206 -63.028857 -171.07301 -666.11432 -514.94617 0 1094600 -514.94755 -514.94755 -144.8584 -104.35628 -209.45578 -120.76315 -514.94755 0 1094700 -514.94785 -514.94785 -0.71403056 -8.4697523 5.9479668 0.37969387 -514.94785 0 1094800 -514.94785 -514.94785 1.3566091 -2.648748 2.894223 3.8243524 -514.94785 0 1094900 -514.94785 -514.94785 0.22633605 -0.65035082 1.558569 -0.22921006 -514.94785 0 1095000 -514.94785 -514.94785 -0.03318937 0.086380807 -0.041302075 -0.14464684 -514.94785 0 1095100 -514.94785 -514.94785 0.068042719 0.063573556 0.1215911 0.0189635 -514.94785 0 1095112 -514.94785 -514.94785 0.0036466566 0.02874759 -0.01036659 -0.0074410304 -514.94785 0 Loop time of 0.50301 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946168164 -514.947852408 -514.947852408 Force two-norm initial, final = 0.566807 2.54691e-05 Force max component initial, final = 0.529374 2.28386e-05 Final line search alpha, max atom move = 1 2.28386e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41496 | 0.41496 | 0.41496 | 0.0 | 82.50 Neigh | 0.030653 | 0.030653 | 0.030653 | 0.0 | 6.09 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04159 | | | 8.27 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 = 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 : 1095112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095112 -515.0012 -515.0012 -483.28556 -318.23693 -160.40895 -971.2108 -515.0012 0 1095200 -515.0048 -515.0048 9.8106624 13.805042 30.388661 -14.761715 -515.0048 0 1095300 -515.00486 -515.00486 -11.997788 -12.617334 -12.707732 -10.668297 -515.00486 0 1095400 -515.00486 -515.00486 1.212569 2.0305037 0.69256937 0.91463399 -515.00486 0 1095473 -515.00486 -515.00486 0.025187934 0.061361402 0.048651775 -0.034449376 -515.00486 0 Loop time of 0.347945 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 = -515.001204058 -515.004860528 -515.004860528 Force two-norm initial, final = 0.84807 7.47104e-05 Force max component initial, final = 0.77159 4.87285e-05 Final line search alpha, max atom move = 1 4.87285e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27513 | 0.27513 | 0.27513 | 0.0 | 79.07 Neigh | 0.033349 | 0.033349 | 0.033349 | 0.0 | 9.58 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 3.15 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.0281 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1095473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095473 -515.0785 -515.0785 -497.55777 -232.79342 -134.17838 -1125.7015 -515.0785 0 1095500 -515.0827 -515.0827 -28.013654 -62.570307 34.502417 -55.973072 -515.0827 0 1095600 -515.08341 -515.08341 -20.478246 8.2292777 -17.147771 -52.516245 -515.08341 0 1095700 -515.08342 -515.08342 1.4967598 -3.9285315 3.7531932 4.6656178 -515.08342 0 1095800 -515.08342 -515.08342 -0.92721866 1.4064796 0.55403799 -4.7421736 -515.08342 0 1095900 -515.08342 -515.08342 -0.45243083 -1.0989941 -0.04570069 -0.21259765 -515.08342 0 1096000 -515.08342 -515.08342 -0.32077032 -0.14580384 -0.56529625 -0.25121088 -515.08342 0 1096100 -515.08342 -515.08342 -0.04630423 -0.12570527 0.050301773 -0.063509197 -515.08342 0 1096200 -515.08342 -515.08342 -9.4955583e-05 -0.0019525922 0.0023392873 -0.00067156191 -515.08342 0 1096300 -515.08342 -515.08342 -4.1305114e-05 -3.560664e-05 -3.0146519e-05 -5.8162184e-05 -515.08342 0 1096387 -515.08342 -515.08342 -2.1771484e-08 -1.9007448e-08 -4.3270633e-07 3.8639932e-07 -515.08342 0 Loop time of 0.862265 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.078502532 -515.083424694 -515.083424694 Force two-norm initial, final = 0.951894 4.69698e-10 Force max component initial, final = 0.893876 3.43411e-10 Final line search alpha, max atom move = 1 3.43411e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72126 | 0.72126 | 0.72126 | 0.0 | 83.65 Neigh | 0.042494 | 0.042494 | 0.042494 | 0.0 | 4.93 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.97 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.07187 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1096387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096387 -515.17416 -515.17416 -446.70162 -36.472775 -105.08046 -1198.5516 -515.17416 0 1096400 -515.17809 -515.17809 208.83453 -62.077825 646.97099 41.610426 -515.17809 0 1096500 -515.17969 -515.17969 41.259053 16.091256 69.038724 38.64718 -515.17969 0 1096600 -515.1797 -515.1797 -1.4872445 0.11436771 -4.7732005 0.19709918 -515.1797 0 1096700 -515.1797 -515.1797 -0.43559644 -0.48284014 -1.906444 1.0824948 -515.1797 0 1096800 -515.1797 -515.1797 0.015618104 0.041659144 -0.061010628 0.066205797 -515.1797 0 1096874 -515.1797 -515.1797 0.00055398182 -0.00082279435 0.00011562759 0.0023691122 -515.1797 0 Loop time of 0.461483 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 = -515.174161593 -515.179703908 -515.179703908 Force two-norm initial, final = 0.993426 5.6301e-06 Force max component initial, final = 0.951216 1.88032e-06 Final line search alpha, max atom move = 1 1.88032e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 81.18 Neigh | 0.03449 | 0.03449 | 0.03449 | 0.0 | 7.47 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.03747 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1096874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096874 -515.28189 -515.28189 -403.12331 105.76693 -74.551216 -1240.5857 -515.28189 0 1096900 -515.28704 -515.28704 106.997 122.82935 117.04508 81.116576 -515.28704 0 1097000 -515.28778 -515.28778 16.498108 21.34847 -1.1705445 29.316399 -515.28778 0 1097100 -515.28779 -515.28779 -3.4284619 -3.3960927 -4.7307469 -2.158546 -515.28779 0 1097200 -515.28779 -515.28779 -0.15262552 -0.1472257 -0.013446527 -0.29720434 -515.28779 0 1097300 -515.28779 -515.28779 -0.056520533 -0.25201126 -0.0619794 0.14442906 -515.28779 0 1097318 -515.28779 -515.28779 0.0021423625 0.0085440669 -0.011872607 0.0097556278 -515.28779 0 Loop time of 0.40946 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28188681 -515.287789931 -515.287789931 Force two-norm initial, final = 1.03162 1.69487e-05 Force max component initial, final = 0.984093 9.4141e-06 Final line search alpha, max atom move = 1 9.4141e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32843 | 0.32843 | 0.32843 | 0.0 | 80.21 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 8.67 Comm | 0.012855 | 0.012855 | 0.012855 | 0.0 | 3.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.03218 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1097318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097318 -515.39521 -515.39521 -373.99499 174.55874 -42.931041 -1253.6127 -515.39521 0 1097400 -515.40114 -515.40114 -16.620324 -22.803359 -128.10068 101.04306 -515.40114 0 1097500 -515.40122 -515.40122 1.4421081 0.073088872 -1.8521532 6.1053887 -515.40122 0 1097600 -515.40122 -515.40122 0.061200514 -0.67828815 0.047943123 0.81394657 -515.40122 0 1097700 -515.40122 -515.40122 0.001918969 0.002036492 0.014441022 -0.010720607 -515.40122 0 1097712 -515.40122 -515.40122 -0.010549687 -0.011590092 -0.0087763001 -0.011282669 -515.40122 0 Loop time of 0.368389 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.395206133 -515.401224903 -515.401224903 Force two-norm initial, final = 1.04942 1.46283e-05 Force max component initial, final = 0.99399 9.18452e-06 Final line search alpha, max atom move = 1 9.18452e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29768 | 0.29768 | 0.29768 | 0.0 | 80.81 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 7.83 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.16 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.02976 | | | 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: 19510 ave 19510 max 19510 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 : 1097712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097712 -515.50857 -515.50857 -437.59114 36.683829 -61.518884 -1287.9384 -515.50857 0 1097800 -515.51495 -515.51495 -8.7245506 -17.16793 15.285447 -24.291169 -515.51495 0 1097900 -515.51502 -515.51502 -4.3754338 8.4656988 -9.6328173 -11.959183 -515.51502 0 1098000 -515.51502 -515.51502 -1.3429837 -3.2492747 0.26258657 -1.0422628 -515.51502 0 1098100 -515.51502 -515.51502 -0.038402517 -0.36279129 -0.048261072 0.29584481 -515.51502 0 1098200 -515.51502 -515.51502 -0.50756931 -0.96115092 -0.42306715 -0.13848986 -515.51502 0 1098300 -515.51502 -515.51502 -0.024739324 -0.034499964 -0.03947732 -0.00024068603 -515.51502 0 1098379 -515.51502 -515.51502 0.011361942 0.028244643 -0.0039770718 0.0098182561 -515.51502 0 Loop time of 0.620906 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508566933 -515.515021441 -515.515021441 Force two-norm initial, final = 1.07184 2.4675e-05 Force max component initial, final = 1.0208 2.23737e-05 Final line search alpha, max atom move = 1 2.23737e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50704 | 0.50704 | 0.50704 | 0.0 | 81.66 Neigh | 0.042828 | 0.042828 | 0.042828 | 0.0 | 6.90 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.10 Other | | 0.05089 | | | 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 = 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 : 1098379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098379 -515.62098 -515.62098 -563.73518 -154.58838 -69.635527 -1466.9816 -515.62098 0 1098400 -515.62733 -515.62733 -59.811674 -108.45413 -70.080066 -0.90082502 -515.62733 0 1098500 -515.62891 -515.62891 -6.8134533 13.500379 3.2152409 -37.15598 -515.62891 0 1098600 -515.62894 -515.62894 -0.85088055 -1.0094758 0.49219567 -2.0353615 -515.62894 0 1098700 -515.62895 -515.62895 0.20827589 0.36822536 0.0064792762 0.25012304 -515.62895 0 1098800 -515.62895 -515.62895 0.0068676326 0.0059622832 0.0058581016 0.0087825129 -515.62895 0 1098900 -515.62895 -515.62895 0.0001121926 0.00021881227 5.777153e-06 0.00011198837 -515.62895 0 1098931 -515.62895 -515.62895 -1.0165009e-06 1.9113798e-05 -1.3124352e-05 -9.0389482e-06 -515.62895 0 Loop time of 0.509478 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620984159 -515.628945136 -515.628945136 Force two-norm initial, final = 1.21765 1.99496e-08 Force max component initial, final = 1.16221 1.51332e-08 Final line search alpha, max atom move = 1 1.51332e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41058 | 0.41058 | 0.41058 | 0.0 | 80.59 Neigh | 0.041754 | 0.041754 | 0.041754 | 0.0 | 8.20 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.11 Other | | 0.04047 | | | 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 = 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 : 1098931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098931 -515.73218 -515.73218 -588.55 -188.0748 -0.76983518 -1576.8054 -515.73218 0 1099000 -515.73987 -515.73987 36.449268 116.40151 33.665672 -40.719376 -515.73987 0 1099100 -515.74024 -515.74024 -0.45376879 -10.662002 2.962622 6.3380737 -515.74024 0 1099200 -515.74024 -515.74024 2.4763373 1.6182756 1.0218631 4.7888732 -515.74024 0 1099300 -515.74024 -515.74024 0.6894324 1.2745985 0.85592858 -0.062229872 -515.74024 0 1099400 -515.74024 -515.74024 0.25579347 0.13950349 1.0160557 -0.38817877 -515.74024 0 1099500 -515.74024 -515.74024 -0.053928911 -0.052527743 -0.058268283 -0.050990709 -515.74024 0 1099600 -515.74024 -515.74024 0.0069356019 0.01487412 -0.018287111 0.024219796 -515.74024 0 1099656 -515.74024 -515.74024 -0.006074939 -0.0054894792 -0.0047756882 -0.0079596496 -515.74024 0 Loop time of 0.680213 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 = -515.732182909 -515.740242306 -515.740242306 Force two-norm initial, final = 1.29878 8.54706e-06 Force max component initial, final = 1.24853 6.30351e-06 Final line search alpha, max atom move = 1 6.30351e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56829 | 0.56829 | 0.56829 | 0.0 | 83.55 Neigh | 0.031723 | 0.031723 | 0.031723 | 0.0 | 4.66 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 3.02 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.05873 | | | 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: 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 = 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 : 1099656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099656 -515.83179 -515.83179 -480.17784 -173.8568 75.025216 -1341.7019 -515.83179 0 1099700 -515.83649 -515.83649 56.016324 81.6457 41.489673 44.913598 -515.83649 0 1099800 -515.83688 -515.83688 -1.2265186 -7.6355093 0.32786661 3.6280868 -515.83688 0 1099900 -515.83688 -515.83688 -1.5173267 2.183222 -1.454736 -5.2804659 -515.83688 0 1100000 -515.83688 -515.83688 -0.1599874 -0.13060803 -0.017842509 -0.33151167 -515.83688 0 1100100 -515.83688 -515.83688 0.00057873017 0.0091711359 -0.00032370067 -0.0071112447 -515.83688 0 1100139 -515.83688 -515.83688 0.0037167067 0.0051755943 0.0020408894 0.0039336364 -515.83688 0 Loop time of 0.468148 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83179337 -515.836884703 -515.836884703 Force two-norm initial, final = 1.10646 5.39939e-06 Force max component initial, final = 1.06179 4.09399e-06 Final line search alpha, max atom move = 1 4.09399e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37972 | 0.37972 | 0.37972 | 0.0 | 81.11 Neigh | 0.033632 | 0.033632 | 0.033632 | 0.0 | 7.18 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.14 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.03947 | | | 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: 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 = 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 : 1100139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100139 -515.90353 -515.90353 -326.92112 -189.1782 149.08814 -940.67331 -515.90353 0 1100200 -515.90591 -515.90591 -16.780068 -17.500849 -17.018501 -15.820853 -515.90591 0 1100300 -515.90599 -515.90599 -1.1692446 -0.02836388 -3.6913061 0.21193631 -515.90599 0 1100400 -515.90599 -515.90599 1.0603541 3.1118981 0.45791697 -0.38875273 -515.90599 0 1100500 -515.90599 -515.90599 -1.0430562 -1.1527914 0.82454945 -2.8009266 -515.90599 0 1100600 -515.90599 -515.90599 -0.092531475 0.039706448 -0.1486655 -0.16863538 -515.90599 0 1100700 -515.90599 -515.90599 -8.6646783e-05 -0.0001410345 -0.00014376672 2.486087e-05 -515.90599 0 1100800 -515.90599 -515.90599 -5.1736505e-06 -5.1212666e-05 5.1810458e-05 -1.6118744e-05 -515.90599 0 1100863 -515.90599 -515.90599 1.2014736e-06 7.0565687e-06 -3.6818728e-06 2.2972484e-07 -515.90599 0 Loop time of 0.72147 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903531647 -515.905992205 -515.905992205 Force two-norm initial, final = 0.792732 6.53156e-09 Force max component initial, final = 0.744149 5.58087e-09 Final line search alpha, max atom move = 1 5.58087e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59156 | 0.59156 | 0.59156 | 0.0 | 81.99 Neigh | 0.043986 | 0.043986 | 0.043986 | 0.0 | 6.10 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.13 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.06245 | | | 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: 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 = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100863 -515.93958 -515.93958 -264.87511 -349.5313 127.20878 -572.3028 -515.93958 0 1100900 -515.94041 -515.94041 -6.1592836 -6.69073 -9.3545153 -2.4326054 -515.94041 0 1101000 -515.94047 -515.94047 -6.387291 -5.4946875 -13.058443 -0.60874194 -515.94047 0 1101100 -515.94047 -515.94047 0.48828779 -0.075837905 0.41986149 1.1208398 -515.94047 0 1101200 -515.94047 -515.94047 0.10268911 -0.061216317 0.27086102 0.098422634 -515.94047 0 1101300 -515.94047 -515.94047 0.099826387 0.15298254 0.061795253 0.084701367 -515.94047 0 1101361 -515.94047 -515.94047 -0.00096930489 0.00017562445 -0.0012972857 -0.0017862534 -515.94047 0 Loop time of 0.488835 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.939579084 -515.940471865 -515.940471865 Force two-norm initial, final = 0.552879 4.49683e-06 Force max component initial, final = 0.452627 1.41275e-06 Final line search alpha, max atom move = 1 1.41275e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40877 | 0.40877 | 0.40877 | 0.0 | 83.62 Neigh | 0.022097 | 0.022097 | 0.022097 | 0.0 | 4.52 Comm | 0.014646 | 0.014646 | 0.014646 | 0.0 | 3.00 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.04269 | | | 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: 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 = 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 : 1101361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101361 -515.94027 -515.94027 -208.27884 -504.93618 99.527753 -219.42809 -515.94027 0 1101400 -515.94041 -515.94041 -4.2369894 -3.9369262 -3.1563331 -5.6177089 -515.94041 0 1101500 -515.94042 -515.94042 0.5141495 1.9668965 0.73344761 -1.1578956 -515.94042 0 1101562 -515.94042 -515.94042 0.015863821 -0.023737675 0.011526649 0.05980249 -515.94042 0 Loop time of 0.204745 on 1 procs for 201 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940267226 -515.940418822 -515.940418822 Force two-norm initial, final = 0.444351 7.19809e-05 Force max component initial, final = 0.399275 4.72848e-05 Final line search alpha, max atom move = 1 4.72848e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16842 | 0.16842 | 0.16842 | 0.0 | 82.26 Neigh | 0.011922 | 0.011922 | 0.011922 | 0.0 | 5.82 Comm | 0.0064154 | 0.0064154 | 0.0064154 | 0.0 | 3.13 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.11 Other | | 0.01773 | | | 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: 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 = 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 : 1101562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101562 -515.9094 -515.9094 -80.190033 -526.73633 145.07291 141.09331 -515.9094 0 1101600 -515.90953 -515.90953 0.47328399 1.4836536 0.73606094 -0.79986255 -515.90953 0 1101700 -515.90953 -515.90953 0.032435894 -0.25540893 0.053298217 0.2994184 -515.90953 0 1101800 -515.90953 -515.90953 -0.19470681 0.23465491 -0.66523042 -0.15354493 -515.90953 0 1101840 -515.90953 -515.90953 -0.0080375532 -0.044516 -0.014507928 0.034911269 -515.90953 0 Loop time of 0.277027 on 1 procs for 278 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 = -515.909397538 -515.909534295 -515.909534295 Force two-norm initial, final = 0.448158 5.72125e-05 Force max component initial, final = 0.416461 3.52032e-05 Final line search alpha, max atom move = 1 3.52032e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23744 | 0.23744 | 0.23744 | 0.0 | 85.71 Neigh | 0.0066032 | 0.0066032 | 0.0066032 | 0.0 | 2.38 Comm | 0.008044 | 0.008044 | 0.008044 | 0.0 | 2.90 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.10 Other | | 0.02459 | | | 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: 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 = 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 : 1101840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101840 -515.854 -515.854 81.657813 -439.59025 213.87455 470.68913 -515.854 0 1101900 -515.85474 -515.85474 1.9915771 23.549821 -9.5753129 -7.9997771 -515.85474 0 1102000 -515.85476 -515.85476 0.2108897 1.8663131 -1.7392567 0.50561268 -515.85476 0 1102100 -515.85476 -515.85476 -0.039803728 -0.024668528 -0.029684543 -0.065058114 -515.85476 0 1102127 -515.85476 -515.85476 -0.026378831 0.023783171 -0.12259698 0.019677316 -515.85476 0 Loop time of 0.315342 on 1 procs for 287 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 = -515.853997197 -515.854759962 -515.854759962 Force two-norm initial, final = 0.549561 0.000102542 Force max component initial, final = 0.372135 9.69238e-05 Final line search alpha, max atom move = 1 9.69238e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25375 | 0.25375 | 0.25375 | 0.0 | 80.47 Neigh | 0.019672 | 0.019672 | 0.019672 | 0.0 | 6.24 Comm | 0.0089333 | 0.0089333 | 0.0089333 | 0.0 | 2.83 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.10 Other | | 0.03262 | | | 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: 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 : 1102127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102127 -515.91351 -515.91351 -370.25826 -127.18492 -210.15842 -773.43144 -515.91351 0 1102200 -515.91521 -515.91521 3.5492361 -11.469515 -25.519482 47.636706 -515.91521 0 1102300 -515.91528 -515.91528 -4.1776471 -6.9251966 -1.1124515 -4.4952933 -515.91528 0 1102400 -515.91528 -515.91528 -0.16148372 -1.8459361 0.31739896 1.0440859 -515.91528 0 1102500 -515.91528 -515.91528 0.20691015 0.26831843 0.041503659 0.31090836 -515.91528 0 1102600 -515.91528 -515.91528 0.0332182 0.041782107 0.023900866 0.033971626 -515.91528 0 1102700 -515.91528 -515.91528 0.089801805 0.17677752 0.024785427 0.067842468 -515.91528 0 1102800 -515.91528 -515.91528 0.088943141 0.13051282 0.091778432 0.044538172 -515.91528 0 1102839 -515.91528 -515.91528 0.011713617 -0.036279688 -0.041745397 0.11316594 -515.91528 0 Loop time of 0.691429 on 1 procs for 712 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 = -515.913508913 -515.915277348 -515.915277348 Force two-norm initial, final = 0.666332 0.00010039 Force max component initial, final = 0.611536 8.9478e-05 Final line search alpha, max atom move = 1 8.9478e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57405 | 0.57405 | 0.57405 | 0.0 | 83.02 Neigh | 0.040984 | 0.040984 | 0.040984 | 0.0 | 5.93 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 2.92 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.05538 | | | 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: 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 = 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 : 1102839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102839 -515.85234 -515.85234 233.17662 -291.99065 333.02817 658.49234 -515.85234 0 1102900 -515.85365 -515.85365 6.9114748 -35.421582 88.395289 -32.239283 -515.85365 0 1103000 -515.85368 -515.85368 -2.1516168 -3.4678374 -1.0181712 -1.9688417 -515.85368 0 1103100 -515.85368 -515.85368 -1.5570029 -0.27262544 -0.24825176 -4.1501316 -515.85368 0 1103200 -515.85368 -515.85368 0.074528417 -0.053435118 0.16616204 0.11085833 -515.85368 0 1103280 -515.85368 -515.85368 0.030093921 0.037075379 0.045857536 0.007348847 -515.85368 0 Loop time of 0.408302 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852339216 -515.853681156 -515.853681156 Force two-norm initial, final = 0.647451 4.7468e-05 Force max component initial, final = 0.520525 3.62514e-05 Final line search alpha, max atom move = 1 3.62514e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33781 | 0.33781 | 0.33781 | 0.0 | 82.74 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 5.89 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03352 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103280 -515.78459 -515.78459 394.02744 -48.222644 358.26842 872.03654 -515.78459 0 1103300 -515.78648 -515.78648 -18.369751 -22.528201 -25.284903 -7.2961488 -515.78648 0 1103400 -515.78684 -515.78684 4.3702946 3.200268 5.6594668 4.2511491 -515.78684 0 1103500 -515.78685 -515.78685 0.26254754 0.95725983 -0.77733465 0.60771746 -515.78685 0 1103600 -515.78685 -515.78685 0.17443471 1.0638911 -0.18783956 -0.35274735 -515.78685 0 1103700 -515.78685 -515.78685 0.1300387 0.10121796 0.11598547 0.17291268 -515.78685 0 1103746 -515.78685 -515.78685 0.0012225088 -0.0029502219 0.0019692907 0.0046484576 -515.78685 0 Loop time of 0.449983 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78459087 -515.786847689 -515.786847689 Force two-norm initial, final = 0.773763 1.59252e-05 Force max component initial, final = 0.689444 4.55518e-06 Final line search alpha, max atom move = 1 4.55518e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35576 | 0.35576 | 0.35576 | 0.0 | 79.06 Neigh | 0.043655 | 0.043655 | 0.043655 | 0.0 | 9.70 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 3.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.03574 | | | 7.94 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 = 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 : 1103746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103746 -515.72327 -515.72327 476.15235 111.67682 336.31268 980.46756 -515.72327 0 1103800 -515.72587 -515.72587 53.41168 220.52245 -89.969379 29.681973 -515.72587 0 1103900 -515.72602 -515.72602 -2.4722815 -3.2566836 -1.2547541 -2.9054068 -515.72602 0 1104000 -515.72602 -515.72602 -1.2004536 -0.68424542 -2.3745597 -0.54255575 -515.72602 0 1104100 -515.72602 -515.72602 0.00067128382 0.017608467 -0.0070070009 -0.0085876149 -515.72602 0 1104151 -515.72602 -515.72602 0.050916799 0.0063654594 0.036584164 0.10980077 -515.72602 0 Loop time of 0.382976 on 1 procs for 405 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 = -515.723267418 -515.726017304 -515.726017304 Force two-norm initial, final = 0.852421 9.20481e-05 Force max component initial, final = 0.775393 8.68362e-05 Final line search alpha, max atom move = 1 8.68362e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31129 | 0.31129 | 0.31129 | 0.0 | 81.28 Neigh | 0.027814 | 0.027814 | 0.027814 | 0.0 | 7.26 Comm | 0.01192 | 0.01192 | 0.01192 | 0.0 | 3.11 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.11 Other | | 0.03148 | | | 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: 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 : 1104151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104151 -515.67417 -515.67417 439.21444 84.15459 263.58165 969.90708 -515.67417 0 1104200 -515.67656 -515.67656 -3.9997992 -8.5601945 0.52023964 -3.9594428 -515.67656 0 1104300 -515.67673 -515.67673 -1.2962989 -2.1188028 -1.5934462 -0.17664771 -515.67673 0 1104400 -515.67673 -515.67673 4.2195575 2.8327453 6.5323438 3.2935833 -515.67673 0 1104500 -515.67673 -515.67673 -0.072005298 0.16134792 0.38569679 -0.7630606 -515.67673 0 1104542 -515.67673 -515.67673 -0.021006232 -0.018016033 -0.0049106798 -0.040091984 -515.67673 0 Loop time of 0.349555 on 1 procs for 391 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674174981 -515.676727571 -515.676727571 Force two-norm initial, final = 0.821591 3.87517e-05 Force max component initial, final = 0.767315 3.17169e-05 Final line search alpha, max atom move = 1 3.17169e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2877 | 0.2877 | 0.2877 | 0.0 | 82.31 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 6.43 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 3.05 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.11 Other | | 0.02824 | | | 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: 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 = 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 : 1104542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104542 -515.63964 -515.63964 419.67526 98.695501 225.36755 934.96272 -515.63964 0 1104600 -515.64165 -515.64165 -32.499187 -16.310412 -4.5216592 -76.66549 -515.64165 0 1104700 -515.6418 -515.6418 5.4036633 10.539046 -7.6732132 13.345157 -515.6418 0 1104800 -515.6418 -515.6418 -0.63468541 -2.8374191 -1.2418674 2.1752303 -515.6418 0 1104900 -515.6418 -515.6418 -0.00017966042 0.018211213 -0.0025461874 -0.016204007 -515.6418 0 1104974 -515.6418 -515.6418 -6.7892897e-06 -0.00067134459 0.00071907473 -6.8098017e-05 -515.6418 0 Loop time of 0.416903 on 1 procs for 432 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 = -515.63963809 -515.641800827 -515.641800827 Force two-norm initial, final = 0.782913 8.01724e-07 Force max component initial, final = 0.739915 5.69279e-07 Final line search alpha, max atom move = 1 5.69279e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32816 | 0.32816 | 0.32816 | 0.0 | 78.71 Neigh | 0.042455 | 0.042455 | 0.042455 | 0.0 | 10.18 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.09 Other | | 0.03261 | | | 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: 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 = 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 : 1104974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104974 -515.61839 -515.61839 265.33354 -109.00529 142.83012 762.17578 -515.61839 0 1105000 -515.6195 -515.6195 -14.277463 41.471874 28.961907 -113.26617 -515.6195 0 1105100 -515.61971 -515.61971 -2.5559632 5.625889 -19.239368 5.9455899 -515.61971 0 1105200 -515.61972 -515.61972 1.6122427 1.575776 0.52525662 2.7356955 -515.61972 0 1105300 -515.61972 -515.61972 0.30731374 0.62287892 -0.36045855 0.65952086 -515.61972 0 1105400 -515.61972 -515.61972 0.29852481 0.20289542 0.51603826 0.17664076 -515.61972 0 1105500 -515.61972 -515.61972 0.0049687606 -0.008514537 0.0035514589 0.01986936 -515.61972 0 1105506 -515.61972 -515.61972 0.00098322148 0.00066160523 0.00041971289 0.0018683463 -515.61972 0 Loop time of 0.462727 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618393498 -515.619717755 -515.619717755 Force two-norm initial, final = 0.630156 3.76227e-06 Force max component initial, final = 0.603385 1.47898e-06 Final line search alpha, max atom move = 1 1.47898e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37842 | 0.37842 | 0.37842 | 0.0 | 81.78 Neigh | 0.033696 | 0.033696 | 0.033696 | 0.0 | 7.28 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 3.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03579 | | | 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: 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 = 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 : 1105506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105506 -515.60797 -515.60797 223.36603 -35.22402 92.001098 613.32101 -515.60797 0 1105600 -515.60867 -515.60867 -1.5180529 3.8368673 6.1985782 -14.589604 -515.60867 0 1105700 -515.60867 -515.60867 -0.651786 -2.1447811 -0.7651492 0.95457231 -515.60867 0 1105800 -515.60867 -515.60867 -0.010603766 0.31255653 0.08697319 -0.43134102 -515.60867 0 1105900 -515.60867 -515.60867 0.014581797 0.099227471 0.094449047 -0.14993113 -515.60867 0 1105966 -515.60867 -515.60867 -0.0034073274 -0.0060709391 -0.0016225663 -0.0025284769 -515.60867 0 Loop time of 0.396945 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607965944 -515.608670823 -515.608670823 Force two-norm initial, final = 0.497515 6.5341e-06 Force max component initial, final = 0.485662 4.80837e-06 Final line search alpha, max atom move = 1 4.80837e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32677 | 0.32677 | 0.32677 | 0.0 | 82.32 Neigh | 0.026666 | 0.026666 | 0.026666 | 0.0 | 6.72 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 3.02 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.10 Other | | 0.03105 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1105966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105966 -515.60822 -515.60822 165.14424 57.740678 30.213063 407.47897 -515.60822 0 1106000 -515.60844 -515.60844 0.076066631 3.3268313 1.6765941 -4.7752255 -515.60844 0 1106100 -515.60847 -515.60847 3.4980617 6.9234201 0.55638635 3.0143786 -515.60847 0 1106200 -515.60847 -515.60847 -0.89865585 -1.9924576 -2.6145792 1.9110693 -515.60847 0 1106300 -515.60847 -515.60847 -0.32609308 -1.7655127 -0.20658895 0.99382241 -515.60847 0 1106400 -515.60847 -515.60847 0.055862041 0.058471263 0.054137858 0.054977004 -515.60847 0 1106500 -515.60847 -515.60847 0.001284875 0.00072085456 0.0024808813 0.00065288923 -515.60847 0 1106600 -515.60847 -515.60847 4.5944396e-05 6.9970667e-05 4.3235055e-05 2.4627466e-05 -515.60847 0 1106632 -515.60847 -515.60847 -7.8603937e-05 -9.7359971e-05 -3.5887255e-05 -0.00010256459 -515.60847 0 Loop time of 0.556878 on 1 procs for 666 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 = -515.60822241 -515.608471581 -515.608471581 Force two-norm initial, final = 0.328934 1.15779e-07 Force max component initial, final = 0.322725 8.12293e-08 Final line search alpha, max atom move = 1 8.12293e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47547 | 0.47547 | 0.47547 | 0.0 | 85.38 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 3.71 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 2.88 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.04402 | | | 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 = 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 : 1106632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106632 -515.61808 -515.61808 114.29443 145.23868 -24.316629 221.96124 -515.61808 0 1106700 -515.61815 -515.61815 3.4701636 3.7560711 3.8716473 2.7827726 -515.61815 0 1106800 -515.61815 -515.61815 0.037927966 0.21861028 -0.23611741 0.13129103 -515.61815 0 1106900 -515.61815 -515.61815 0.08828398 0.030970548 0.13954122 0.094340171 -515.61815 0 1107000 -515.61815 -515.61815 -0.028942212 -0.015352634 -0.044458199 -0.027015805 -515.61815 0 1107008 -515.61815 -515.61815 -0.048910812 -0.055434242 -0.039708498 -0.051589695 -515.61815 0 Loop time of 0.314365 on 1 procs for 376 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 = -515.618083029 -515.618154186 -515.618154186 Force two-norm initial, final = 0.213056 6.85487e-05 Force max component initial, final = 0.175816 4.39109e-05 Final line search alpha, max atom move = 1 4.39109e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.269 | 0.269 | 0.269 | 0.0 | 85.57 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 3.45 Comm | 0.0089369 | 0.0089369 | 0.0089369 | 0.0 | 2.84 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.10 Other | | 0.02519 | | | 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 = 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 : 1107008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107008 -515.63635 -515.63635 69.230299 190.90539 -68.208432 84.993941 -515.63635 0 1107100 -515.63645 -515.63645 0.076767766 0.116655 -0.16383831 0.2774866 -515.63645 0 1107200 -515.63645 -515.63645 0.046871715 0.037345704 0.039351783 0.063917659 -515.63645 0 1107287 -515.63645 -515.63645 -0.00018709837 -0.00012773071 0.00066859548 -0.0011021599 -515.63645 0 Loop time of 0.23064 on 1 procs for 279 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 = -515.63634541 -515.636446803 -515.636446803 Force two-norm initial, final = 0.183339 1.03882e-06 Force max component initial, final = 0.151228 8.73101e-07 Final line search alpha, max atom move = 1 8.73101e-07 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 88.10 Neigh | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.68 Comm | 0.0063756 | 0.0063756 | 0.0063756 | 0.0 | 2.76 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.0192 | | | 8.32 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: 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107287 -515.66384 -515.66384 -82.710824 -11.39088 -117.75726 -118.98433 -515.66384 0 1107300 -515.6642 -515.6642 5.8408005 29.506604 -40.192566 28.208364 -515.6642 0 1107400 -515.66423 -515.66423 -0.81410372 0.62856667 -2.3751285 -0.69574929 -515.66423 0 1107500 -515.66423 -515.66423 -0.13489003 -0.18050533 0.17416691 -0.39833167 -515.66423 0 1107579 -515.66423 -515.66423 0.057126823 -0.057670106 0.10059817 0.12845241 -515.66423 0 Loop time of 0.24402 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663844725 -515.664234558 -515.664234558 Force two-norm initial, final = 0.168424 0.000140309 Force max component initial, final = 0.0942579 0.000101755 Final line search alpha, max atom move = 1 0.000101755 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 85.70 Neigh | 0.0078783 | 0.0078783 | 0.0078783 | 0.0 | 3.23 Comm | 0.0069513 | 0.0069513 | 0.0069513 | 0.0 | 2.85 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.11 Other | | 0.01974 | | | 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: 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 = 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 : 1107579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107579 -515.70216 -515.70216 -174.89294 -65.61407 -157.41839 -301.64636 -515.70216 0 1107600 -515.70288 -515.70288 -17.628462 -10.11924 -11.508631 -31.257515 -515.70288 0 1107700 -515.70295 -515.70295 4.2376766 6.0300904 0.87635016 5.8065892 -515.70295 0 1107800 -515.70295 -515.70295 0.45243522 0.67295351 -1.6236239 2.307976 -515.70295 0 1107900 -515.70295 -515.70295 0.25588946 0.47902907 -0.44320856 0.73184786 -515.70295 0 1108000 -515.70295 -515.70295 -0.037966121 -0.018627954 0.0079298095 -0.10320022 -515.70295 0 1108100 -515.70295 -515.70295 -0.00013692545 -0.00018782508 -5.7604304e-05 -0.00016534698 -515.70295 0 1108135 -515.70295 -515.70295 3.7763577e-05 1.9658886e-05 5.9315617e-05 3.4316228e-05 -515.70295 0 Loop time of 0.500464 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702157009 -515.702948946 -515.702948946 Force two-norm initial, final = 0.306213 5.8274e-08 Force max component initial, final = 0.238941 4.69793e-08 Final line search alpha, max atom move = 1 4.69793e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 84.91 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 3.72 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.90 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.11 Other | | 0.04174 | | | 8.34 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 = 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 : 1108135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108135 -515.74929 -515.74929 -275.93219 -130.74552 -213.004 -484.04704 -515.74929 0 1108200 -515.75052 -515.75052 -24.89697 -22.199306 -56.167735 3.676133 -515.75052 0 1108300 -515.75054 -515.75054 -0.48480657 -0.96012885 -0.87622869 0.38193782 -515.75054 0 1108400 -515.75054 -515.75054 -0.32309493 -0.26163131 0.1547404 -0.86239388 -515.75054 0 1108500 -515.75054 -515.75054 0.021716418 -0.027706753 -0.004872001 0.097728008 -515.75054 0 1108600 -515.75054 -515.75054 -0.0016205748 -0.011320255 0.0010065886 0.0054519422 -515.75054 0 1108649 -515.75054 -515.75054 -0.038188161 -0.017610209 -0.036183431 -0.060770843 -515.75054 0 Loop time of 0.451786 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749289419 -515.750541392 -515.750541392 Force two-norm initial, final = 0.460392 5.81769e-05 Force max component initial, final = 0.383368 4.81282e-05 Final line search alpha, max atom move = 1 4.81282e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37857 | 0.37857 | 0.37857 | 0.0 | 83.79 Neigh | 0.023354 | 0.023354 | 0.023354 | 0.0 | 5.17 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 2.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.03609 | | | 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 = 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 : 1108649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108649 -515.80199 -515.80199 -288.90242 -62.308306 -237.50241 -566.89654 -515.80199 0 1108700 -515.80327 -515.80327 -4.859533 11.088042 -20.572053 -5.0945879 -515.80327 0 1108800 -515.80332 -515.80332 1.2274818 2.6242711 3.1755785 -2.1174043 -515.80332 0 1108900 -515.80332 -515.80332 1.2615451 3.53061 0.63115075 -0.37712533 -515.80332 0 1109000 -515.80332 -515.80332 0.20625345 0.18326141 0.242636 0.19286293 -515.80332 0 1109100 -515.80332 -515.80332 0.007602795 0.0074968477 0.015786459 -0.00047492165 -515.80332 0 1109200 -515.80332 -515.80332 0.0007641223 -0.0037156959 0.00064664033 0.0053614224 -515.80332 0 1109267 -515.80332 -515.80332 -6.6258524e-05 -5.3332993e-05 -0.00045209218 0.0003066496 -515.80332 0 Loop time of 0.534716 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801987455 -515.803322066 -515.803322066 Force two-norm initial, final = 0.514881 4.72431e-07 Force max component initial, final = 0.44889 3.57926e-07 Final line search alpha, max atom move = 1 3.57926e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45431 | 0.45431 | 0.45431 | 0.0 | 84.96 Neigh | 0.021791 | 0.021791 | 0.021791 | 0.0 | 4.08 Comm | 0.015427 | 0.015427 | 0.015427 | 0.0 | 2.89 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04252 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1109267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109267 -515.85149 -515.85149 -179.53292 154.69364 -211.89562 -481.3968 -515.85149 0 1109300 -515.85231 -515.85231 -12.660355 -18.035352 -13.664564 -6.2811508 -515.85231 0 1109400 -515.85236 -515.85236 5.6451587 3.9685156 7.5794353 5.3875251 -515.85236 0 1109500 -515.85236 -515.85236 -0.66988744 -1.0241056 -1.3185787 0.33302197 -515.85236 0 1109556 -515.85236 -515.85236 -0.0033361623 -0.01051966 -0.005478335 0.0059895076 -515.85236 0 Loop time of 0.25982 on 1 procs for 289 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85149382 -515.852364171 -515.852364171 Force two-norm initial, final = 0.451974 2.53516e-05 Force max component initial, final = 0.381108 8.32602e-06 Final line search alpha, max atom move = 1 8.32602e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21301 | 0.21301 | 0.21301 | 0.0 | 81.99 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 7.12 Comm | 0.0079007 | 0.0079007 | 0.0079007 | 0.0 | 3.04 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.10 Other | | 0.02008 | | | 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 = 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 : 1109556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109556 -515.8872 -515.8872 -23.733721 344.04311 -152.99431 -262.24996 -515.8872 0 1109600 -515.88748 -515.88748 -5.2554318 -13.785046 9.780307 -11.761557 -515.88748 0 1109700 -515.88749 -515.88749 -0.17175941 -0.22868186 -1.1903248 0.90372846 -515.88749 0 1109800 -515.88749 -515.88749 -0.15519538 0.32003962 -0.62916024 -0.15646552 -515.88749 0 1109900 -515.88749 -515.88749 -0.074763099 0.038096694 -0.13507917 -0.12730682 -515.88749 0 1109946 -515.88749 -515.88749 -0.0044992928 0.0066111517 -0.010351099 -0.0097579314 -515.88749 0 Loop time of 0.332362 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887202059 -515.887492752 -515.887492752 Force two-norm initial, final = 0.369639 1.28705e-05 Force max component initial, final = 0.272331 8.19398e-06 Final line search alpha, max atom move = 1 8.19398e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28044 | 0.28044 | 0.28044 | 0.0 | 84.38 Neigh | 0.015824 | 0.015824 | 0.015824 | 0.0 | 4.76 Comm | 0.0096478 | 0.0096478 | 0.0096478 | 0.0 | 2.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.10 Other | | 0.02604 | | | 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 = 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 : 1109946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109946 -515.90078 -515.90078 111.71911 435.51987 -88.404847 -11.957703 -515.90078 0 1110000 -515.90082 -515.90082 0.38607693 0.28392382 -0.14915254 1.0234595 -515.90082 0 1110100 -515.90082 -515.90082 -0.0015603464 0.00071736106 0.025584021 -0.030982421 -515.90082 0 1110174 -515.90082 -515.90082 -0.014207 -0.020696994 -0.013012204 -0.0089118015 -515.90082 0 Loop time of 0.191815 on 1 procs for 228 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900781327 -515.900815254 -515.900815254 Force two-norm initial, final = 0.351886 2.45365e-05 Force max component initial, final = 0.344726 1.63803e-05 Final line search alpha, max atom move = 1 1.63803e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1697 | 0.1697 | 0.1697 | 0.0 | 88.47 Neigh | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.39 Comm | 0.0051415 | 0.0051415 | 0.0051415 | 0.0 | 2.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.11 Other | | 0.01599 | | | 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 = 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 : 1110174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110174 -515.88787 -515.88787 165.84765 402.20737 -48.48224 143.81782 -515.88787 0 1110200 -515.88808 -515.88808 -7.634682 1.3065631 -9.0934019 -15.117207 -515.88808 0 1110300 -515.88809 -515.88809 -0.49859071 -0.58212218 -0.30273453 -0.61091542 -515.88809 0 1110400 -515.88809 -515.88809 -0.12223925 -0.13972483 -0.071174962 -0.15581796 -515.88809 0 1110500 -515.88809 -515.88809 -0.088569664 -0.076537657 -0.07024054 -0.11893079 -515.88809 0 1110600 -515.88809 -515.88809 0.015261708 0.018137566 0.035922811 -0.0082752526 -515.88809 0 1110619 -515.88809 -515.88809 -0.005050378 -0.0032600182 -0.0036949072 -0.0081962085 -515.88809 0 Loop time of 0.384634 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 = -515.887873896 -515.888090621 -515.888090621 Force two-norm initial, final = 0.347026 7.65586e-06 Force max component initial, final = 0.318377 6.48845e-06 Final line search alpha, max atom move = 1 6.48845e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33278 | 0.33278 | 0.33278 | 0.0 | 86.52 Neigh | 0.0090666 | 0.0090666 | 0.0090666 | 0.0 | 2.36 Comm | 0.010742 | 0.010742 | 0.010742 | 0.0 | 2.79 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.11 Other | | 0.03155 | | | 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 = 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 : 1110619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110619 -515.84694 -515.84694 145.18478 247.09753 -72.139833 260.59665 -515.84694 0 1110700 -515.8476 -515.8476 -9.2063575 -20.305636 10.911647 -18.225084 -515.8476 0 1110800 -515.84762 -515.84762 2.2904626 0.91443066 0.8177876 5.1391696 -515.84762 0 1110900 -515.84762 -515.84762 0.41362452 0.76371826 0.60066437 -0.12350907 -515.84762 0 1111000 -515.84762 -515.84762 -0.020922698 0.027564501 0.031680301 -0.1220129 -515.84762 0 1111100 -515.84762 -515.84762 0.00020825089 0.001246199 0.00088960702 -0.0015110533 -515.84762 0 1111200 -515.84762 -515.84762 -6.5334165e-07 1.126078e-05 4.7715329e-06 -1.7992338e-05 -515.84762 0 1111299 -515.84762 -515.84762 -9.710922e-09 -8.9247834e-08 -4.4366589e-08 1.0448166e-07 -515.84762 0 Loop time of 0.60906 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846942671 -515.847620474 -515.847620474 Force two-norm initial, final = 0.316809 2.31613e-10 Force max component initial, final = 0.206307 8.2717e-11 Final line search alpha, max atom move = 1 8.2717e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 82.29 Neigh | 0.040925 | 0.040925 | 0.040925 | 0.0 | 6.72 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 3.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.04791 | | | 7.87 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: 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 = 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 : 1111299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111299 -515.77768 -515.77768 141.35597 86.085576 -96.114632 434.09697 -515.77768 0 1111300 -515.77772 -515.77772 -163.01943 -147.64399 -177.5102 -163.90409 -515.77772 0 1111400 -515.77917 -515.77917 -0.45793626 -1.5532158 -0.19560476 0.37501178 -515.77917 0 1111500 -515.77917 -515.77917 0.53161087 0.5612425 0.091875503 0.94171462 -515.77917 0 1111600 -515.77917 -515.77917 0.0029497377 0.0033779592 0.0077465306 -0.0022752766 -515.77917 0 1111700 -515.77917 -515.77917 5.3288143e-06 -9.7283217e-06 -3.9650493e-06 2.9679814e-05 -515.77917 0 1111800 -515.77917 -515.77917 -5.8423268e-09 -3.1892669e-08 -1.192504e-08 2.6290728e-08 -515.77917 0 1111828 -515.77917 -515.77917 1.802541e-09 5.3352272e-09 -3.7217009e-09 3.7940967e-09 -515.77917 0 Loop time of 0.45618 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 = -515.777683551 -515.779173675 -515.779173675 Force two-norm initial, final = 0.404625 1.24767e-11 Force max component initial, final = 0.343706 4.22492e-12 Final line search alpha, max atom move = 1 4.22492e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 83.98 Neigh | 0.022842 | 0.022842 | 0.022842 | 0.0 | 5.01 Comm | 0.013419 | 0.013419 | 0.013419 | 0.0 | 2.94 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.03623 | | | 7.94 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 = 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 : 1111828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111828 -515.68428 -515.68428 229.40417 53.141291 -44.894549 679.96575 -515.68428 0 1111900 -515.68711 -515.68711 15.640338 -0.23230626 29.292711 17.860608 -515.68711 0 1112000 -515.68713 -515.68713 1.4610376 1.4139402 0.29436044 2.6748121 -515.68713 0 1112100 -515.68713 -515.68713 1.5394631 0.49194812 0.87962279 3.2468184 -515.68713 0 1112156 -515.68713 -515.68713 0.015469144 0.0048337339 0.0090294178 0.032544282 -515.68713 0 Loop time of 0.293331 on 1 procs for 328 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 = -515.68427905 -515.687132588 -515.687132588 Force two-norm initial, final = 0.597589 3.92654e-05 Force max component initial, final = 0.538454 2.57697e-05 Final line search alpha, max atom move = 1 2.57697e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23726 | 0.23726 | 0.23726 | 0.0 | 80.88 Neigh | 0.024811 | 0.024811 | 0.024811 | 0.0 | 8.46 Comm | 0.008903 | 0.008903 | 0.008903 | 0.0 | 3.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.10 Other | | 0.02201 | | | 7.50 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: 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 : 1112156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112156 -515.57537 -515.57537 315.63817 51.360701 0.25368143 895.30012 -515.57537 0 1112200 -515.57956 -515.57956 -18.937069 -3.6138643 -25.349157 -27.848184 -515.57956 0 1112300 -515.57972 -515.57972 -0.62489591 -2.6147176 0.76347382 -0.023443947 -515.57972 0 1112400 -515.57972 -515.57972 1.1136536 1.588024 0.95144752 0.80148919 -515.57972 0 1112500 -515.57972 -515.57972 -0.7399152 -0.57466888 -0.69384318 -0.95123356 -515.57972 0 1112600 -515.57972 -515.57972 -0.0065042547 0.041695255 -0.014828101 -0.046379917 -515.57972 0 1112700 -515.57972 -515.57972 -0.00016009197 -0.0024825974 0.00030429016 0.0016980314 -515.57972 0 1112794 -515.57972 -515.57972 -0.0019583724 -0.0038712327 -0.0010017328 -0.0010021515 -515.57972 0 Loop time of 0.555777 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 = -515.575366523 -515.579722076 -515.579722076 Force two-norm initial, final = 0.773217 3.31251e-06 Force max component initial, final = 0.709129 3.06734e-06 Final line search alpha, max atom move = 1 3.06734e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46455 | 0.46455 | 0.46455 | 0.0 | 83.59 Neigh | 0.031099 | 0.031099 | 0.031099 | 0.0 | 5.60 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.93 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.04325 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1112794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112794 -515.46022 -515.46022 356.16288 5.5749098 32.125784 1030.788 -515.46022 0 1112800 -515.46383 -515.46383 8.0213232 44.597231 66.746508 -87.279769 -515.46383 0 1112900 -515.46553 -515.46553 1.3141564 1.5737364 4.3244339 -1.9557013 -515.46553 0 1113000 -515.46554 -515.46554 2.5282109 1.3604411 -1.2465669 7.4707586 -515.46554 0 1113100 -515.46554 -515.46554 0.39521555 1.4973469 0.37212023 -0.68382048 -515.46554 0 1113200 -515.46554 -515.46554 0.024199933 -0.0017246924 0.15659656 -0.082272068 -515.46554 0 1113282 -515.46554 -515.46554 -0.011582145 -0.026236939 -0.014939386 0.0064298912 -515.46554 0 Loop time of 0.452299 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.460220075 -515.465542942 -515.465542942 Force two-norm initial, final = 0.881935 2.85927e-05 Force max component initial, final = 0.816692 2.07964e-05 Final line search alpha, max atom move = 1 2.07964e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37377 | 0.37377 | 0.37377 | 0.0 | 82.64 Neigh | 0.028245 | 0.028245 | 0.028245 | 0.0 | 6.24 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 3.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03611 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113282 -515.34391 -515.34391 279.69388 -195.66851 1.352644 1033.3975 -515.34391 0 1113300 -515.34824 -515.34824 -81.355146 -414.85544 150.34257 20.447436 -515.34824 0 1113400 -515.34906 -515.34906 -29.807156 -50.19371 -16.453741 -22.774016 -515.34906 0 1113500 -515.34907 -515.34907 0.89138388 0.92224629 1.4635144 0.28839089 -515.34907 0 1113600 -515.34907 -515.34907 -1.4165571 -0.52490179 0.14797929 -3.8727487 -515.34907 0 1113700 -515.34907 -515.34907 -0.53884284 -0.043353811 -1.552718 -0.020456678 -515.34907 0 1113800 -515.34907 -515.34907 -0.060298351 -0.19254228 -0.11226324 0.12391046 -515.34907 0 1113900 -515.34907 -515.34907 -0.084106393 -0.13494022 0.078788237 -0.1961672 -515.34907 0 1114000 -515.34907 -515.34907 -0.0012928217 -0.060950982 0.00020446408 0.056868053 -515.34907 0 1114100 -515.34907 -515.34907 0.00042426199 0.00092385518 -0.0012450411 0.0015939719 -515.34907 0 1114118 -515.34907 -515.34907 0.00025170186 -0.00015672683 0.00097978298 -6.795058e-05 -515.34907 0 Loop time of 0.709972 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343908218 -515.349070724 -515.349070724 Force two-norm initial, final = 0.893868 9.78667e-07 Force max component initial, final = 0.819048 7.76781e-07 Final line search alpha, max atom move = 1 7.76781e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59762 | 0.59762 | 0.59762 | 0.0 | 84.18 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 4.92 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 2.89 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.11 Other | | 0.05595 | | | 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 = 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 : 1114118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114118 -515.22845 -515.22845 271.02807 -236.70647 15.108246 1034.6824 -515.22845 0 1114200 -515.23337 -515.23337 -134.90126 -157.38279 -172.34566 -74.975327 -515.23337 0 1114300 -515.23349 -515.23349 -5.8645866 -2.8410659 -3.7985651 -10.954129 -515.23349 0 1114400 -515.23349 -515.23349 -0.21568193 0.11142074 -0.22217107 -0.53629546 -515.23349 0 1114500 -515.23349 -515.23349 -0.073625015 -0.064871337 -0.17055164 0.014547931 -515.23349 0 1114600 -515.23349 -515.23349 0.022740816 0.018156106 0.029664755 0.020401587 -515.23349 0 1114638 -515.23349 -515.23349 0.0042717304 0.00091816704 0.010181363 0.0017156611 -515.23349 0 Loop time of 0.447347 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228447337 -515.233491641 -515.233491641 Force two-norm initial, final = 0.897665 8.23837e-06 Force max component initial, final = 0.820324 8.0745e-06 Final line search alpha, max atom move = 1 8.0745e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37668 | 0.37668 | 0.37668 | 0.0 | 84.20 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 4.76 Comm | 0.012991 | 0.012991 | 0.012991 | 0.0 | 2.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.11 Other | | 0.03584 | | | 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 = 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 : 1114638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114638 -515.12003 -515.12003 308.74222 -151.07705 51.221791 1026.0819 -515.12003 0 1114700 -515.12475 -515.12475 -42.42117 -19.04951 -1.4785452 -106.73546 -515.12475 0 1114800 -515.12488 -515.12488 -1.1277352 -5.6145827 5.1446951 -2.913318 -515.12488 0 1114900 -515.12489 -515.12489 0.38536595 -0.97361969 -0.58788467 2.7176022 -515.12489 0 1115000 -515.12489 -515.12489 -0.025009912 -0.05402112 -0.083092473 0.062083858 -515.12489 0 1115100 -515.12489 -515.12489 -0.043273734 -0.062232475 -0.042011867 -0.025576861 -515.12489 0 1115173 -515.12489 -515.12489 0.00047536228 0.00051622412 0.00036115929 0.00054870344 -515.12489 0 Loop time of 0.475555 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120026006 -515.124887423 -515.124887423 Force two-norm initial, final = 0.875719 7.25169e-07 Force max component initial, final = 0.813775 4.35138e-07 Final line search alpha, max atom move = 1 4.35138e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38986 | 0.38986 | 0.38986 | 0.0 | 81.98 Neigh | 0.034401 | 0.034401 | 0.034401 | 0.0 | 7.23 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 3.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.10 Other | | 0.03638 | | | 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: 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 : 1115173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115173 -515.02491 -515.02491 363.3178 5.1168081 85.764926 999.07168 -515.02491 0 1115200 -515.02897 -515.02897 -158.98497 -300.02854 -98.371546 -78.554814 -515.02897 0 1115300 -515.02946 -515.02946 -4.6079241 -7.0541737 -6.8586957 0.089097052 -515.02946 0 1115400 -515.02947 -515.02947 -3.347935 -4.0405059 -3.5887593 -2.4145398 -515.02947 0 1115500 -515.02948 -515.02948 -1.0234245 0.085574488 -0.14114279 -3.0147051 -515.02948 0 1115600 -515.02948 -515.02948 0.1517364 -0.15925526 0.49970474 0.11475971 -515.02948 0 1115700 -515.02948 -515.02948 0.046741478 0.034049619 0.036567425 0.069607392 -515.02948 0 1115764 -515.02948 -515.02948 0.00034341365 0.00025473015 -0.00036736847 0.0011428793 -515.02948 0 Loop time of 0.536079 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.024911453 -515.029480708 -515.029480708 Force two-norm initial, final = 0.842238 1.87361e-06 Force max component initial, final = 0.792651 9.0673e-07 Final line search alpha, max atom move = 1 9.0673e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43228 | 0.43228 | 0.43228 | 0.0 | 80.64 Neigh | 0.04517 | 0.04517 | 0.04517 | 0.0 | 8.43 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 3.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04134 | | | 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: 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 = 111 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 : 1115764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115764 -514.94913 -514.94913 434.68711 218.87299 120.87723 964.31112 -514.94913 0 1115800 -514.95283 -514.95283 4.0831551 113.26004 -83.363629 -17.646944 -514.95283 0 1115900 -514.9534 -514.9534 2.0022509 2.4256155 2.0164762 1.5646611 -514.9534 0 1116000 -514.9534 -514.9534 -0.31923286 -0.87199401 0.61872131 -0.70442587 -514.9534 0 1116100 -514.9534 -514.9534 0.16568661 -1.8779802 0.90558388 1.4694562 -514.9534 0 1116200 -514.9534 -514.9534 -2.7711368e-05 0.0004496847 -0.0014333169 0.00090049811 -514.9534 0 1116281 -514.9534 -514.9534 -6.9180229e-06 -5.7921133e-06 -1.5054038e-05 9.2082473e-08 -514.9534 0 Loop time of 0.449788 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.949134723 -514.953404888 -514.953404888 Force two-norm initial, final = 0.829525 4.4599e-08 Force max component initial, final = 0.765407 1.19552e-08 Final line search alpha, max atom move = 1 1.19552e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37319 | 0.37319 | 0.37319 | 0.0 | 82.97 Neigh | 0.027498 | 0.027498 | 0.027498 | 0.0 | 6.11 Comm | 0.013453 | 0.013453 | 0.013453 | 0.0 | 2.99 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.03512 | | | 7.81 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 = 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 : 1116281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116281 -514.89731 -514.89731 453.10453 325.76986 155.07714 878.4666 -514.89731 0 1116300 -514.89997 -514.89997 92.248116 -36.413887 150.03685 163.12139 -514.89997 0 1116400 -514.90082 -514.90082 1.7434011 7.7576493 2.400265 -4.9277109 -514.90082 0 1116500 -514.90084 -514.90084 -1.4492644 4.2933395 -4.6369747 -4.0041579 -514.90084 0 1116600 -514.90084 -514.90084 -0.41991368 -0.064199587 -0.57771729 -0.61782417 -514.90084 0 1116700 -514.90084 -514.90084 0.70550028 0.62325476 1.0307982 0.46244783 -514.90084 0 1116800 -514.90084 -514.90084 0.0017642682 0.0039097381 0.0024588961 -0.0010758295 -514.90084 0 1116900 -514.90084 -514.90084 -0.00043660622 0.0013513079 -0.00065781206 -0.0020033145 -514.90084 0 1116913 -514.90084 -514.90084 -0.0004177112 -0.00050174457 -0.00035185326 -0.00039953576 -514.90084 0 Loop time of 0.561475 on 1 procs for 632 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 = -514.897313059 -514.90084151 -514.90084151 Force two-norm initial, final = 0.783085 6.93558e-07 Force max component initial, final = 0.697628 3.98633e-07 Final line search alpha, max atom move = 1 3.98633e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46429 | 0.46429 | 0.46429 | 0.0 | 82.69 Neigh | 0.036043 | 0.036043 | 0.036043 | 0.0 | 6.42 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.98 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04375 | | | 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: 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 = 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 : 1116913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116913 -514.8667 -514.8667 308.16639 83.333438 177.12749 664.03823 -514.8667 0 1117000 -514.8686 -514.8686 5.716061 13.078839 -0.71932223 4.7886666 -514.8686 0 1117100 -514.86862 -514.86862 0.29964196 0.95655463 0.4211866 -0.47881534 -514.86862 0 1117200 -514.86862 -514.86862 0.3870186 0.0448015 0.23311278 0.88314152 -514.86862 0 1117300 -514.86862 -514.86862 0.007792947 0.022953399 -0.010367083 0.010792526 -514.86862 0 1117310 -514.86862 -514.86862 0.0047324465 -0.01234788 0.026010996 0.00053422333 -514.86862 0 Loop time of 0.34422 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.866703914 -514.86861727 -514.86861727 Force two-norm initial, final = 0.568193 2.76747e-05 Force max component initial, final = 0.527623 2.0675e-05 Final line search alpha, max atom move = 1 2.0675e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28574 | 0.28574 | 0.28574 | 0.0 | 83.01 Neigh | 0.021459 | 0.021459 | 0.021459 | 0.0 | 6.23 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 2.94 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.10 Other | | 0.02649 | | | 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: 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 = 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 : 1117310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117310 -514.85073 -514.85073 220.99749 35.419149 158.16287 469.41046 -514.85073 0 1117400 -514.85158 -514.85158 -5.7011197 14.660679 -15.039062 -16.724976 -514.85158 0 1117500 -514.8516 -514.8516 -0.9068253 -0.58759224 -1.0597319 -1.0731518 -514.8516 0 1117600 -514.8516 -514.8516 -0.010157487 0.011673551 0.074463951 -0.11660996 -514.8516 0 1117700 -514.8516 -514.8516 -0.095848555 -0.29092898 0.022333068 -0.018949755 -514.8516 0 1117745 -514.8516 -514.8516 0.002875832 -0.037577984 0.060498935 -0.014293455 -514.8516 0 Loop time of 0.395261 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.850730643 -514.851602141 -514.851602141 Force two-norm initial, final = 0.404553 5.81779e-05 Force max component initial, final = 0.373126 4.81012e-05 Final line search alpha, max atom move = 1 4.81012e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32032 | 0.32032 | 0.32032 | 0.0 | 81.04 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 8.10 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 3.04 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.10 Other | | 0.03044 | | | 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: 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 = 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 : 1117745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117745 -514.84821 -514.84821 96.027062 38.32515 54.157373 195.59866 -514.84821 0 1117800 -514.84832 -514.84832 0.39969211 6.2284992 -8.4013973 3.3719745 -514.84832 0 1117900 -514.84833 -514.84833 -0.073793537 -0.04630551 -0.15702817 -0.018046933 -514.84833 0 1118000 -514.84833 -514.84833 -0.037580057 -0.074380588 0.0084362413 -0.046795825 -514.84833 0 1118066 -514.84833 -514.84833 -8.4003881e-06 -3.1677425e-05 -7.1811083e-05 7.8287343e-05 -514.84833 0 Loop time of 0.265721 on 1 procs for 321 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 = -514.848205427 -514.848327097 -514.848327097 Force two-norm initial, final = 0.16704 1.81539e-07 Force max component initial, final = 0.155521 6.22469e-08 Final line search alpha, max atom move = 1 6.22469e-08 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22742 | 0.22742 | 0.22742 | 0.0 | 85.59 Neigh | 0.0090878 | 0.0090878 | 0.0090878 | 0.0 | 3.42 Comm | 0.0075984 | 0.0075984 | 0.0075984 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.10 Other | | 0.0213 | | | 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 = 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 : 1118066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118066 -514.85766 -514.85766 -79.296567 9.7228473 -96.801197 -150.81135 -514.85766 0 1118100 -514.85775 -514.85775 7.7197586 2.1385147 10.889425 10.131336 -514.85775 0 1118200 -514.85777 -514.85777 -1.8469298 -2.578675 -1.1658909 -1.7962234 -514.85777 0 1118300 -514.85777 -514.85777 0.076331964 -0.024054456 -0.23907754 0.49212789 -514.85777 0 1118400 -514.85777 -514.85777 -0.013698213 0.10998079 -0.077105613 -0.073969812 -514.85777 0 1118437 -514.85777 -514.85777 0.099510836 0.11167405 0.13097248 0.055885973 -514.85777 0 Loop time of 0.317631 on 1 procs for 371 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 = -514.857662134 -514.857765712 -514.857765712 Force two-norm initial, final = 0.146924 0.000188457 Force max component initial, final = 0.119923 0.000104142 Final line search alpha, max atom move = 1 0.000104142 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26863 | 0.26863 | 0.26863 | 0.0 | 84.57 Neigh | 0.014509 | 0.014509 | 0.014509 | 0.0 | 4.57 Comm | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 2.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.11 Other | | 0.02498 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1118437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118437 -514.87887 -514.87887 -213.51981 0.79041444 -185.61736 -455.73248 -514.87887 0 1118500 -514.8796 -514.8796 4.4871307 7.6125436 0.017031638 5.8318169 -514.8796 0 1118600 -514.87964 -514.87964 -2.0931932 -4.0371827 -0.38309768 -1.8592992 -514.87964 0 1118700 -514.87964 -514.87964 -0.33226867 -0.32114124 -0.37001557 -0.30564919 -514.87964 0 1118800 -514.87964 -514.87964 -0.019331982 -0.011797922 0.028998168 -0.075196193 -514.87964 0 1118900 -514.87964 -514.87964 9.9433189e-07 -0.00013119129 -0.00030783068 0.00044200497 -514.87964 0 1118998 -514.87964 -514.87964 -2.1021113e-07 -2.0058769e-07 -2.042599e-07 -2.2578581e-07 -514.87964 0 Loop time of 0.490268 on 1 procs for 561 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 = -514.878872244 -514.879644537 -514.879644537 Force two-norm initial, final = 0.401877 3.25339e-10 Force max component initial, final = 0.362361 1.79523e-10 Final line search alpha, max atom move = 1 1.79523e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41415 | 0.41415 | 0.41415 | 0.0 | 84.47 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 4.42 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 2.90 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.10 Other | | 0.03965 | | | 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 = 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 : 1118998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118998 -514.91301 -514.91301 -336.86442 -84.520465 -199.7026 -726.3702 -514.91301 0 1119000 -514.91309 -514.91309 -58.175756 -120.32642 -105.38978 51.188934 -514.91309 0 1119100 -514.91496 -514.91496 51.013961 70.843854 76.758356 5.4396726 -514.91496 0 1119200 -514.91499 -514.91499 -2.0606504 3.1280862 -4.1927282 -5.1173092 -514.91499 0 1119300 -514.91499 -514.91499 -1.2849879 -1.5104525 1.821139 -4.1656504 -514.91499 0 1119400 -514.91499 -514.91499 -1.4872496 -1.0895104 -1.6453454 -1.726893 -514.91499 0 1119500 -514.91499 -514.91499 -0.067702615 -0.063985663 -0.22339457 0.084272388 -514.91499 0 1119531 -514.91499 -514.91499 -0.0017276365 0.00089617104 -0.002050363 -0.0040287176 -514.91499 0 Loop time of 0.504053 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913008871 -514.914992262 -514.914992262 Force two-norm initial, final = 0.620213 9.26957e-06 Force max component initial, final = 0.577418 3.20246e-06 Final line search alpha, max atom move = 1 3.20246e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39506 | 0.39506 | 0.39506 | 0.0 | 78.38 Neigh | 0.053334 | 0.053334 | 0.053334 | 0.0 | 10.58 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.09 Other | | 0.03875 | | | 7.69 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119531 -514.96579 -514.96579 -514.29812 -339.80181 -183.91902 -1019.1735 -514.96579 0 1119600 -514.96967 -514.96967 24.505846 40.213575 46.63687 -13.332907 -514.96967 0 1119700 -514.9699 -514.9699 2.4762042 2.466431 -1.4170189 6.3792005 -514.9699 0 1119800 -514.96991 -514.96991 -0.30679211 0.10839958 -2.9047797 1.8760038 -514.96991 0 1119900 -514.96991 -514.96991 0.24364758 0.20880152 0.17001605 0.35212518 -514.96991 0 1120000 -514.96991 -514.96991 0.012660476 0.0063710415 0.011937215 0.019673173 -514.96991 0 1120012 -514.96991 -514.96991 0.0045880793 0.019285591 -0.0010450368 -0.004476316 -514.96991 0 Loop time of 0.431367 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965790378 -514.969907837 -514.969907837 Force two-norm initial, final = 0.89219 1.63138e-05 Force max component initial, final = 0.809875 1.53177e-05 Final line search alpha, max atom move = 1 1.53177e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34729 | 0.34729 | 0.34729 | 0.0 | 80.51 Neigh | 0.036915 | 0.036915 | 0.036915 | 0.0 | 8.56 Comm | 0.013354 | 0.013354 | 0.013354 | 0.0 | 3.10 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.03328 | | | 7.71 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: 19510 ave 19510 max 19510 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 = 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 : 1120012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120012 -515.04226 -515.04226 -524.19677 -252.71987 -152.42531 -1167.4451 -515.04226 0 1120100 -515.04754 -515.04754 13.441466 54.243907 -21.982694 8.0631835 -515.04754 0 1120200 -515.04767 -515.04767 3.2668956 3.2499904 2.9635567 3.5871397 -515.04767 0 1120300 -515.04767 -515.04767 0.41117103 1.2883508 0.93325076 -0.98808852 -515.04767 0 1120400 -515.04767 -515.04767 0.5188426 -0.4873135 1.2704712 0.77337015 -515.04767 0 1120442 -515.04767 -515.04767 0.041543581 0.041903537 0.073924682 0.0088025244 -515.04767 0 Loop time of 0.404197 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.042261506 -515.047670578 -515.047670578 Force two-norm initial, final = 0.989474 7.70859e-05 Force max component initial, final = 0.927179 5.8677e-05 Final line search alpha, max atom move = 1 5.8677e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31522 | 0.31522 | 0.31522 | 0.0 | 77.99 Neigh | 0.045008 | 0.045008 | 0.045008 | 0.0 | 11.14 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 3.24 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03041 | | | 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: 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 = 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 : 1120442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120442 -515.13847 -515.13847 -467.95224 -51.666742 -115.51322 -1236.6768 -515.13847 0 1120500 -515.14411 -515.14411 -20.17341 -35.525317 6.3248303 -31.319744 -515.14411 0 1120600 -515.14443 -515.14443 -3.5288058 -6.8176321 -4.5439633 0.77517792 -515.14443 0 1120700 -515.14444 -515.14444 -0.52536061 1.047217 2.9361609 -5.5594597 -515.14444 0 1120800 -515.14444 -515.14444 -0.26056767 -0.15455119 -0.33445887 -0.29269295 -515.14444 0 1120900 -515.14444 -515.14444 -0.019594684 -0.029175613 0.0047982763 -0.034406717 -515.14444 0 1120903 -515.14444 -515.14444 0.060526272 0.0751854 0.05913938 0.047254034 -515.14444 0 Loop time of 0.410511 on 1 procs for 461 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 = -515.138468875 -515.144439966 -515.144439966 Force two-norm initial, final = 1.0255 0.000115023 Force max component initial, final = 0.981592 5.96416e-05 Final line search alpha, max atom move = 1 5.96416e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33104 | 0.33104 | 0.33104 | 0.0 | 80.64 Neigh | 0.035332 | 0.035332 | 0.035332 | 0.0 | 8.61 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03099 | | | 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: 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 = 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 : 1120903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120903 -515.24797 -515.24797 -421.8671 93.164665 -77.677689 -1281.0883 -515.24797 0 1121000 -515.2542 -515.2542 54.678024 26.989166 -2.2679992 139.3129 -515.2542 0 1121100 -515.25428 -515.25428 2.2428769 1.366208 1.4804409 3.8819817 -515.25428 0 1121200 -515.25428 -515.25428 0.17204865 -0.077705788 0.34467041 0.24918133 -515.25428 0 1121300 -515.25428 -515.25428 0.00087068987 0.0038764864 -0.021242974 0.019978557 -515.25428 0 1121400 -515.25428 -515.25428 -0.022657303 0.01510588 0.036576114 -0.1196539 -515.25428 0 1121441 -515.25428 -515.25428 0.020023162 0.020861928 0.018632359 0.0205752 -515.25428 0 Loop time of 0.482911 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247971797 -515.25428494 -515.25428494 Force two-norm initial, final = 1.06418 3.50272e-05 Force max component initial, final = 1.01631 1.65401e-05 Final line search alpha, max atom move = 1 1.65401e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39383 | 0.39383 | 0.39383 | 0.0 | 81.55 Neigh | 0.035802 | 0.035802 | 0.035802 | 0.0 | 7.41 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 3.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.0379 | | | 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: 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 = 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 : 1121441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121441 -515.36435 -515.36435 -390.23115 167.60416 -38.196024 -1300.1016 -515.36435 0 1121500 -515.37057 -515.37057 105.00895 133.20149 95.979966 85.845391 -515.37057 0 1121600 -515.37079 -515.37079 -4.2728638 0.58214218 0.59623587 -13.996969 -515.37079 0 1121700 -515.3708 -515.3708 -0.76855378 1.0776854 -0.14218005 -3.2411667 -515.3708 0 1121800 -515.3708 -515.3708 0.061586841 -0.016883413 0.31400266 -0.11235872 -515.3708 0 1121823 -515.3708 -515.3708 0.01122837 -0.0059357512 0.018953414 0.020667448 -515.3708 0 Loop time of 0.395587 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364349688 -515.370796012 -515.370796012 Force two-norm initial, final = 1.08669 4.58871e-05 Force max component initial, final = 1.03092 1.63907e-05 Final line search alpha, max atom move = 1 1.63907e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3099 | 0.3099 | 0.3099 | 0.0 | 78.34 Neigh | 0.040013 | 0.040013 | 0.040013 | 0.0 | 10.11 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 3.27 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.11 Other | | 0.03223 | | | 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 = 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 : 1121823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121823 -515.48129 -515.48129 -415.96469 98.384523 -27.715554 -1318.563 -515.48129 0 1121900 -515.48779 -515.48779 -26.615641 -40.95151 23.288453 -62.183866 -515.48779 0 1122000 -515.48801 -515.48801 -24.54045 -16.954335 -31.330596 -25.336418 -515.48801 0 1122100 -515.48801 -515.48801 1.9151712 -2.3573388 1.2550004 6.8478519 -515.48801 0 1122200 -515.48801 -515.48801 0.072108374 0.34218324 0.026768667 -0.15262679 -515.48801 0 1122267 -515.48801 -515.48801 1.4100384e-05 0.0067520699 0.0034727809 -0.01018255 -515.48801 0 Loop time of 0.454985 on 1 procs for 444 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 = -515.481293078 -515.488010187 -515.488010187 Force two-norm initial, final = 1.09855 1.01434e-05 Force max component initial, final = 1.04513 8.07205e-06 Final line search alpha, max atom move = 1 8.07205e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35616 | 0.35616 | 0.35616 | 0.0 | 78.28 Neigh | 0.046955 | 0.046955 | 0.046955 | 0.0 | 10.32 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.27 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.03644 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122267 -515.59723 -515.59723 -579.36144 -149.61162 -54.110082 -1534.3626 -515.59723 0 1122300 -515.60487 -515.60487 -126.85111 -304.16001 -51.030051 -25.363274 -515.60487 0 1122400 -515.60593 -515.60593 7.0213651 11.700285 6.4834375 2.8803727 -515.60593 0 1122500 -515.60594 -515.60594 3.5531572 0.026134377 6.9570252 3.6763118 -515.60594 0 1122600 -515.60594 -515.60594 -1.0425652 2.7439067 -2.7664132 -3.1051889 -515.60594 0 1122664 -515.60594 -515.60594 0.040334156 0.08299858 0.0021402637 0.035863624 -515.60594 0 Loop time of 0.388273 on 1 procs for 397 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 = -515.597228125 -515.605941431 -515.605941431 Force two-norm initial, final = 1.27208 7.98076e-05 Force max component initial, final = 1.21567 6.57154e-05 Final line search alpha, max atom move = 1 6.57154e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30398 | 0.30398 | 0.30398 | 0.0 | 78.29 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 10.52 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 3.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.10 Other | | 0.0303 | | | 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: 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 = 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 : 1122664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122664 -515.71482 -515.71482 -639.24564 -222.40142 -14.635756 -1680.6997 -515.71482 0 1122700 -515.72322 -515.72322 -75.075347 -127.96043 -12.78794 -84.477675 -515.72322 0 1122800 -515.72403 -515.72403 38.033165 -9.2606639 117.07193 6.2882295 -515.72403 0 1122900 -515.72406 -515.72406 -8.4220709 -4.4156244 -11.846594 -9.0039941 -515.72406 0 1123000 -515.72406 -515.72406 -0.10426451 0.85619338 -1.6553886 0.48640172 -515.72406 0 1123100 -515.72406 -515.72406 0.1037265 -0.10702649 0.25078993 0.16741605 -515.72406 0 1123200 -515.72406 -515.72406 0.015410692 -0.20049078 -0.055459639 0.3021825 -515.72406 0 1123251 -515.72406 -515.72406 -0.055705079 -0.076918986 -0.041256218 -0.048940033 -515.72406 0 Loop time of 0.509882 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.71481571 -515.724058967 -515.724058967 Force two-norm initial, final = 1.38749 9.28472e-05 Force max component initial, final = 1.33085 6.08657e-05 Final line search alpha, max atom move = 1 6.08657e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41625 | 0.41625 | 0.41625 | 0.0 | 81.64 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 7.18 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.04058 | | | 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: 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 = 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 : 1123251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123251 -515.82449 -515.82449 -546.85356 -208.43383 32.585875 -1464.7127 -515.82449 0 1123300 -515.83026 -515.83026 -5.4018821 -150.29899 40.660667 93.432673 -515.83026 0 1123400 -515.83067 -515.83067 6.4550188 15.670702 -1.8811542 5.5755082 -515.83067 0 1123500 -515.83068 -515.83068 -1.854438 1.6579248 -1.9542408 -5.266998 -515.83068 0 1123600 -515.83068 -515.83068 -0.60919259 3.3856567 -0.63331215 -4.5799224 -515.83068 0 1123700 -515.83068 -515.83068 0.34046898 0.28229398 0.30045658 0.43865637 -515.83068 0 1123800 -515.83068 -515.83068 -0.022263858 -0.028343472 -0.019764528 -0.018683573 -515.83068 0 1123819 -515.83068 -515.83068 -0.0015942862 0.0054603119 0.001786893 -0.012030063 -515.83068 0 Loop time of 0.498894 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824487086 -515.830684929 -515.830684929 Force two-norm initial, final = 1.21004 1.05997e-05 Force max component initial, final = 1.15913 9.52167e-06 Final line search alpha, max atom move = 1 9.52167e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40267 | 0.40267 | 0.40267 | 0.0 | 80.71 Neigh | 0.040633 | 0.040633 | 0.040633 | 0.0 | 8.14 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 3.14 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.03931 | | | 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: 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 = 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 : 1123819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123819 -515.90886 -515.90886 -408.52698 -243.11834 96.314245 -1078.7768 -515.90886 0 1123900 -515.91215 -515.91215 -9.2181487 5.0407457 3.9415163 -36.636708 -515.91215 0 1124000 -515.9122 -515.9122 1.1397691 1.0348035 1.2521258 1.1323782 -515.9122 0 1124100 -515.91221 -515.91221 1.4725028 2.7749611 0.41237907 1.2301682 -515.91221 0 1124200 -515.91221 -515.91221 -2.5200258 -3.7276387 -4.357731 0.52529222 -515.91221 0 1124300 -515.91221 -515.91221 -0.03547825 -0.10097317 -0.037674516 0.032212942 -515.91221 0 1124400 -515.91221 -515.91221 -0.008905201 -0.0097840927 -0.0052236861 -0.011707824 -515.91221 0 1124442 -515.91221 -515.91221 -0.0083281212 -0.0067227254 -0.0015387989 -0.016722839 -515.91221 0 Loop time of 0.536087 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 = -515.908857315 -515.912206818 -515.912206818 Force two-norm initial, final = 0.908528 2.14917e-05 Force max component initial, final = 0.853347 1.32296e-05 Final line search alpha, max atom move = 1 1.32296e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4357 | 0.4357 | 0.4357 | 0.0 | 81.27 Neigh | 0.040413 | 0.040413 | 0.040413 | 0.0 | 7.54 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 3.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.04262 | | | 7.95 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 = 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 : 1124442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124442 -515.95994 -515.95994 -360.69162 -432.55531 74.11612 -723.63567 -515.95994 0 1124500 -515.96139 -515.96139 19.452373 27.626813 5.9225701 24.807737 -515.96139 0 1124600 -515.96145 -515.96145 -1.189579 -1.2356984 -1.3065993 -1.0264393 -515.96145 0 1124700 -515.96145 -515.96145 0.20588252 0.015299172 0.08831979 0.51402859 -515.96145 0 1124724 -515.96145 -515.96145 -0.0054204463 -0.0037615054 -0.0088923339 -0.0036074995 -515.96145 0 Loop time of 0.247869 on 1 procs for 282 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959942049 -515.961448338 -515.961448338 Force two-norm initial, final = 0.688364 2.33552e-05 Force max component initial, final = 0.572246 7.02963e-06 Final line search alpha, max atom move = 1 7.02963e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19689 | 0.19689 | 0.19689 | 0.0 | 79.43 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 9.68 Comm | 0.0079257 | 0.0079257 | 0.0079257 | 0.0 | 3.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.10 Other | | 0.01876 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124724 -515.97618 -515.97618 -254.45568 -536.11508 114.58153 -341.83349 -515.97618 0 1124800 -515.97653 -515.97653 -6.3861132 -22.037961 -0.21720846 3.0968298 -515.97653 0 1124900 -515.97654 -515.97654 -0.053589128 0.64451442 0.68509048 -1.4903723 -515.97654 0 1125000 -515.97654 -515.97654 0.50774187 0.96470205 1.3607192 -0.80219562 -515.97654 0 1125100 -515.97654 -515.97654 0.019039355 -0.11625348 0.14301089 0.030360649 -515.97654 0 1125185 -515.97654 -515.97654 -0.0023084503 -0.0028666806 -0.0023418631 -0.0017168073 -515.97654 0 Loop time of 0.405183 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9761797 -515.976535942 -515.976535942 Force two-norm initial, final = 0.516248 3.42335e-06 Force max component initial, final = 0.423853 2.26647e-06 Final line search alpha, max atom move = 1 2.26647e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 84.39 Neigh | 0.016959 | 0.016959 | 0.016959 | 0.0 | 4.19 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 2.96 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.11 Other | | 0.03382 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125185 -515.95883 -515.95883 -98.754686 -537.18137 200.63524 40.282075 -515.95883 0 1125200 -515.9589 -515.9589 -2.1180373 10.907683 -6.3999574 -10.861838 -515.9589 0 1125300 -515.95891 -515.95891 0.25273363 0.16958664 0.32852947 0.26008477 -515.95891 0 1125350 -515.95891 -515.95891 0.032446432 0.033590569 -0.0031698228 0.066918551 -515.95891 0 Loop time of 0.136099 on 1 procs for 165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958834959 -515.958905429 -515.958905429 Force two-norm initial, final = 0.454674 7.50405e-05 Force max component initial, final = 0.42463 5.28928e-05 Final line search alpha, max atom move = 1 5.28928e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1186 | 0.1186 | 0.1186 | 0.0 | 87.14 Neigh | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 1.67 Comm | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 2.80 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.02 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.11 Other | | 0.01123 | | | 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 = 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 : 1125350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125350 -515.9138 -515.9138 67.318047 -458.41047 279.38943 380.97517 -515.9138 0 1125400 -515.91431 -515.91431 5.2862349 6.6278536 6.0634981 3.1673529 -515.91431 0 1125500 -515.91432 -515.91432 0.49327098 0.42251302 0.91011637 0.14718356 -515.91432 0 1125600 -515.91432 -515.91432 -0.064400475 -0.085379095 -0.014341127 -0.093481201 -515.91432 0 1125700 -515.91432 -515.91432 -6.7596885e-05 -4.6380769e-06 -0.00035772219 0.00015956961 -515.91432 0 1125704 -515.91432 -515.91432 -2.4274896e-06 7.2555331e-05 -3.5669596e-05 -4.4168204e-05 -515.91432 0 Loop time of 0.293906 on 1 procs for 354 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 = -515.913804085 -515.914319065 -515.914319065 Force two-norm initial, final = 0.529236 4.60405e-07 Force max component initial, final = 0.362344 1.18725e-07 Final line search alpha, max atom move = 1 1.18725e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24923 | 0.24923 | 0.24923 | 0.0 | 84.80 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 4.12 Comm | 0.0085709 | 0.0085709 | 0.0085709 | 0.0 | 2.92 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.09 Other | | 0.02363 | | | 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: 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 = 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 : 1125704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125704 -515.97026 -515.97026 -311.90037 -100.25006 -162.28518 -673.16586 -515.97026 0 1125800 -515.97158 -515.97158 1.9010335 38.974029 21.620817 -54.891746 -515.97158 0 1125900 -515.97159 -515.97159 -0.054818048 0.0077701286 0.40622776 -0.57845203 -515.97159 0 1126000 -515.97159 -515.97159 0.54399792 0.38148428 0.57211688 0.6783926 -515.97159 0 1126100 -515.97159 -515.97159 -0.12533008 -0.13496429 -0.12624369 -0.11478225 -515.97159 0 1126155 -515.97159 -515.97159 0.0033784749 0.017977128 -0.0068633642 -0.00097833905 -515.97159 0 Loop time of 0.383861 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9702554 -515.97158807 -515.97158807 Force two-norm initial, final = 0.575805 2.97935e-05 Force max component initial, final = 0.532125 1.42074e-05 Final line search alpha, max atom move = 1 1.42074e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31708 | 0.31708 | 0.31708 | 0.0 | 82.60 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 6.42 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.01 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.09 Other | | 0.03014 | | | 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: 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 = 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 : 1126155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126155 -515.91543 -515.91543 220.3502 -321.63341 397.85291 584.83109 -515.91543 0 1126200 -515.91645 -515.91645 8.0340692 9.2941535 5.7838193 9.0242349 -515.91645 0 1126300 -515.91649 -515.91649 2.8805689 1.9396826 8.047872 -1.3458479 -515.91649 0 1126400 -515.91649 -515.91649 0.64133046 0.067120688 3.1198452 -1.2629745 -515.91649 0 1126500 -515.91649 -515.91649 0.011310369 0.010524596 -0.0027069562 0.026113466 -515.91649 0 Loop time of 0.304938 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915429684 -515.916487814 -515.916487814 Force two-norm initial, final = 0.63059 3.67771e-05 Force max component initial, final = 0.462205 2.06371e-05 Final line search alpha, max atom move = 1 2.06371e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24979 | 0.24979 | 0.24979 | 0.0 | 81.92 Neigh | 0.021301 | 0.021301 | 0.021301 | 0.0 | 6.99 Comm | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 3.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.10 Other | | 0.02411 | | | 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: 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 = 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 : 1126500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126500 -515.85124 -515.85124 383.79078 -72.514304 415.57791 808.30873 -515.85124 0 1126600 -515.85314 -515.85314 27.105714 1.4518793 50.10706 29.758202 -515.85314 0 1126700 -515.85315 -515.85315 1.8611222 3.4009629 1.2275105 0.95489328 -515.85315 0 1126800 -515.85315 -515.85315 0.45721591 0.15386809 1.1191771 0.098602565 -515.85315 0 1126900 -515.85315 -515.85315 0.0084423478 -0.0110322 0.14314415 -0.10678491 -515.85315 0 1127000 -515.85315 -515.85315 -0.015508632 -0.018450605 -0.010757305 -0.017317986 -515.85315 0 1127100 -515.85315 -515.85315 -0.00014996261 -0.00019671252 -5.555084e-05 -0.00019762447 -515.85315 0 1127115 -515.85315 -515.85315 1.4955471e-05 -0.00026141746 3.7217385e-05 0.00026906649 -515.85315 0 Loop time of 0.516256 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 = -515.851237062 -515.853153587 -515.853153587 Force two-norm initial, final = 0.745695 3.00577e-07 Force max component initial, final = 0.638919 2.12681e-07 Final line search alpha, max atom move = 1 2.12681e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43794 | 0.43794 | 0.43794 | 0.0 | 84.83 Neigh | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.89 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 2.94 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.04239 | | | 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: 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 : 1127115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127115 -515.79142 -515.79142 495.66715 153.34895 392.99017 940.66233 -515.79142 0 1127200 -515.79391 -515.79391 45.595793 35.091423 66.221032 35.474924 -515.79391 0 1127300 -515.79394 -515.79394 -2.5935108 -6.5097628 1.6135087 -2.8842784 -515.79394 0 1127400 -515.79394 -515.79394 0.21077232 0.32308353 0.1210604 0.18817302 -515.79394 0 1127500 -515.79394 -515.79394 -0.0030539486 0.00097388439 -0.0067723616 -0.0033633686 -515.79394 0 1127600 -515.79394 -515.79394 -5.4571883e-05 0.0014531859 -0.0017101973 9.3295726e-05 -515.79394 0 1127646 -515.79394 -515.79394 -5.0363588e-05 -5.8579149e-05 -5.7951174e-05 -3.4560443e-05 -515.79394 0 Loop time of 0.497785 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 = -515.791422496 -515.793943134 -515.793943134 Force two-norm initial, final = 0.842204 9.15066e-08 Force max component initial, final = 0.743731 4.63308e-08 Final line search alpha, max atom move = 1 4.63308e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40799 | 0.40799 | 0.40799 | 0.0 | 81.96 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 6.56 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 3.07 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 | | 0.04125 | | | 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 = 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 : 1127646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127646 -515.74356 -515.74356 463.84073 131.55437 317.52622 942.4416 -515.74356 0 1127700 -515.74583 -515.74583 5.9137226 5.2922109 7.1952165 5.2537405 -515.74583 0 1127800 -515.74595 -515.74595 -2.570579 -3.5889045 -2.030956 -2.0918764 -515.74595 0 1127900 -515.74595 -515.74595 -3.6837141 -4.1585096 -4.72999 -2.1626428 -515.74595 0 1128000 -515.74595 -515.74595 -1.6458101 -0.6949003 -2.8051879 -1.4373422 -515.74595 0 1128100 -515.74595 -515.74595 -0.01971167 0.16596846 0.036616854 -0.26172032 -515.74595 0 1128200 -515.74595 -515.74595 0.27426649 0.17170089 0.24498768 0.40611091 -515.74595 0 1128300 -515.74595 -515.74595 -0.22055231 -0.27503543 -0.25877429 -0.12784719 -515.74595 0 1128400 -515.74595 -515.74595 0.014337203 0.028917963 0.12227033 -0.10817668 -515.74595 0 1128500 -515.74595 -515.74595 6.1343032e-05 -0.00024582222 1.3660094e-05 0.00041619122 -515.74595 0 1128504 -515.74595 -515.74595 0.0014591211 0.0011346401 0.00019071405 0.0030520092 -515.74595 0 Loop time of 0.712752 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743564715 -515.745951491 -515.745951491 Force two-norm initial, final = 0.816752 2.58502e-06 Force max component initial, final = 0.745395 2.41392e-06 Final line search alpha, max atom move = 1 2.41392e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60837 | 0.60837 | 0.60837 | 0.0 | 85.36 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.33 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 2.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.0592 | | | 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: 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 = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128504 -515.70906 -515.70906 391.90294 50.126742 241.22443 884.35765 -515.70906 0 1128600 -515.71096 -515.71096 3.0544803 36.537132 11.093587 -38.467278 -515.71096 0 1128700 -515.71098 -515.71098 -0.17644305 1.6797224 3.3409731 -5.5500246 -515.71098 0 1128800 -515.71098 -515.71098 1.6956222 0.69610119 1.3213002 3.0694652 -515.71098 0 1128900 -515.71098 -515.71098 -0.16917837 -0.18031407 -0.042671994 -0.28454903 -515.71098 0 1129000 -515.71098 -515.71098 0.0019180472 -0.00081765966 0.00051748139 0.0060543199 -515.71098 0 1129006 -515.71098 -515.71098 0.00015220794 -0.0042870998 -0.001406444 0.0061501676 -515.71098 0 Loop time of 0.436495 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 = -515.709063811 -515.710979766 -515.710979766 Force two-norm initial, final = 0.743659 6.06744e-06 Force max component initial, final = 0.699697 4.86575e-06 Final line search alpha, max atom move = 1 4.86575e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3581 | 0.3581 | 0.3581 | 0.0 | 82.04 Neigh | 0.029357 | 0.029357 | 0.029357 | 0.0 | 6.73 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 3.02 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03532 | | | 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: 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 = 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 : 1129006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129006 -515.68618 -515.68618 280.00402 -116.80248 177.79365 779.02088 -515.68618 0 1129100 -515.68745 -515.68745 -1.1266562 -3.0918042 -7.3532207 7.0650564 -515.68745 0 1129200 -515.68747 -515.68747 -2.8207518 -4.5242929 -1.8857489 -2.0522136 -515.68747 0 1129300 -515.68747 -515.68747 -0.068098806 -0.019149658 -0.25476659 0.069619833 -515.68747 0 1129400 -515.68747 -515.68747 -0.02255604 -0.028992785 -0.02380332 -0.014872016 -515.68747 0 1129500 -515.68747 -515.68747 -5.396673e-05 3.0344613e-05 3.4291273e-05 -0.00022653608 -515.68747 0 1129502 -515.68747 -515.68747 -0.00029920855 -0.00029633385 -0.000409194 -0.00019209781 -515.68747 0 Loop time of 0.434316 on 1 procs for 496 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 = -515.686184075 -515.687467795 -515.687467795 Force two-norm initial, final = 0.649065 4.28515e-07 Force max component initial, final = 0.616533 3.23926e-07 Final line search alpha, max atom move = 1 3.23926e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35805 | 0.35805 | 0.35805 | 0.0 | 82.44 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 6.47 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 3.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.10 Other | | 0.03448 | | | 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 = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129502 -515.67399 -515.67399 246.04372 -41.561371 105.01803 674.67452 -515.67399 0 1129600 -515.67489 -515.67489 -3.256091 8.6330172 -15.249751 -3.151539 -515.67489 0 1129700 -515.6749 -515.6749 -0.46076669 -2.9405132 2.8183217 -1.2601086 -515.6749 0 1129800 -515.6749 -515.6749 -0.010270694 0.096438735 -0.0027795975 -0.12447122 -515.6749 0 1129874 -515.6749 -515.6749 0.0011190605 0.001695157 0.00064214024 0.0010198844 -515.6749 0 Loop time of 0.355835 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673985882 -515.674896578 -515.674896578 Force two-norm initial, final = 0.547374 1.04797e-05 Force max component initial, final = 0.53408 2.37437e-06 Final line search alpha, max atom move = 1 2.37437e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28615 | 0.28615 | 0.28615 | 0.0 | 80.42 Neigh | 0.029243 | 0.029243 | 0.029243 | 0.0 | 8.22 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 3.15 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.11 Other | | 0.02881 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1129874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129874 -515.67315 -515.67315 211.57026 69.866848 44.034825 520.8091 -515.67315 0 1129900 -515.6735 -515.6735 -10.393444 -9.481871 -15.015526 -6.6829347 -515.6735 0 1130000 -515.67357 -515.67357 2.8002399 -1.3854826 7.6565254 2.129677 -515.67357 0 1130100 -515.67357 -515.67357 -0.26408747 0.99459769 -1.6985572 -0.088302848 -515.67357 0 1130200 -515.67357 -515.67357 0.60727614 0.43378556 1.1920179 0.19602498 -515.67357 0 1130300 -515.67357 -515.67357 0.078316377 -0.43930737 0.075171937 0.59908456 -515.67357 0 1130347 -515.67357 -515.67357 -0.0086636164 0.0091741109 -0.0038303886 -0.031334571 -515.67357 0 Loop time of 0.465332 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673151655 -515.673573168 -515.673573168 Force two-norm initial, final = 0.420255 3.20913e-05 Force max component initial, final = 0.412373 2.48094e-05 Final line search alpha, max atom move = 1 2.48094e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39177 | 0.39177 | 0.39177 | 0.0 | 84.19 Neigh | 0.019599 | 0.019599 | 0.019599 | 0.0 | 4.21 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 2.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.03975 | | | 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 = 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 : 1130347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130347 -515.68225 -515.68225 149.0144 160.92435 -23.456649 309.5755 -515.68225 0 1130400 -515.68237 -515.68237 1.9235944 -11.253318 -8.514833 25.538934 -515.68237 0 1130500 -515.68238 -515.68238 0.89370687 1.6578761 -1.7697441 2.7929886 -515.68238 0 1130600 -515.68238 -515.68238 0.3778477 1.0352453 0.38547678 -0.28717894 -515.68238 0 1130700 -515.68238 -515.68238 -0.030102925 0.070880827 -0.046908749 -0.11428085 -515.68238 0 1130799 -515.68238 -515.68238 1.0432414e-06 1.0586817e-06 -3.1084842e-06 5.1795269e-06 -515.68238 0 Loop time of 0.422422 on 1 procs for 452 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682254257 -515.682383911 -515.682383911 Force two-norm initial, final = 0.278822 9.62798e-08 Force max component initial, final = 0.24516 2.6625e-08 Final line search alpha, max atom move = 1 2.6625e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35636 | 0.35636 | 0.35636 | 0.0 | 84.36 Neigh | 0.017533 | 0.017533 | 0.017533 | 0.0 | 4.15 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 2.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.10 Other | | 0.03575 | | | 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 = 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 : 1130799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130799 -515.69935 -515.69935 79.82797 207.94417 -83.86338 115.40312 -515.69935 0 1130800 -515.69936 -515.69936 -78.81988 -43.163297 -120.43739 -72.858949 -515.69936 0 1130900 -515.69945 -515.69945 -0.46263324 -0.29762372 -0.079655923 -1.0106201 -515.69945 0 1131000 -515.69945 -515.69945 -0.17737321 -0.20476809 -0.053158119 -0.27419343 -515.69945 0 1131026 -515.69945 -515.69945 -0.062435739 -0.083946968 -0.086890087 -0.016470161 -515.69945 0 Loop time of 0.208291 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699349757 -515.699447681 -515.699447681 Force two-norm initial, final = 0.207215 0.000119101 Force max component initial, final = 0.164692 6.88244e-05 Final line search alpha, max atom move = 1 6.88244e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18132 | 0.18132 | 0.18132 | 0.0 | 87.05 Neigh | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 1.11 Comm | 0.0058351 | 0.0058351 | 0.0058351 | 0.0 | 2.80 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.11 Other | | 0.01855 | | | 8.90 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 = 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 : 1131026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131026 -515.72463 -515.72463 -77.697619 11.220754 -146.01351 -98.300098 -515.72463 0 1131100 -515.72498 -515.72498 7.8737482 13.466212 9.2291242 0.9259089 -515.72498 0 1131200 -515.72498 -515.72498 0.019279633 0.26394857 -0.16259689 -0.043512778 -515.72498 0 1131300 -515.72498 -515.72498 -0.08271487 -0.20530718 -0.0019705761 -0.040866848 -515.72498 0 1131400 -515.72498 -515.72498 -0.067101163 -0.041455001 -0.09615616 -0.063692328 -515.72498 0 1131403 -515.72498 -515.72498 0.075725427 0.079606183 0.10892284 0.038647255 -515.72498 0 Loop time of 0.368176 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724632189 -515.724981959 -515.724981959 Force two-norm initial, final = 0.171562 0.000112823 Force max component initial, final = 0.115648 8.62677e-05 Final line search alpha, max atom move = 1 8.62677e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31529 | 0.31529 | 0.31529 | 0.0 | 85.64 Neigh | 0.0089362 | 0.0089362 | 0.0089362 | 0.0 | 2.43 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 2.91 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.10 Other | | 0.03276 | | | 8.90 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 = 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 : 1131403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131403 -515.75974 -515.75974 -201.07304 -106.68882 -203.74591 -292.78441 -515.75974 0 1131500 -515.7605 -515.7605 -8.1973055 3.289024 -13.247737 -14.633203 -515.7605 0 1131600 -515.76051 -515.76051 -1.3634613 -0.18573517 -1.3172656 -2.5873831 -515.76051 0 1131700 -515.76051 -515.76051 -0.6650717 -0.31871005 -1.5836345 -0.092870588 -515.76051 0 1131800 -515.76051 -515.76051 0.010685969 -0.0079788536 0.010031397 0.030005364 -515.76051 0 1131807 -515.76051 -515.76051 -0.00019320374 6.2047019e-05 0.00068913527 -0.0013307935 -515.76051 0 Loop time of 0.414509 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759741842 -515.760510726 -515.760510726 Force two-norm initial, final = 0.324225 2.15212e-06 Force max component initial, final = 0.231879 1.05389e-06 Final line search alpha, max atom move = 1 1.05389e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34178 | 0.34178 | 0.34178 | 0.0 | 82.45 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 5.56 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03659 | | | 8.83 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 = 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 : 1131807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131807 -515.80389 -515.80389 -314.93506 -199.07249 -270.50471 -475.22799 -515.80389 0 1131900 -515.80509 -515.80509 -1.061245 -1.0854978 2.5597985 -4.6580357 -515.80509 0 1132000 -515.8051 -515.8051 -0.14463568 0.38520227 0.58478507 -1.4038944 -515.8051 0 1132100 -515.8051 -515.8051 -0.74604432 -0.13172421 -1.1921702 -0.91423855 -515.8051 0 1132200 -515.8051 -515.8051 0.10657344 0.067288071 0.12485045 0.12758179 -515.8051 0 1132300 -515.8051 -515.8051 0.0025949922 0.0021865975 0.0040258145 0.0015725644 -515.8051 0 1132336 -515.8051 -515.8051 8.7959491e-06 5.9263552e-06 9.253498e-06 1.1207994e-05 -515.8051 0 Loop time of 0.503955 on 1 procs for 529 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 = -515.803892854 -515.805099823 -515.805099823 Force two-norm initial, final = 0.487735 1.79272e-08 Force max component initial, final = 0.376311 8.87436e-09 Final line search alpha, max atom move = 1 8.87436e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41572 | 0.41572 | 0.41572 | 0.0 | 82.49 Neigh | 0.030904 | 0.030904 | 0.030904 | 0.0 | 6.13 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 2.98 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04173 | | | 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 = 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 : 1132336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132336 -515.85243 -515.85243 -288.59961 -51.011984 -291.03811 -523.74873 -515.85243 0 1132400 -515.85353 -515.85353 -20.073553 -17.790426 -3.5000239 -38.93021 -515.85353 0 1132500 -515.85356 -515.85356 -0.22956205 -0.20741097 -0.31598612 -0.16528906 -515.85356 0 1132600 -515.85356 -515.85356 0.16335381 0.078201005 0.27752903 0.1343314 -515.85356 0 1132700 -515.85356 -515.85356 0.20685782 0.33534203 0.35400106 -0.068769632 -515.85356 0 1132800 -515.85356 -515.85356 -7.8409078e-05 -0.00044180238 -0.00046904751 0.00067562266 -515.85356 0 1132900 -515.85356 -515.85356 -7.8264365e-06 1.6451084e-05 -3.5690052e-05 -4.240341e-06 -515.85356 0 1132933 -515.85356 -515.85356 1.0805946e-05 1.230244e-05 1.2200746e-05 7.9146518e-06 -515.85356 0 Loop time of 0.589857 on 1 procs for 597 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 = -515.852426879 -515.85355911 -515.85355911 Force two-norm initial, final = 0.499239 1.51453e-08 Force max component initial, final = 0.41464 9.73732e-09 Final line search alpha, max atom move = 1 9.73732e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 84.10 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 4.29 Comm | 0.017418 | 0.017418 | 0.017418 | 0.0 | 2.95 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.05039 | | | 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 = 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 : 1132933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132933 -515.89496 -515.89496 -162.20465 187.77664 -261.88632 -412.50426 -515.89496 0 1133000 -515.89561 -515.89561 1.9853635 -3.0588701 1.6813778 7.3335827 -515.89561 0 1133100 -515.89562 -515.89562 -0.6776246 -1.8696523 -1.7978819 1.6346604 -515.89562 0 1133200 -515.89562 -515.89562 -0.052537803 -0.17511428 -0.21746282 0.23496369 -515.89562 0 1133300 -515.89562 -515.89562 0.013929286 -0.067951514 -0.036825024 0.14656439 -515.89562 0 1133400 -515.89562 -515.89562 0.00030530116 -5.8662378e-05 0.00059757682 0.00037698902 -515.89562 0 1133402 -515.89562 -515.89562 0.016766128 0.01771723 0.045421933 -0.012840779 -515.89562 0 Loop time of 0.482059 on 1 procs for 469 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 = -515.89496222 -515.895624192 -515.895624192 Force two-norm initial, final = 0.428678 4.00148e-05 Force max component initial, final = 0.326505 3.59514e-05 Final line search alpha, max atom move = 1 3.59514e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40097 | 0.40097 | 0.40097 | 0.0 | 83.18 Neigh | 0.026409 | 0.026409 | 0.026409 | 0.0 | 5.48 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.95 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.10 Other | | 0.03989 | | | 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 = 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 : 1133402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133402 -515.92085 -515.92085 -11.86078 360.93402 -210.79707 -185.71929 -515.92085 0 1133500 -515.92102 -515.92102 0.66913647 5.4571896 -3.4840981 0.034317857 -515.92102 0 1133600 -515.92102 -515.92102 -0.84040312 -0.33870037 -0.31291519 -1.8695938 -515.92102 0 1133700 -515.92102 -515.92102 -0.46988819 -0.88583892 -0.9121503 0.38832464 -515.92102 0 1133800 -515.92102 -515.92102 0.015197857 0.016135657 0.017066982 0.012390931 -515.92102 0 1133900 -515.92102 -515.92102 5.6438948e-05 -2.3240882e-05 1.0413974e-05 0.00018214375 -515.92102 0 1133934 -515.92102 -515.92102 1.3913142e-05 -6.9019957e-05 0.00022897527 -0.00011821589 -515.92102 0 Loop time of 0.522849 on 1 procs for 532 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 = -515.920850481 -515.921016404 -515.921016404 Force two-norm initial, final = 0.365301 2.77983e-07 Force max component initial, final = 0.285648 1.81232e-07 Final line search alpha, max atom move = 1 1.81232e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45377 | 0.45377 | 0.45377 | 0.0 | 86.79 Neigh | 0.0074484 | 0.0074484 | 0.0074484 | 0.0 | 1.42 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 2.81 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.11 Other | | 0.04625 | | | 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: 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 = 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 : 1133934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133934 -515.92229 -515.92229 127.56721 444.38035 -141.02886 79.350157 -515.92229 0 1134000 -515.92236 -515.92236 -0.35428113 1.3494814 -1.0772286 -1.3350961 -515.92236 0 1134100 -515.92236 -515.92236 0.16324641 0.16676147 0.16434715 0.1586306 -515.92236 0 1134200 -515.92236 -515.92236 -0.10518038 -0.076174198 -0.13688347 -0.10248348 -515.92236 0 1134211 -515.92236 -515.92236 0.052717729 0.085173884 0.0054476031 0.0675317 -515.92236 0 Loop time of 0.242463 on 1 procs for 277 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 = -515.922292607 -515.922357928 -515.922357928 Force two-norm initial, final = 0.375061 8.67676e-05 Force max component initial, final = 0.35168 6.73993e-05 Final line search alpha, max atom move = 1 6.73993e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21244 | 0.21244 | 0.21244 | 0.0 | 87.62 Neigh | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 1.11 Comm | 0.0066304 | 0.0066304 | 0.0066304 | 0.0 | 2.73 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.11 Other | | 0.02039 | | | 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: 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 : 1134211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134211 -515.89598 -515.89598 212.88342 434.86718 -68.52075 272.30382 -515.89598 0 1134300 -515.89644 -515.89644 -20.645896 -12.02446 -8.9251015 -40.988127 -515.89644 0 1134400 -515.89645 -515.89645 1.6354771 2.2229787 2.8989825 -0.21552984 -515.89645 0 1134500 -515.89645 -515.89645 0.36888695 0.47723417 -0.079649683 0.70907635 -515.89645 0 1134600 -515.89645 -515.89645 0.0082705097 0.054231618 0.010827341 -0.04024743 -515.89645 0 1134661 -515.89645 -515.89645 -0.00013232998 0.0051563579 0.001922595 -0.0074759429 -515.89645 0 Loop time of 0.448526 on 1 procs for 450 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 = -515.895978262 -515.896449748 -515.896449748 Force two-norm initial, final = 0.421386 7.36878e-06 Force max component initial, final = 0.344178 5.91734e-06 Final line search alpha, max atom move = 1 5.91734e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36791 | 0.36791 | 0.36791 | 0.0 | 82.03 Neigh | 0.029744 | 0.029744 | 0.029744 | 0.0 | 6.63 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 3.03 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.03673 | | | 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 = 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 : 1134661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134661 -515.84234 -515.84234 235.94385 326.54369 -38.451717 419.73958 -515.84234 0 1134700 -515.84351 -515.84351 24.318118 80.873072 -17.806816 9.8880961 -515.84351 0 1134800 -515.84357 -515.84357 1.4099952 0.87199927 1.3022765 2.0557099 -515.84357 0 1134900 -515.84357 -515.84357 -0.043242618 -0.92818229 0.0166065 0.78184793 -515.84357 0 1135000 -515.84357 -515.84357 0.047421602 -0.12362285 0.13158775 0.13429991 -515.84357 0 1135026 -515.84357 -515.84357 0.00057140955 -0.0058838139 -0.0048353585 0.012433401 -515.84357 0 Loop time of 0.361278 on 1 procs for 365 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842336006 -515.84356976 -515.84356976 Force two-norm initial, final = 0.453503 2.88227e-05 Force max component initial, final = 0.332259 9.8425e-06 Final line search alpha, max atom move = 1 9.8425e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29326 | 0.29326 | 0.29326 | 0.0 | 81.17 Neigh | 0.026684 | 0.026684 | 0.026684 | 0.0 | 7.39 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 3.10 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.12 Other | | 0.02967 | | | 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: 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 = 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 : 1135026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135026 -515.76295 -515.76295 227.79029 150.18135 -50.182627 583.37215 -515.76295 0 1135100 -515.76512 -515.76512 36.192665 -14.429102 83.35017 39.656928 -515.76512 0 1135200 -515.76515 -515.76515 -2.5186065 -0.84069458 -7.8971746 1.1820498 -515.76515 0 1135300 -515.76515 -515.76515 0.10008277 2.6584064 -1.9961493 -0.36200869 -515.76515 0 1135400 -515.76516 -515.76516 0.20786205 0.40645649 0.42231713 -0.20518746 -515.76516 0 1135500 -515.76516 -515.76516 -1.0148401 -1.5545265 -0.38988263 -1.1001111 -515.76516 0 1135600 -515.76516 -515.76516 -0.033112096 0.068037811 0.028588927 -0.19596302 -515.76516 0 1135602 -515.76516 -515.76516 -0.007593512 -0.019111324 0.00091682087 -0.0045860326 -515.76516 0 Loop time of 0.569453 on 1 procs for 576 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 = -515.762954014 -515.765155324 -515.765155324 Force two-norm initial, final = 0.527989 3.82468e-05 Force max component initial, final = 0.46188 1.51344e-05 Final line search alpha, max atom move = 1 1.51344e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44711 | 0.44711 | 0.44711 | 0.0 | 78.52 Neigh | 0.058906 | 0.058906 | 0.058906 | 0.0 | 10.34 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 3.25 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.04425 | | | 7.77 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: 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 = 125 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 : 1135602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135602 -515.66196 -515.66196 297.60023 87.217215 2.5253541 803.05812 -515.66196 0 1135700 -515.66564 -515.66564 3.1177705 17.985921 -10.79579 2.1631804 -515.66564 0 1135800 -515.66566 -515.66566 0.43707623 2.1022045 -0.81792048 0.026944702 -515.66566 0 1135900 -515.66566 -515.66566 0.18512728 -0.56624355 0.1341978 0.9874276 -515.66566 0 1136000 -515.66566 -515.66566 -0.019463331 -0.063430006 0.068184649 -0.063144637 -515.66566 0 1136040 -515.66566 -515.66566 0.0044605442 0.0058691673 0.0066356018 0.00087686338 -515.66566 0 Loop time of 0.41344 on 1 procs for 438 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661961425 -515.665659115 -515.665659115 Force two-norm initial, final = 0.699489 8.38707e-06 Force max component initial, final = 0.635943 5.25618e-06 Final line search alpha, max atom move = 1 5.25618e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34132 | 0.34132 | 0.34132 | 0.0 | 82.56 Neigh | 0.026001 | 0.026001 | 0.026001 | 0.0 | 6.29 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.99 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.11 Other | | 0.03321 | | | 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 = 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 : 1136040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136040 -515.54856 -515.54856 371.95945 74.78735 50.372717 990.71828 -515.54856 0 1136100 -515.55362 -515.55362 -50.673761 -40.024935 -45.56785 -66.428496 -515.55362 0 1136200 -515.55376 -515.55376 2.1721922 2.8379794 2.0836565 1.5949408 -515.55376 0 1136300 -515.55376 -515.55376 0.014339462 -0.080261568 -0.023854559 0.14713451 -515.55376 0 1136400 -515.55376 -515.55376 -0.035280898 -0.036746356 -0.035449264 -0.033647074 -515.55376 0 1136439 -515.55376 -515.55376 -6.8097978e-05 0.00091117793 0.00097254202 -0.0020880139 -515.55376 0 Loop time of 0.391128 on 1 procs for 399 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548563817 -515.553760324 -515.553760324 Force two-norm initial, final = 0.853847 2.02967e-06 Force max component initial, final = 0.784772 1.6539e-06 Final line search alpha, max atom move = 1 1.6539e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30861 | 0.30861 | 0.30861 | 0.0 | 78.90 Neigh | 0.03957 | 0.03957 | 0.03957 | 0.0 | 10.12 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 3.15 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.10 Other | | 0.03019 | | | 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1136439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136439 -515.43111 -515.43111 348.63724 -42.288829 24.979754 1063.2208 -515.43111 0 1136500 -515.43667 -515.43667 -9.4546074 -48.63777 45.996782 -25.722834 -515.43667 0 1136600 -515.43679 -515.43679 0.4195475 -4.6950374 3.5094261 2.4442538 -515.43679 0 1136700 -515.4368 -515.4368 2.0696968 3.0287959 0.77408404 2.4062103 -515.4368 0 1136800 -515.4368 -515.4368 0.067076736 0.053132533 0.04199441 0.10610327 -515.4368 0 1136900 -515.4368 -515.4368 0.00094203372 -0.00034996417 -0.001276201 0.0044522663 -515.4368 0 1136933 -515.4368 -515.4368 -0.00074744173 -0.0080734603 0.00569313 0.00013800507 -515.4368 0 Loop time of 0.471869 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431112886 -515.436797 -515.436797 Force two-norm initial, final = 0.909404 8.72801e-06 Force max component initial, final = 0.842506 6.40044e-06 Final line search alpha, max atom move = 1 6.40044e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 80.69 Neigh | 0.039262 | 0.039262 | 0.039262 | 0.0 | 8.32 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.10 Other | | 0.03685 | | | 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: 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 = 97 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136933 -515.31213 -515.31213 261.85534 -237.48512 -21.849191 1044.9003 -515.31213 0 1137000 -515.3174 -515.3174 0.54948866 -40.443106 -32.3629 74.454472 -515.3174 0 1137100 -515.31752 -515.31752 -1.051599 -6.3456192 12.134224 -8.943402 -515.31752 0 1137200 -515.31752 -515.31752 2.9853767 0.89971197 5.4203152 2.636103 -515.31752 0 1137300 -515.31752 -515.31752 0.078082623 -0.12794205 0.18099885 0.18119107 -515.31752 0 1137400 -515.31752 -515.31752 0.061237418 -0.04173856 -0.11704239 0.34249321 -515.31752 0 1137500 -515.31752 -515.31752 0.052640271 -0.11070696 0.2902399 -0.021612133 -515.31752 0 1137600 -515.31752 -515.31752 0.043187894 -0.038783594 0.15030769 0.018039583 -515.31752 0 1137700 -515.31752 -515.31752 -0.0058475272 -0.010215509 -0.010218349 0.0028912768 -515.31752 0 1137706 -515.31752 -515.31752 -0.0046443461 -0.004724597 -0.0052970142 -0.003911427 -515.31752 0 Loop time of 0.685364 on 1 procs for 773 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 = -515.312129902 -515.317520603 -515.317520603 Force two-norm initial, final = 0.910142 8.0235e-06 Force max component initial, final = 0.828285 4.20015e-06 Final line search alpha, max atom move = 1 4.20015e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 82.95 Neigh | 0.040965 | 0.040965 | 0.040965 | 0.0 | 5.98 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.05464 | | | 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 = 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 : 1137706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137706 -515.19505 -515.19505 281.86906 -223.60392 15.60947 1053.6016 -515.19505 0 1137800 -515.20037 -515.20037 10.844063 -34.363434 22.028572 44.867052 -515.20037 0 1137900 -515.20041 -515.20041 -3.2451383 -5.7761951 5.0211077 -8.9803275 -515.20041 0 1138000 -515.20041 -515.20041 0.50046954 0.85298157 0.17496961 0.47345744 -515.20041 0 1138100 -515.20041 -515.20041 -0.0087209655 -0.037598037 0.070147286 -0.058712145 -515.20041 0 1138200 -515.20041 -515.20041 -0.0050188225 -0.019815402 0.00152376 0.0032351743 -515.20041 0 1138216 -515.20041 -515.20041 0.0088290005 0.0050586915 0.0091888764 0.012239434 -515.20041 0 Loop time of 0.483856 on 1 procs for 510 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 = -515.195050142 -515.200409965 -515.200409965 Force two-norm initial, final = 0.911471 1.28261e-05 Force max component initial, final = 0.835451 9.70415e-06 Final line search alpha, max atom move = 1 9.70415e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38295 | 0.38295 | 0.38295 | 0.0 | 79.15 Neigh | 0.047375 | 0.047375 | 0.047375 | 0.0 | 9.79 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 3.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.10 Other | | 0.03755 | | | 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 = 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 : 1138216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138216 -515.0866 -515.0866 321.45448 -132.727 58.457565 1038.6329 -515.0866 0 1138300 -515.09171 -515.09171 11.198295 90.144861 -30.383098 -26.166877 -515.09171 0 1138400 -515.09174 -515.09174 -1.1486576 -1.3241221 -0.90867907 -1.2131716 -515.09174 0 1138500 -515.09174 -515.09174 1.4964183 3.7832093 2.9021932 -2.1961477 -515.09174 0 1138600 -515.09174 -515.09174 0.15440731 -0.3388536 0.40350168 0.39857384 -515.09174 0 1138700 -515.09174 -515.09174 -0.0032889206 -0.0039512928 -0.0011282586 -0.0047872106 -515.09174 0 1138773 -515.09174 -515.09174 -1.4295068e-05 9.9132594e-05 -0.00011774952 -2.4268274e-05 -515.09174 0 Loop time of 0.501943 on 1 procs for 557 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 = -515.086604867 -515.091737569 -515.091737569 Force two-norm initial, final = 0.884784 1.3504e-07 Force max component initial, final = 0.823876 9.34377e-08 Final line search alpha, max atom move = 1 9.34377e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41607 | 0.41607 | 0.41607 | 0.0 | 82.89 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 6.12 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 2.98 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.03958 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1138773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138773 -514.99279 -514.99279 380.40497 29.543947 100.10766 1011.5633 -514.99279 0 1138800 -514.99682 -514.99682 44.903072 -95.681499 107.16809 123.22262 -514.99682 0 1138900 -514.9976 -514.9976 60.310959 45.386958 45.829942 89.715979 -514.9976 0 1139000 -514.99763 -514.99763 8.486763 1.7588096 13.973604 9.7278751 -514.99763 0 1139100 -514.99763 -514.99763 -0.04800584 1.4933966 1.3430632 -2.9804773 -514.99763 0 1139200 -514.99763 -514.99763 0.0089258032 0.015759057 0.01578165 -0.0047632968 -514.99763 0 1139300 -514.99763 -514.99763 -0.00089266434 -0.0078167678 -0.00016858736 0.0053073621 -514.99763 0 1139306 -514.99763 -514.99763 -0.00031806261 -0.0025673143 0.00039673646 0.0012163901 -514.99763 0 Loop time of 0.523209 on 1 procs for 533 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 = -514.992789534 -514.997631691 -514.997631691 Force two-norm initial, final = 0.853824 2.66244e-06 Force max component initial, final = 0.802729 2.03831e-06 Final line search alpha, max atom move = 1 2.03831e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4107 | 0.4107 | 0.4107 | 0.0 | 78.50 Neigh | 0.054673 | 0.054673 | 0.054673 | 0.0 | 10.45 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 3.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.04037 | | | 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: 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 = 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 : 1139306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139306 -514.9196 -514.9196 456.06692 246.90905 140.7114 980.5803 -514.9196 0 1139400 -514.92412 -514.92412 37.301395 -39.791278 36.447712 115.24775 -514.92412 0 1139500 -514.92417 -514.92417 6.1473323 4.4416268 -0.83966578 14.840036 -514.92417 0 1139600 -514.92417 -514.92417 1.3918548 -0.56430594 2.9685171 1.7713531 -514.92417 0 1139700 -514.92417 -514.92417 -0.29880526 -0.21329462 -0.17147033 -0.51165083 -514.92417 0 1139800 -514.92417 -514.92417 0.0090422191 -0.0037680586 -0.0039834091 0.034878125 -514.92417 0 1139811 -514.92417 -514.92417 0.022082676 0.067607231 0.045401974 -0.046761176 -514.92417 0 Loop time of 0.471087 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 = -514.919602317 -514.924172491 -514.924172491 Force two-norm initial, final = 0.848959 8.67016e-05 Force max component initial, final = 0.778512 5.37017e-05 Final line search alpha, max atom move = 1 5.37017e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37947 | 0.37947 | 0.37947 | 0.0 | 80.55 Neigh | 0.039645 | 0.039645 | 0.039645 | 0.0 | 8.42 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 3.10 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.10 Other | | 0.03682 | | | 7.82 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: 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 = 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 : 1139811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139811 -514.87141 -514.87141 467.53356 337.5488 173.11521 891.93666 -514.87141 0 1139900 -514.87514 -514.87514 4.046889 0.7177799 -5.0872941 16.510181 -514.87514 0 1140000 -514.87515 -514.87515 1.3762257 1.7830955 -0.98659964 3.3321812 -514.87515 0 1140100 -514.87516 -514.87516 0.3791293 0.53443013 0.31328565 0.28967213 -514.87516 0 1140200 -514.87516 -514.87516 0.29840248 0.43883209 0.27461135 0.181764 -514.87516 0 1140245 -514.87516 -514.87516 0.0029487318 -0.00076693547 0.0082617363 0.0013513946 -514.87516 0 Loop time of 0.388165 on 1 procs for 434 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 = -514.871413836 -514.875155603 -514.875155603 Force two-norm initial, final = 0.798148 8.28464e-06 Force max component initial, final = 0.708531 6.56669e-06 Final line search alpha, max atom move = 1 6.56669e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31787 | 0.31787 | 0.31787 | 0.0 | 81.89 Neigh | 0.027879 | 0.027879 | 0.027879 | 0.0 | 7.18 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.10 Other | | 0.02984 | | | 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: 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 : 1140245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140245 -514.84442 -514.84442 305.05923 78.477708 174.74412 661.95587 -514.84442 0 1140300 -514.84618 -514.84618 139.64247 100.81069 95.457419 222.65928 -514.84618 0 1140400 -514.84634 -514.84634 -0.48364027 -0.4534046 6.3501519 -7.3476681 -514.84634 0 1140500 -514.84634 -514.84634 0.0042244014 -0.0056497606 0.0076388778 0.010684087 -514.84634 0 1140593 -514.84634 -514.84634 -0.015129501 0.045830547 -0.031578276 -0.059640775 -514.84634 0 Loop time of 0.315336 on 1 procs for 348 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844419085 -514.846338962 -514.846338962 Force two-norm initial, final = 0.564968 6.63386e-05 Force max component initial, final = 0.52614 4.74046e-05 Final line search alpha, max atom move = 1 4.74046e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25079 | 0.25079 | 0.25079 | 0.0 | 79.53 Neigh | 0.030891 | 0.030891 | 0.030891 | 0.0 | 9.80 Comm | 0.0097594 | 0.0097594 | 0.0097594 | 0.0 | 3.09 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.10 Other | | 0.02355 | | | 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: 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 = 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 : 1140593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140593 -514.83112 -514.83112 198.00914 32.843618 123.15575 438.02807 -514.83112 0 1140600 -514.83146 -514.83146 2.0469427 77.605937 60.141865 -131.60697 -514.83146 0 1140700 -514.83187 -514.83187 -1.2155855 -8.6154023 9.1174587 -4.1488128 -514.83187 0 1140800 -514.83187 -514.83187 1.435528 1.9967707 0.25130837 2.0585049 -514.83187 0 1140900 -514.83187 -514.83187 -0.060887514 -0.50277631 1.1662786 -0.84616482 -514.83187 0 1141000 -514.83187 -514.83187 -0.00092291657 0.15676495 -0.09209935 -0.067434348 -514.83187 0 1141027 -514.83187 -514.83187 -0.011094669 -0.013535697 -0.01156081 -0.0081874993 -514.83187 0 Loop time of 0.376853 on 1 procs for 434 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 = -514.831123563 -514.831871647 -514.831871647 Force two-norm initial, final = 0.371858 2.37919e-05 Force max component initial, final = 0.348296 1.07657e-05 Final line search alpha, max atom move = 1 1.07657e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31397 | 0.31397 | 0.31397 | 0.0 | 83.31 Neigh | 0.022339 | 0.022339 | 0.022339 | 0.0 | 5.93 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 2.91 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.10 Other | | 0.02913 | | | 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: 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 = 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 : 1141027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141027 -514.8292 -514.8292 66.421865 28.788428 28.9145 141.56267 -514.8292 0 1141100 -514.82926 -514.82926 -5.010528 -2.7334344 -5.8597347 -6.4384149 -514.82926 0 1141200 -514.82927 -514.82927 0.18124298 -0.55490723 0.12112199 0.97751417 -514.82927 0 1141242 -514.82927 -514.82927 -0.049847598 -0.097527352 -0.071809676 0.019794236 -514.82927 0 Loop time of 0.18941 on 1 procs for 215 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 = -514.829200694 -514.829267262 -514.829267262 Force two-norm initial, final = 0.119593 0.000145176 Force max component initial, final = 0.112591 7.75731e-05 Final line search alpha, max atom move = 1 7.75731e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15672 | 0.15672 | 0.15672 | 0.0 | 82.74 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 6.29 Comm | 0.005661 | 0.005661 | 0.005661 | 0.0 | 2.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.11 Other | | 0.01489 | | | 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: 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 = 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 : 1141242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141242 -514.83702 -514.83702 -82.062831 9.3933676 -66.331394 -189.25047 -514.83702 0 1141300 -514.83714 -514.83714 -2.756171 -6.7463547 4.1962095 -5.7183678 -514.83714 0 1141400 -514.83715 -514.83715 -0.28824639 -2.463339 0.93837234 0.66022744 -514.83715 0 1141500 -514.83715 -514.83715 0.011954186 0.13231933 0.0033411756 -0.099797944 -514.83715 0 1141532 -514.83715 -514.83715 0.0027911043 -0.014924564 0.011444227 0.01185365 -514.83715 0 Loop time of 0.255019 on 1 procs for 290 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 = -514.837024675 -514.837150005 -514.837150005 Force two-norm initial, final = 0.163453 2.49076e-05 Force max component initial, final = 0.15053 1.18697e-05 Final line search alpha, max atom move = 1 1.18697e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21634 | 0.21634 | 0.21634 | 0.0 | 84.83 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 4.16 Comm | 0.0071876 | 0.0071876 | 0.0071876 | 0.0 | 2.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.10 Other | | 0.02056 | | | 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 = 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 : 1141532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141532 -514.85527 -514.85527 -212.27476 -1.8993819 -149.85746 -485.06744 -514.85527 0 1141600 -514.85606 -514.85606 -8.0320414 -24.487565 38.348301 -37.956861 -514.85606 0 1141700 -514.85609 -514.85609 0.046841941 -0.83115641 1.5395075 -0.56782521 -514.85609 0 1141800 -514.85609 -514.85609 -0.018488937 -0.18884867 0.11484252 0.018539341 -514.85609 0 1141893 -514.85609 -514.85609 0.074666163 0.13362346 0.11376647 -0.023391443 -514.85609 0 Loop time of 0.313515 on 1 procs for 361 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 = -514.855265486 -514.856086923 -514.856086923 Force two-norm initial, final = 0.413701 0.000141343 Force max component initial, final = 0.385787 0.000106245 Final line search alpha, max atom move = 1 0.000106245 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 83.59 Neigh | 0.016846 | 0.016846 | 0.016846 | 0.0 | 5.37 Comm | 0.009347 | 0.009347 | 0.009347 | 0.0 | 2.98 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.11 Other | | 0.02488 | | | 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 = 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 : 1141893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141893 -514.886 -514.886 -349.64685 -92.981681 -198.71243 -757.24645 -514.886 0 1141900 -514.8871 -514.8871 -44.596568 -21.933813 -83.977372 -27.878519 -514.8871 0 1142000 -514.88816 -514.88816 2.23547 2.038096 15.741731 -11.073417 -514.88816 0 1142100 -514.88817 -514.88817 1.6518784 -0.097822272 2.5029192 2.5505383 -514.88817 0 1142200 -514.88818 -514.88818 0.38895503 0.50044936 -1.1177773 1.7841931 -514.88818 0 1142300 -514.88818 -514.88818 0.34607727 0.87704496 0.56668034 -0.4054935 -514.88818 0 1142400 -514.88818 -514.88818 -0.0021871998 -0.0016870387 0.00037083954 -0.0052454003 -514.88818 0 1142437 -514.88818 -514.88818 0.0016536385 0.0016504496 0.0006836749 0.0026267911 -514.88818 0 Loop time of 0.474733 on 1 procs for 544 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 = -514.885999794 -514.888176542 -514.888176542 Force two-norm initial, final = 0.64396 2.83664e-06 Force max component initial, final = 0.602116 2.0886e-06 Final line search alpha, max atom move = 1 2.0886e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3934 | 0.3934 | 0.3934 | 0.0 | 82.87 Neigh | 0.028709 | 0.028709 | 0.028709 | 0.0 | 6.05 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.0378 | | | 7.96 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: 19510 ave 19510 max 19510 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 = 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 : 1142437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142437 -514.9359 -514.9359 -538.25126 -357.94993 -202.68041 -1054.1234 -514.9359 0 1142500 -514.9401 -514.9401 -15.107577 -11.504309 -27.302369 -6.5160548 -514.9401 0 1142600 -514.94044 -514.94044 -4.872161 7.2946777 -5.7141542 -16.197007 -514.94044 0 1142700 -514.94045 -514.94045 -0.38408305 3.9838533 -0.32245467 -4.8136478 -514.94045 0 1142800 -514.94045 -514.94045 -0.28605343 -0.32039292 -0.78080613 0.24303876 -514.94045 0 1142900 -514.94045 -514.94045 -0.014816811 -0.012289367 -0.014836742 -0.017324323 -514.94045 0 1142942 -514.94045 -514.94045 -0.0020277541 0.022122402 -0.014282689 -0.013922975 -514.94045 0 Loop time of 0.481081 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.935896287 -514.940454946 -514.940454946 Force two-norm initial, final = 0.925227 3.17314e-05 Force max component initial, final = 0.837834 1.75738e-05 Final line search alpha, max atom move = 1 1.75738e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38054 | 0.38054 | 0.38054 | 0.0 | 79.10 Neigh | 0.046505 | 0.046505 | 0.046505 | 0.0 | 9.67 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.10 Other | | 0.03781 | | | 7.86 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 = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142942 -515.01094 -515.01094 -549.69434 -272.55441 -173.76676 -1202.7619 -515.01094 0 1143000 -515.01666 -515.01666 34.260861 33.234586 32.347762 37.200236 -515.01666 0 1143100 -515.01683 -515.01683 3.3579973 3.0567728 5.5594603 1.4577589 -515.01683 0 1143200 -515.01684 -515.01684 3.1129393 2.0503055 4.6086422 2.6798701 -515.01684 0 1143300 -515.01684 -515.01684 -0.19246635 1.9539714 -0.043474307 -2.4878961 -515.01684 0 1143400 -515.01684 -515.01684 -0.15563522 0.22886278 -0.67468822 -0.021080222 -515.01684 0 1143500 -515.01684 -515.01684 -0.0010690734 0.00027399445 -0.0016275033 -0.0018537112 -515.01684 0 1143599 -515.01684 -515.01684 0.0003114749 -0.00085621597 0.0018080228 -1.7382128e-05 -515.01684 0 Loop time of 0.564606 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010935636 -515.016837036 -515.016837036 Force two-norm initial, final = 1.02256 1.60274e-06 Force max component initial, final = 0.955389 1.43529e-06 Final line search alpha, max atom move = 1 1.43529e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46885 | 0.46885 | 0.46885 | 0.0 | 83.04 Neigh | 0.034227 | 0.034227 | 0.034227 | 0.0 | 6.06 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.11 Other | | 0.044 | | | 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: 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 = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143599 -515.10711 -515.10711 -489.69383 -67.357005 -131.55964 -1270.1649 -515.10711 0 1143600 -515.10732 -515.10732 237.20761 379.07948 344.90326 -12.359913 -515.10732 0 1143700 -515.11346 -515.11346 -1.6847007 35.204053 -37.076934 -3.1812216 -515.11346 0 1143800 -515.11349 -515.11349 -3.2564382 8.1369423 -1.4275088 -16.478748 -515.11349 0 1143900 -515.1135 -515.1135 0.044911259 -0.071079835 0.24937619 -0.043562584 -515.1135 0 1144000 -515.1135 -515.1135 0.010123924 -0.023841269 -0.020080461 0.074293502 -515.1135 0 1144086 -515.1135 -515.1135 0.00015968826 -0.0026694552 0.0046542542 -0.0015057342 -515.1135 0 Loop time of 0.426551 on 1 procs for 487 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10710892 -515.11349622 -515.11349622 Force two-norm initial, final = 1.05444 4.56618e-06 Force max component initial, final = 1.00829 3.69277e-06 Final line search alpha, max atom move = 1 3.69277e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35215 | 0.35215 | 0.35215 | 0.0 | 82.56 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 6.55 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 3.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.11 Other | | 0.03301 | | | 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: 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 = 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 : 1144086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144086 -515.21774 -515.21774 -441.11253 80.184171 -86.680145 -1316.8416 -515.21774 0 1144100 -515.22269 -515.22269 -531.72186 -931.04738 -29.835515 -634.28267 -515.22269 0 1144200 -515.22442 -515.22442 -31.244385 -67.110864 -23.398362 -3.2239299 -515.22442 0 1144300 -515.22444 -515.22444 -0.090905982 -0.10030236 -0.39689952 0.22448394 -515.22444 0 1144400 -515.22444 -515.22444 -0.016252439 0.037271475 -0.011560225 -0.074468568 -515.22444 0 1144500 -515.22444 -515.22444 -0.012669134 -0.012581575 -0.022121357 -0.0033044718 -515.22444 0 1144530 -515.22444 -515.22444 -0.00014599666 0.0028118713 -0.0021336469 -0.0011162144 -515.22444 0 Loop time of 0.39372 on 1 procs for 444 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 = -515.217736626 -515.224438753 -515.224438753 Force two-norm initial, final = 1.09327 2.97033e-06 Force max component initial, final = 1.04477 2.2295e-06 Final line search alpha, max atom move = 1 2.2295e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31578 | 0.31578 | 0.31578 | 0.0 | 80.20 Neigh | 0.035152 | 0.035152 | 0.035152 | 0.0 | 8.93 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 3.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.11 Other | | 0.03 | | | 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: 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 = 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 : 1144530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144530 -515.33644 -515.33644 -408.69501 156.5524 -40.430929 -1342.2065 -515.33644 0 1144600 -515.34302 -515.34302 1.7252591 13.513623 37.129153 -45.466998 -515.34302 0 1144700 -515.34329 -515.34329 2.0627926 1.6983427 -5.9820377 10.472073 -515.34329 0 1144800 -515.3433 -515.3433 0.53729238 0.58841777 -0.31345417 1.3369135 -515.3433 0 1144900 -515.3433 -515.3433 -0.028964148 1.6904551 -0.96050146 -0.81684612 -515.3433 0 1145000 -515.3433 -515.3433 -0.085650425 -0.06005371 -0.11690466 -0.079992911 -515.3433 0 1145100 -515.3433 -515.3433 -0.00024461252 -0.00026861957 -0.00028072569 -0.0001844923 -515.3433 0 1145200 -515.3433 -515.3433 -6.3813519e-06 -1.812296e-05 -3.5775986e-06 2.5565023e-06 -515.3433 0 1145264 -515.3433 -515.3433 -3.8008504e-07 -3.4778922e-07 -4.7836974e-07 -3.1409616e-07 -515.3433 0 Loop time of 0.650352 on 1 procs for 734 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 = -515.336436543 -515.343296654 -515.343296654 Force two-norm initial, final = 1.12027 1.77216e-09 Force max component initial, final = 1.06437 3.79201e-10 Final line search alpha, max atom move = 1 3.79201e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53029 | 0.53029 | 0.53029 | 0.0 | 81.54 Neigh | 0.047884 | 0.047884 | 0.047884 | 0.0 | 7.36 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.08 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.05136 | | | 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 = 122 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 : 1145264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145264 -515.4566 -515.4566 -404.26989 141.91384 -5.3785706 -1349.3449 -515.4566 0 1145300 -515.46313 -515.46313 3.9619073 19.801592 28.610088 -36.525958 -515.46313 0 1145400 -515.46359 -515.46359 -0.52865537 -0.83682289 -0.54824769 -0.20089554 -515.46359 0 1145500 -515.46359 -515.46359 2.2491279 1.306547 1.2710856 4.1697511 -515.46359 0 1145600 -515.46359 -515.46359 0.05939036 0.026820402 -0.4988116 0.65016228 -515.46359 0 1145700 -515.46359 -515.46359 0.016434944 0.078199029 4.3258216e-05 -0.028937454 -515.46359 0 1145719 -515.46359 -515.46359 -0.00016700218 0.0002686955 -0.00023360471 -0.00053609735 -515.46359 0 Loop time of 0.411923 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 = -515.456601191 -515.463592118 -515.463592118 Force two-norm initial, final = 1.12658 5.09387e-06 Force max component initial, final = 1.06958 1.40228e-06 Final line search alpha, max atom move = 1 1.40228e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33773 | 0.33773 | 0.33773 | 0.0 | 81.99 Neigh | 0.027583 | 0.027583 | 0.027583 | 0.0 | 6.70 Comm | 0.012763 | 0.012763 | 0.012763 | 0.0 | 3.10 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03327 | | | 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: 19510 ave 19510 max 19510 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 : 1145719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145719 -515.57545 -515.57545 -590.2719 -122.37776 -57.987984 -1590.45 -515.57545 0 1145800 -515.5847 -515.5847 -17.045329 -3.521284 -44.272147 -3.3425551 -515.5847 0 1145900 -515.58485 -515.58485 -12.067422 -52.714371 6.5281403 9.9839649 -515.58485 0 1146000 -515.58485 -515.58485 0.18206657 0.28810589 0.87197652 -0.61388269 -515.58485 0 1146065 -515.58485 -515.58485 -0.021192176 -0.01735324 -0.023529935 -0.022693352 -515.58485 0 Loop time of 0.359695 on 1 procs for 346 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 = -515.575448171 -515.584854821 -515.584854821 Force two-norm initial, final = 1.31643 3.9445e-05 Force max component initial, final = 1.26017 1.86324e-05 Final line search alpha, max atom move = 1 1.86324e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26867 | 0.26867 | 0.26867 | 0.0 | 74.69 Neigh | 0.052019 | 0.052019 | 0.052019 | 0.0 | 14.46 Comm | 0.011937 | 0.011937 | 0.011937 | 0.0 | 3.32 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.10 Other | | 0.02665 | | | 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: 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 = 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 : 1146065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146065 -515.69854 -515.69854 -701.12251 -252.62586 -68.806499 -1781.9352 -515.69854 0 1146100 -515.70794 -515.70794 -145.06668 -88.721591 -23.017019 -323.46143 -515.70794 0 1146200 -515.70905 -515.70905 -10.143104 -14.700022 14.347238 -30.07653 -515.70905 0 1146300 -515.70905 -515.70905 2.9037245 2.2412833 0.010666172 6.4592239 -515.70905 0 1146400 -515.70906 -515.70906 -0.21594863 0.019204845 0.099347998 -0.76639872 -515.70906 0 1146500 -515.70906 -515.70906 -0.83890453 -0.77355046 -0.8755703 -0.86759282 -515.70906 0 1146600 -515.70906 -515.70906 -0.00019976268 0.0011310765 -0.0021271404 0.00039677584 -515.70906 0 1146620 -515.70906 -515.70906 -6.8552451e-05 -5.1534152e-05 -0.00011564742 -3.8475779e-05 -515.70906 0 Loop time of 0.535971 on 1 procs for 555 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 = -515.698543091 -515.709055255 -515.709055255 Force two-norm initial, final = 1.47471 1.78005e-07 Force max component initial, final = 1.41104 9.15152e-08 Final line search alpha, max atom move = 1 9.15152e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42443 | 0.42443 | 0.42443 | 0.0 | 79.19 Neigh | 0.050667 | 0.050667 | 0.050667 | 0.0 | 9.45 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.23 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04291 | | | 8.01 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: 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 = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146620 -515.81761 -515.81761 -609.37427 -243.87855 -8.9297613 -1575.3145 -515.81761 0 1146700 -515.82474 -515.82474 52.872374 68.368153 113.93567 -23.6867 -515.82474 0 1146800 -515.82489 -515.82489 1.5553492 0.89534484 -0.08840366 3.8591065 -515.82489 0 1146900 -515.82489 -515.82489 -0.55396694 -0.74583921 -0.27672779 -0.63933383 -515.82489 0 1146977 -515.82489 -515.82489 0.00075788927 -0.0054081907 -0.0034829261 0.011164785 -515.82489 0 Loop time of 0.333097 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817610072 -515.824891386 -515.824891386 Force two-norm initial, final = 1.30479 2.00956e-05 Force max component initial, final = 1.24661 8.83638e-06 Final line search alpha, max atom move = 1 8.83638e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26755 | 0.26755 | 0.26755 | 0.0 | 80.32 Neigh | 0.027974 | 0.027974 | 0.027974 | 0.0 | 8.40 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 3.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.10 Other | | 0.02672 | | | 8.02 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 : 1146977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146977 -515.91418 -515.91418 -497.54359 -328.45396 47.347611 -1211.5244 -515.91418 0 1147000 -515.91781 -515.91781 -102.04066 179.29837 -210.37669 -275.04367 -515.91781 0 1147100 -515.91849 -515.91849 -38.81999 -70.011418 -48.150918 1.7023645 -515.91849 0 1147200 -515.9185 -515.9185 -0.33095054 1.1512337 -3.0789163 0.93483099 -515.9185 0 1147300 -515.9185 -515.9185 0.35952701 1.325965 0.01018735 -0.25757133 -515.9185 0 1147400 -515.9185 -515.9185 0.10248761 0.12701435 0.11749391 0.062954561 -515.9185 0 1147500 -515.9185 -515.9185 -0.025458939 0.0055027088 -0.090521491 0.0086419646 -515.9185 0 1147556 -515.9185 -515.9185 0.019118766 0.024555917 0.024129804 0.0086705764 -515.9185 0 Loop time of 0.5307 on 1 procs for 579 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 = -515.91417979 -515.918503176 -515.918503176 Force two-norm initial, final = 1.02948 3.30589e-05 Force max component initial, final = 0.958278 1.94159e-05 Final line search alpha, max atom move = 1 1.94159e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 81.45 Neigh | 0.038016 | 0.038016 | 0.038016 | 0.0 | 7.16 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 3.11 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.0433 | | | 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 = 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 : 1147556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147556 -515.98002 -515.98002 -418.30789 -485.60833 73.628225 -842.94356 -515.98002 0 1147600 -515.98201 -515.98201 3.2069918 -15.517841 65.248489 -40.109673 -515.98201 0 1147700 -515.98211 -515.98211 -0.78933568 -1.975153 0.81676447 -1.2096185 -515.98211 0 1147800 -515.98211 -515.98211 1.4342553 1.3097508 1.6491923 1.3438229 -515.98211 0 1147900 -515.98211 -515.98211 -0.0010677991 0.016741036 -0.0095657146 -0.010378719 -515.98211 0 1147959 -515.98211 -515.98211 -0.0020204416 -0.00085364593 -0.0027335729 -0.002474106 -515.98211 0 Loop time of 0.407903 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 = -515.980021027 -515.982113573 -515.982113573 Force two-norm initial, final = 0.79549 3.09178e-06 Force max component initial, final = 0.666501 2.16057e-06 Final line search alpha, max atom move = 1 2.16057e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33072 | 0.33072 | 0.33072 | 0.0 | 81.08 Neigh | 0.029798 | 0.029798 | 0.029798 | 0.0 | 7.31 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.10 Other | | 0.03414 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1147959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147959 -516.01073 -516.01073 -269.74411 -542.59836 169.75457 -436.38853 -516.01073 0 1148000 -516.01128 -516.01128 8.5775062 -2.7619056 -37.367292 65.861717 -516.01128 0 1148100 -516.01131 -516.01131 2.8368425 1.9957307 3.7987934 2.7160035 -516.01131 0 1148200 -516.01131 -516.01131 0.83194902 0.51502 1.0942339 0.88659318 -516.01131 0 1148300 -516.01131 -516.01131 0.81437347 0.92225923 0.81923749 0.70162369 -516.01131 0 1148400 -516.01131 -516.01131 0.094842061 0.21969714 0.025173672 0.039655368 -516.01131 0 1148477 -516.01131 -516.01131 -0.0063597395 -0.028157715 0.015149209 -0.0060707125 -516.01131 0 Loop time of 0.447961 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.010728822 -516.01131141 -516.01131141 Force two-norm initial, final = 0.575476 2.5918e-05 Force max component initial, final = 0.428905 2.22582e-05 Final line search alpha, max atom move = 1 2.22582e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37693 | 0.37693 | 0.37693 | 0.0 | 84.14 Neigh | 0.020163 | 0.020163 | 0.020163 | 0.0 | 4.50 Comm | 0.013434 | 0.013434 | 0.013434 | 0.0 | 3.00 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03689 | | | 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: 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 = 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 : 1148477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148477 -516.0058 -516.0058 -102.51106 -538.70008 274.2424 -43.075518 -516.0058 0 1148500 -516.00587 -516.00587 -8.1595542 -11.767966 -7.2279302 -5.4827664 -516.00587 0 1148600 -516.00587 -516.00587 -0.28984207 0.026410568 -1.3983858 0.50244899 -516.00587 0 1148700 -516.00587 -516.00587 -0.059423136 0.54900516 -0.38132136 -0.34595321 -516.00587 0 1148800 -516.00587 -516.00587 -0.17488044 -0.10146725 -0.21092929 -0.21224478 -516.00587 0 1148900 -516.00587 -516.00587 0.00011690036 -0.00084081735 -0.0017765137 0.0029680322 -516.00587 0 1148934 -516.00587 -516.00587 0.0001249565 -0.00056100096 -0.0014702178 0.0024060883 -516.00587 0 Loop time of 0.393239 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 = -516.005801324 -516.005873044 -516.005873044 Force two-norm initial, final = 0.479007 2.52237e-06 Force max component initial, final = 0.425753 1.9015e-06 Final line search alpha, max atom move = 1 1.9015e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34753 | 0.34753 | 0.34753 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 2.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.11 Other | | 0.03434 | | | 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: 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 = 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 : 1148934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148934 -515.97043 -515.97043 60.466185 -473.38375 352.01013 302.77217 -515.97043 0 1149000 -515.97078 -515.97078 1.8350747 1.2627462 3.5142805 0.72819732 -515.97078 0 1149100 -515.97079 -515.97079 -0.19650833 -0.16917882 -0.56519228 0.14484612 -515.97079 0 1149200 -515.97079 -515.97079 0.022921421 0.18581681 -0.13680807 0.01975553 -515.97079 0 1149300 -515.97079 -515.97079 -5.0382619e-05 0.0043411804 0.013577301 -0.018069629 -515.97079 0 1149375 -515.97079 -515.97079 0.011855835 0.004115345 0.017787699 0.01366446 -515.97079 0 Loop time of 0.392969 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 = -515.970433486 -515.97078584 -515.97078584 Force two-norm initial, final = 0.52966 1.83276e-05 Force max component initial, final = 0.37411 1.40556e-05 Final line search alpha, max atom move = 1 1.40556e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3352 | 0.3352 | 0.3352 | 0.0 | 85.30 Neigh | 0.012884 | 0.012884 | 0.012884 | 0.0 | 3.28 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 2.87 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.12 Other | | 0.03306 | | | 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: 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 = 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 : 1149375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149375 -516.02111 -516.02111 -246.96498 -76.320141 -104.04952 -560.52527 -516.02111 0 1149400 -516.02194 -516.02194 25.770824 13.492179 40.944827 22.875467 -516.02194 0 1149500 -516.02203 -516.02203 -1.3618567 -1.8074087 -0.79093322 -1.4872283 -516.02203 0 1149600 -516.02203 -516.02203 -1.2531582 -0.65211292 -1.8820145 -1.2253472 -516.02203 0 1149700 -516.02203 -516.02203 -0.54449363 -0.68213735 -0.51894911 -0.43239444 -516.02203 0 1149800 -516.02203 -516.02203 0.4068632 0.35326263 0.441146 0.42618097 -516.02203 0 1149900 -516.02203 -516.02203 0.16452404 0.31422609 -0.086191703 0.26553773 -516.02203 0 1150000 -516.02203 -516.02203 0.027924301 0.014406344 0.068663371 0.00070318718 -516.02203 0 1150100 -516.02203 -516.02203 0.0024467154 0.00047592784 0.0034458594 0.0034183591 -516.02203 0 1150124 -516.02203 -516.02203 -0.00037106754 0.015865132 0.015704918 -0.032683253 -516.02203 0 Loop time of 0.63435 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021106841 -516.022027579 -516.022027579 Force two-norm initial, final = 0.47444 3.26096e-05 Force max component initial, final = 0.442996 2.5831e-05 Final line search alpha, max atom move = 1 2.5831e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53856 | 0.53856 | 0.53856 | 0.0 | 84.90 Neigh | 0.025456 | 0.025456 | 0.025456 | 0.0 | 4.01 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 2.89 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.11 Other | | 0.05114 | | | 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: 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 = 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 : 1150124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150124 -515.97195 -515.97195 209.78171 -347.5173 455.75013 521.1123 -515.97195 0 1150200 -515.97279 -515.97279 -3.2629399 -3.0220682 -3.3334598 -3.4332917 -515.97279 0 1150300 -515.97279 -515.97279 2.9472966 1.719389 2.0909935 5.0315072 -515.97279 0 1150400 -515.9728 -515.9728 3.1871982 3.6353217 1.3382344 4.5880387 -515.9728 0 1150500 -515.9728 -515.9728 1.2957521 5.2693921 0.54636544 -1.9285011 -515.9728 0 1150600 -515.9728 -515.9728 -0.15201298 1.1288902 -0.80838717 -0.77654196 -515.9728 0 1150700 -515.9728 -515.9728 -0.34765635 -0.54799283 -0.22146355 -0.27351266 -515.9728 0 1150800 -515.9728 -515.9728 0.05453548 0.0806392 -0.0089398337 0.091907074 -515.9728 0 1150884 -515.9728 -515.9728 -0.0040873002 -0.01109798 0.00068825934 -0.0018521802 -515.9728 0 Loop time of 0.623713 on 1 procs for 760 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 = -515.971949315 -515.972798292 -515.972798292 Force two-norm initial, final = 0.625399 8.97628e-06 Force max component initial, final = 0.411785 8.77261e-06 Final line search alpha, max atom move = 1 8.77261e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5381 | 0.5381 | 0.5381 | 0.0 | 86.27 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 2.53 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.05119 | | | 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: 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 = 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 : 1150884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150884 -515.91119 -515.91119 372.09013 -99.336211 465.09169 750.51492 -515.91119 0 1150900 -515.91257 -515.91257 -14.74487 -33.313246 -47.091792 36.170427 -515.91257 0 1151000 -515.91282 -515.91282 20.225565 28.583326 33.606478 -1.5131109 -515.91282 0 1151100 -515.91283 -515.91283 2.2460393 0.79134487 4.3983031 1.54847 -515.91283 0 1151200 -515.91283 -515.91283 -0.36049066 -1.2193539 0.20415545 -0.066273514 -515.91283 0 1151300 -515.91283 -515.91283 -0.089766605 -0.29770589 0.29358753 -0.26518145 -515.91283 0 1151388 -515.91283 -515.91283 -0.081939757 -0.13731889 -0.069344743 -0.039155641 -515.91283 0 Loop time of 0.443856 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.911185246 -515.912826427 -515.912826427 Force two-norm initial, final = 0.724753 0.000127129 Force max component initial, final = 0.593137 0.000108561 Final line search alpha, max atom move = 1 0.000108561 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36734 | 0.36734 | 0.36734 | 0.0 | 82.76 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 6.02 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 3.02 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.10 Other | | 0.03585 | | | 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: 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 = 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 : 1151388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151388 -515.85287 -515.85287 506.01346 175.32852 441.23385 901.47801 -515.85287 0 1151400 -515.85458 -515.85458 -43.245791 58.533577 -15.084689 -173.18626 -515.85458 0 1151500 -515.85517 -515.85517 4.964731 11.32876 7.3791921 -3.8137589 -515.85517 0 1151600 -515.85518 -515.85518 2.6464787 3.5254285 3.8673451 0.54666253 -515.85518 0 1151700 -515.85518 -515.85518 -0.0022799106 0.013576316 0.0035130185 -0.023929066 -515.85518 0 1151770 -515.85518 -515.85518 -0.001855084 -0.0027837892 -0.001783822 -0.00099764098 -515.85518 0 Loop time of 0.343097 on 1 procs for 382 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852868846 -515.855175701 -515.855175701 Force two-norm initial, final = 0.831412 5.82814e-06 Force max component initial, final = 0.712616 2.20127e-06 Final line search alpha, max atom move = 1 2.20127e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27396 | 0.27396 | 0.27396 | 0.0 | 79.85 Neigh | 0.031241 | 0.031241 | 0.031241 | 0.0 | 9.11 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.10 Other | | 0.02667 | | | 7.77 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 = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151770 -515.80628 -515.80628 490.461 192.85707 362.44682 916.07911 -515.80628 0 1151800 -515.80835 -515.80835 -21.679538 -77.953206 1.9843147 10.930278 -515.80835 0 1151900 -515.80852 -515.80852 1.8928052 -0.18602092 4.9850547 0.87938195 -515.80852 0 1152000 -515.80852 -515.80852 0.80210362 0.86422949 0.92908644 0.61299492 -515.80852 0 1152100 -515.80852 -515.80852 0.19169388 0.5541309 0.17985839 -0.15890766 -515.80852 0 1152165 -515.80852 -515.80852 0.0025370534 -0.012910428 -0.00011200533 0.020633594 -515.80852 0 Loop time of 0.339705 on 1 procs for 395 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806276395 -515.808524744 -515.808524744 Force two-norm initial, final = 0.816918 2.17695e-05 Force max component initial, final = 0.724403 1.63169e-05 Final line search alpha, max atom move = 1 1.63169e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28009 | 0.28009 | 0.28009 | 0.0 | 82.45 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 6.33 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 3.01 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.02746 | | | 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: 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 = 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 : 1152165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152165 -515.77216 -515.77216 373.62026 12.558084 267.86675 840.43593 -515.77216 0 1152200 -515.77369 -515.77369 90.214973 126.68948 57.706165 86.249271 -515.77369 0 1152300 -515.77388 -515.77388 1.1133451 -9.9878122 13.769598 -0.44175037 -515.77388 0 1152400 -515.77388 -515.77388 -1.4154012 -1.3965999 -1.1870704 -1.6625333 -515.77388 0 1152500 -515.77388 -515.77388 -1.7712137 -1.3962294 -1.9617299 -1.9556817 -515.77388 0 1152600 -515.77388 -515.77388 -0.69813153 -0.77033738 -0.8684465 -0.45561069 -515.77388 0 1152700 -515.77388 -515.77388 -0.0052700417 -0.0028948572 -0.018613822 0.0056985546 -515.77388 0 1152800 -515.77388 -515.77388 -0.0015382409 0.0010341637 -0.0059252021 0.00027631574 -515.77388 0 1152831 -515.77388 -515.77388 0.00028289716 -8.5576767e-05 -0.00088043675 0.001814705 -515.77388 0 Loop time of 0.581281 on 1 procs for 666 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 = -515.772162188 -515.773877838 -515.773877838 Force two-norm initial, final = 0.714402 2.25004e-06 Force max component initial, final = 0.664812 1.43544e-06 Final line search alpha, max atom move = 1 1.43544e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49153 | 0.49153 | 0.49153 | 0.0 | 84.56 Neigh | 0.025164 | 0.025164 | 0.025164 | 0.0 | 4.33 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 2.97 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04664 | | | 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: 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 = 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 : 1152831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152831 -515.74809 -515.74809 261.50327 -147.43666 184.49983 747.44663 -515.74809 0 1152900 -515.74923 -515.74923 55.044852 26.22837 85.77539 53.130796 -515.74923 0 1153000 -515.74926 -515.74926 5.0818784 2.5614016 8.3801023 4.3041314 -515.74926 0 1153100 -515.74926 -515.74926 -0.097912202 -0.16992667 -0.29350534 0.1696954 -515.74926 0 1153200 -515.74926 -515.74926 -0.24748252 -0.064299067 -0.69329269 0.015144184 -515.74926 0 1153300 -515.74926 -515.74926 0.07175644 0.10072151 0.059023415 0.055524392 -515.74926 0 1153365 -515.74926 -515.74926 0.0021393059 6.0875224e-06 0.0026733629 0.0037384672 -515.74926 0 Loop time of 0.465639 on 1 procs for 534 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 = -515.74809035 -515.749260845 -515.749260845 Force two-norm initial, final = 0.629816 3.86829e-06 Force max component initial, final = 0.591421 2.95778e-06 Final line search alpha, max atom move = 1 2.95778e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39231 | 0.39231 | 0.39231 | 0.0 | 84.25 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 4.61 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.03763 | | | 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: 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 : 1153365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153365 -515.73399 -515.73399 260.5755 -40.215229 122.56617 699.37556 -515.73399 0 1153400 -515.73476 -515.73476 -30.433926 -50.061365 -30.425705 -10.814709 -515.73476 0 1153500 -515.73489 -515.73489 4.6813764 1.6981888 6.7332776 5.6126627 -515.73489 0 1153600 -515.73489 -515.73489 0.3511153 0.89504324 0.097099962 0.061202691 -515.73489 0 1153700 -515.73489 -515.73489 0.0964611 0.13461076 0.096321866 0.05845067 -515.73489 0 1153800 -515.73489 -515.73489 -0.0011009503 0.016542527 0.011326619 -0.031171997 -515.73489 0 1153871 -515.73489 -515.73489 -1.8236804e-05 2.5314689e-05 -7.6593027e-06 -7.2365797e-05 -515.73489 0 Loop time of 0.446892 on 1 procs for 506 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 = -515.733991923 -515.734889648 -515.734889648 Force two-norm initial, final = 0.568733 8.77571e-07 Force max component initial, final = 0.553495 1.57178e-07 Final line search alpha, max atom move = 1 1.57178e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36883 | 0.36883 | 0.36883 | 0.0 | 82.53 Neigh | 0.02774 | 0.02774 | 0.02774 | 0.0 | 6.21 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 3.11 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.10 Other | | 0.03587 | | | 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 = 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 : 1153871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153871 -515.73127 -515.73127 242.57143 76.917312 51.65251 599.14448 -515.73127 0 1153900 -515.73178 -515.73178 -16.048037 8.5763737 -13.719792 -43.000691 -515.73178 0 1154000 -515.73189 -515.73189 10.596442 5.1152917 21.710747 4.9632855 -515.73189 0 1154100 -515.73189 -515.73189 0.45856394 0.071872249 -0.10391074 1.4077303 -515.73189 0 1154200 -515.73189 -515.73189 -0.42550906 0.40642803 -1.2301285 -0.45282675 -515.73189 0 1154300 -515.73189 -515.73189 0.010399652 0.0011908291 0.0057869472 0.02422118 -515.73189 0 1154346 -515.73189 -515.73189 0.00029225133 -0.003153927 0.0048286974 -0.00079801641 -515.73189 0 Loop time of 0.437847 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731268605 -515.731893472 -515.731893472 Force two-norm initial, final = 0.483077 4.62993e-06 Force max component initial, final = 0.474273 3.82337e-06 Final line search alpha, max atom move = 1 3.82337e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35038 | 0.35038 | 0.35038 | 0.0 | 80.02 Neigh | 0.0403 | 0.0403 | 0.0403 | 0.0 | 9.20 Comm | 0.013616 | 0.013616 | 0.013616 | 0.0 | 3.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.03302 | | | 7.54 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: 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 = 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 : 1154346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154346 -515.7392 -515.7392 195.49385 180.61148 -19.223888 425.09397 -515.7392 0 1154400 -515.73944 -515.73944 5.5289242 -4.6837158 7.6444775 13.626011 -515.73944 0 1154500 -515.73946 -515.73946 0.41162446 0.32162263 0.4596205 0.45363025 -515.73946 0 1154578 -515.73946 -515.73946 0.0058677751 -0.027831556 0.015724941 0.02970994 -515.73946 0 Loop time of 0.218549 on 1 procs for 232 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 = -515.739204953 -515.739456697 -515.739456697 Force two-norm initial, final = 0.368054 6.37923e-05 Force max component initial, final = 0.336571 2.35225e-05 Final line search alpha, max atom move = 1 2.35225e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18214 | 0.18214 | 0.18214 | 0.0 | 83.34 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 5.25 Comm | 0.0065179 | 0.0065179 | 0.0065179 | 0.0 | 2.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.11 Other | | 0.01814 | | | 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: 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 = 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 : 1154578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154578 -515.75523 -515.75523 110.9177 232.81593 -93.622207 193.55937 -515.75523 0 1154600 -515.75533 -515.75533 -0.41019935 1.2368634 1.2096704 -3.6771319 -515.75533 0 1154700 -515.75534 -515.75534 -0.88190343 0.1875307 -1.915159 -0.91808196 -515.75534 0 1154800 -515.75534 -515.75534 -0.04093661 -0.19204008 -0.066889166 0.13611941 -515.75534 0 1154900 -515.75534 -515.75534 -0.0077154553 -0.010408763 0.013126589 -0.025864192 -515.75534 0 1154911 -515.75534 -515.75534 0.0020573526 0.001044468 0.0017834302 0.0033441596 -515.75534 0 Loop time of 0.32719 on 1 procs for 333 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 = -515.755228902 -515.755337755 -515.755337755 Force two-norm initial, final = 0.25636 4.28791e-06 Force max component initial, final = 0.184359 2.64814e-06 Final line search alpha, max atom move = 1 2.64814e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 85.41 Neigh | 0.008486 | 0.008486 | 0.008486 | 0.0 | 2.59 Comm | 0.0096066 | 0.0096066 | 0.0096066 | 0.0 | 2.94 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.11 Other | | 0.02922 | | | 8.93 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 = 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 : 1154911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154911 -515.77854 -515.77854 -68.630006 38.372367 -171.99279 -72.269601 -515.77854 0 1155000 -515.77884 -515.77884 -1.4362522 -4.1432248 0.35976116 -0.52529288 -515.77884 0 1155100 -515.77884 -515.77884 -0.37878407 0.19181395 -0.32764479 -1.0005214 -515.77884 0 1155200 -515.77884 -515.77884 -0.16779783 -0.33647716 0.01900477 -0.18592109 -515.77884 0 1155300 -515.77884 -515.77884 0.0030460074 0.0041152701 0.0016090569 0.0034136951 -515.77884 0 1155321 -515.77884 -515.77884 -0.023983506 -0.031469425 0.00064358483 -0.041124678 -515.77884 0 Loop time of 0.393863 on 1 procs for 410 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778537152 -515.778844884 -515.778844884 Force two-norm initial, final = 0.178366 4.10981e-05 Force max component initial, final = 0.136204 3.25662e-05 Final line search alpha, max atom move = 1 3.25662e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34157 | 0.34157 | 0.34157 | 0.0 | 86.72 Neigh | 0.0046167 | 0.0046167 | 0.0046167 | 0.0 | 1.17 Comm | 0.011199 | 0.011199 | 0.011199 | 0.0 | 2.84 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.11 Other | | 0.03594 | | | 9.12 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: 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 : 1155321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155321 -515.81101 -515.81101 -244.5035 -176.15222 -251.79414 -305.56414 -515.81101 0 1155400 -515.81178 -515.81178 -14.849959 -4.8877621 -3.7051187 -35.956996 -515.81178 0 1155500 -515.81181 -515.81181 -1.6138098 -1.4682407 -1.9350157 -1.438173 -515.81181 0 1155600 -515.81181 -515.81181 -0.38458577 -0.24000517 -0.28318175 -0.6305704 -515.81181 0 1155700 -515.81181 -515.81181 -0.0046546516 -0.0045538054 -0.0047144819 -0.0046956674 -515.81181 0 1155701 -515.81181 -515.81181 0.0024035862 0.0023380405 0.0025568068 0.0023159113 -515.81181 0 Loop time of 0.366564 on 1 procs for 380 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 = -515.811013497 -515.811805364 -515.811805364 Force two-norm initial, final = 0.369376 5.65209e-06 Force max component initial, final = 0.241967 2.02436e-06 Final line search alpha, max atom move = 1 2.02436e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30024 | 0.30024 | 0.30024 | 0.0 | 81.91 Neigh | 0.02411 | 0.02411 | 0.02411 | 0.0 | 6.58 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 3.08 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.10 Other | | 0.03045 | | | 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: 19518 ave 19518 max 19518 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 : 1155701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155701 -515.85286 -515.85286 -346.66363 -242.79128 -321.89003 -475.30959 -515.85286 0 1155800 -515.85402 -515.85402 -1.8387363 2.236889 -1.936676 -5.8164218 -515.85402 0 1155900 -515.85403 -515.85403 -0.38472399 -0.93507869 0.18167703 -0.4007703 -515.85403 0 1156000 -515.85403 -515.85403 -0.10151938 0.033381016 0.0077627372 -0.3457019 -515.85403 0 1156100 -515.85403 -515.85403 0.00064207195 -0.022807652 0.0084694642 0.016264404 -515.85403 0 1156200 -515.85403 -515.85403 -0.00066380525 -0.00016961008 -0.00044027377 -0.0013815319 -515.85403 0 1156204 -515.85403 -515.85403 0.00096732594 0.0010851917 0.00067007576 0.0011467104 -515.85403 0 Loop time of 0.489374 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852855955 -515.854027363 -515.854027363 Force two-norm initial, final = 0.51818 1.87524e-06 Force max component initial, final = 0.376317 9.07791e-07 Final line search alpha, max atom move = 1 9.07791e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41107 | 0.41107 | 0.41107 | 0.0 | 84.00 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 4.22 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 3.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04206 | | | 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: 19518 ave 19518 max 19518 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 : 1156204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156204 -515.89764 -515.89764 -279.58186 -23.265697 -332.3357 -483.1442 -515.89764 0 1156300 -515.89862 -515.89862 4.3238798 35.756457 -2.9832372 -19.801581 -515.89862 0 1156400 -515.89863 -515.89863 -2.492356 -2.3624812 -5.1847304 0.070143641 -515.89863 0 1156500 -515.89863 -515.89863 -0.67565923 -0.60310445 -0.13924073 -1.2846325 -515.89863 0 1156600 -515.89863 -515.89863 -0.036689148 -0.39209723 0.57220224 -0.29017245 -515.89863 0 1156700 -515.89863 -515.89863 0.00030610559 0.013651401 -0.0067009649 -0.0060321191 -515.89863 0 1156800 -515.89863 -515.89863 2.993338e-05 0.00019656666 -0.00054229033 0.00043552381 -515.89863 0 1156900 -515.89863 -515.89863 1.5799773e-06 7.6505683e-06 1.4448567e-06 -4.3554932e-06 -515.89863 0 1156920 -515.89863 -515.89863 3.2264169e-08 -6.4355689e-07 5.4784489e-07 1.9250451e-07 -515.89863 0 Loop time of 0.695704 on 1 procs for 716 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 = -515.897640588 -515.898627107 -515.898627107 Force two-norm initial, final = 0.485247 9.77897e-10 Force max component initial, final = 0.38243 5.09282e-10 Final line search alpha, max atom move = 1 5.09282e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5824 | 0.5824 | 0.5824 | 0.0 | 83.71 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 4.59 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.11 Other | | 0.05985 | | | 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 = 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 : 1156920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156920 -515.93392 -515.93392 -151.55593 215.61014 -313.60867 -356.66925 -515.93392 0 1157000 -515.93442 -515.93442 12.028539 18.091412 4.6995439 13.294662 -515.93442 0 1157100 -515.93442 -515.93442 2.3553651 1.9367404 0.26804403 4.8613109 -515.93442 0 1157200 -515.93442 -515.93442 4.1705383 3.7047872 4.4389942 4.3678334 -515.93442 0 1157300 -515.93442 -515.93442 0.80665384 0.95802125 0.59703469 0.86490557 -515.93442 0 1157400 -515.93442 -515.93442 0.0041265965 0.017787922 0.0015560598 -0.0069641925 -515.93442 0 1157404 -515.93442 -515.93442 0.00050444373 -0.019150569 0.0057080858 0.014955814 -515.93442 0 Loop time of 0.408497 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933921892 -515.934422207 -515.934422207 Force two-norm initial, final = 0.423775 2.04021e-05 Force max component initial, final = 0.282262 1.51517e-05 Final line search alpha, max atom move = 1 1.51517e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 86.35 Neigh | 0.010771 | 0.010771 | 0.010771 | 0.0 | 2.64 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.80 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.11 Other | | 0.03302 | | | 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: 19494 ave 19494 max 19494 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 : 1157404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157404 -515.95108 -515.95108 -9.0539914 370.01827 -273.27324 -123.907 -515.95108 0 1157500 -515.95117 -515.95117 -0.24059404 1.5198902 3.2665043 -5.5081767 -515.95117 0 1157600 -515.95117 -515.95117 0.1994146 0.82465439 -0.73601747 0.50960688 -515.95117 0 1157700 -515.95117 -515.95117 0.23863915 0.051833584 0.31194768 0.35213618 -515.95117 0 1157800 -515.95117 -515.95117 -0.003883893 -0.01307295 -0.008990875 0.010412146 -515.95117 0 1157883 -515.95117 -515.95117 0.013445663 0.0065343133 0.018559171 0.015243504 -515.95117 0 Loop time of 0.407873 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951077428 -515.951174452 -515.951174452 Force two-norm initial, final = 0.378369 1.99595e-05 Force max component initial, final = 0.292795 1.46878e-05 Final line search alpha, max atom move = 1 1.46878e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35377 | 0.35377 | 0.35377 | 0.0 | 86.74 Neigh | 0.0091329 | 0.0091329 | 0.0091329 | 0.0 | 2.24 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 2.82 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.11 Other | | 0.03295 | | | 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 = 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 : 1157883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157883 -515.94179 -515.94179 135.31719 447.77385 -200.03851 158.21625 -515.94179 0 1157900 -515.94192 -515.94192 -1.9117997 12.79153 -15.741049 -2.7858807 -515.94192 0 1158000 -515.94193 -515.94193 0.030507419 -0.0072203618 -0.063960475 0.16270309 -515.94193 0 1158100 -515.94193 -515.94193 -0.0020458692 -0.027749109 -0.034059776 0.055671278 -515.94193 0 1158200 -515.94193 -515.94193 -0.0053833119 -0.003740842 -0.0080076083 -0.0044014855 -515.94193 0 1158300 -515.94193 -515.94193 3.0820496e-06 -7.201581e-05 9.9826926e-05 -1.8564967e-05 -515.94193 0 1158400 -515.94193 -515.94193 2.6428664e-07 3.4666927e-07 1.1308144e-07 3.3310921e-07 -515.94193 0 1158442 -515.94193 -515.94193 -9.8791664e-09 -2.1880736e-09 -1.2940193e-08 -1.4509232e-08 -515.94193 0 Loop time of 0.473219 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.941792792 -515.941927954 -515.941927954 Force two-norm initial, final = 0.410131 2.43609e-11 Force max component initial, final = 0.354319 1.14815e-11 Final line search alpha, max atom move = 1 1.14815e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41367 | 0.41367 | 0.41367 | 0.0 | 87.42 Neigh | 0.0067642 | 0.0067642 | 0.0067642 | 0.0 | 1.43 Comm | 0.013152 | 0.013152 | 0.013152 | 0.0 | 2.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.03899 | | | 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 = 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 : 1158442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158442 -515.90343 -515.90343 242.10344 451.52884 -109.90677 384.68826 -515.90343 0 1158500 -515.90414 -515.90414 -33.464148 -57.055804 -25.489041 -17.847597 -515.90414 0 1158600 -515.90416 -515.90416 -1.4730145 -0.67415865 -0.79773357 -2.9471512 -515.90416 0 1158700 -515.90417 -515.90417 -1.3587569 -1.3211549 -0.12141332 -2.6337026 -515.90417 0 1158800 -515.90417 -515.90417 0.012497518 1.4732399 -1.0158823 -0.41986509 -515.90417 0 1158900 -515.90417 -515.90417 -0.054370146 -0.005243421 -0.094566478 -0.063300538 -515.90417 0 1158935 -515.90417 -515.90417 -0.016774347 -0.018979377 -0.015630952 -0.015712712 -515.90417 0 Loop time of 0.444658 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903427898 -515.904165469 -515.904165469 Force two-norm initial, final = 0.493047 2.33188e-05 Force max component initial, final = 0.357319 1.50198e-05 Final line search alpha, max atom move = 1 1.50198e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36317 | 0.36317 | 0.36317 | 0.0 | 81.67 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 7.45 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 3.09 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.03408 | | | 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: 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 = 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 : 1158935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158935 -515.83789 -515.83789 301.97504 383.9226 -39.11501 561.11753 -515.83789 0 1159000 -515.83968 -515.83968 46.666987 -0.84663816 80.568461 60.279137 -515.83968 0 1159100 -515.83971 -515.83971 -3.6025448 -2.7977376 -3.7450747 -4.264822 -515.83971 0 1159200 -515.83971 -515.83971 0.0024870842 0.0057910119 0.0067185432 -0.0050483024 -515.83971 0 1159229 -515.83971 -515.83971 -0.038126607 -0.026282507 -0.053732689 -0.034364625 -515.83971 0 Loop time of 0.267161 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 = -515.837889743 -515.839712541 -515.839712541 Force two-norm initial, final = 0.573998 5.57502e-05 Force max component initial, final = 0.44412 4.25416e-05 Final line search alpha, max atom move = 1 4.25416e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21598 | 0.21598 | 0.21598 | 0.0 | 80.84 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 8.30 Comm | 0.0082009 | 0.0082009 | 0.0082009 | 0.0 | 3.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.11 Other | | 0.02046 | | | 7.66 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: 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 = 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 : 1159229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159229 -515.7492 -515.7492 321.51678 239.08737 -10.608507 736.07149 -515.7492 0 1159300 -515.7522 -515.7522 7.4116551 57.803416 -15.611174 -19.957277 -515.7522 0 1159400 -515.75225 -515.75225 3.4715557 3.804618 1.3077592 5.30229 -515.75225 0 1159500 -515.75225 -515.75225 0.28708733 -0.28441485 1.1117492 0.033927634 -515.75225 0 1159600 -515.75225 -515.75225 0.084722243 0.54946271 -0.013532207 -0.28176377 -515.75225 0 1159700 -515.75225 -515.75225 -0.00058299699 -0.12830814 0.063852551 0.062706596 -515.75225 0 1159800 -515.75225 -515.75225 0.0031080247 0.0019951642 0.0029314273 0.0043974826 -515.75225 0 1159814 -515.75225 -515.75225 0.0011266727 -0.0017823647 -0.013315328 0.018477711 -515.75225 0 Loop time of 0.500513 on 1 procs for 585 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 = -515.749197955 -515.752246417 -515.752246417 Force two-norm initial, final = 0.664531 1.93712e-05 Force max component initial, final = 0.582742 1.46286e-05 Final line search alpha, max atom move = 1 1.46286e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.425 | 0.425 | 0.425 | 0.0 | 84.91 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 4.03 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.91 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.08 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.11 Other | | 0.03983 | | | 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: 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 : 1159814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159814 -515.64197 -515.64197 355.68363 121.68869 29.721291 915.6409 -515.64197 0 1159900 -515.64641 -515.64641 7.9104832 -8.4997665 18.2812 13.950016 -515.64641 0 1160000 -515.6465 -515.6465 0.35355984 1.9360875 -2.9398437 2.0644357 -515.6465 0 1160100 -515.6465 -515.6465 0.12280059 -0.051348575 0.69185071 -0.27210037 -515.6465 0 1160200 -515.6465 -515.6465 0.0233648 0.019937555 0.027711773 0.022445071 -515.6465 0 1160234 -515.6465 -515.6465 0.00014841856 0.0017485374 0.00073737405 -0.0020406558 -515.6465 0 Loop time of 0.391217 on 1 procs for 420 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 = -515.641972085 -515.646498138 -515.646498138 Force two-norm initial, final = 0.794064 3.64656e-06 Force max component initial, final = 0.725102 1.61596e-06 Final line search alpha, max atom move = 1 1.61596e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31418 | 0.31418 | 0.31418 | 0.0 | 80.31 Neigh | 0.035652 | 0.035652 | 0.035652 | 0.0 | 9.11 Comm | 0.011987 | 0.011987 | 0.011987 | 0.0 | 3.06 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.02895 | | | 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: 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 : 1160234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160234 -515.52481 -515.52481 412.84841 77.928455 91.894771 1068.722 -515.52481 0 1160300 -515.53062 -515.53062 -15.340503 -21.723655 37.242665 -61.54052 -515.53062 0 1160400 -515.53076 -515.53076 -1.5922409 -2.601095 -2.0391144 -0.13651322 -515.53076 0 1160500 -515.53076 -515.53076 0.15868151 0.6416261 -0.30238441 0.13680283 -515.53076 0 1160600 -515.53076 -515.53076 0.012507971 -0.0053474271 0.00021971513 0.042651626 -515.53076 0 1160700 -515.53076 -515.53076 0.00011362528 0.00017193094 0.00026746167 -9.8516775e-05 -515.53076 0 1160800 -515.53076 -515.53076 9.6512243e-06 7.4669634e-06 1.2531948e-05 8.9547609e-06 -515.53076 0 1160811 -515.53076 -515.53076 -3.3727918e-07 4.5068998e-06 -5.9837433e-06 4.6500602e-07 -515.53076 0 Loop time of 0.504192 on 1 procs for 577 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 = -515.524811804 -515.530757702 -515.530757702 Force two-norm initial, final = 0.919959 7.12191e-09 Force max component initial, final = 0.846611 4.74181e-09 Final line search alpha, max atom move = 1 4.74181e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41757 | 0.41757 | 0.41757 | 0.0 | 82.82 Neigh | 0.032142 | 0.032142 | 0.032142 | 0.0 | 6.37 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.98 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.03885 | | | 7.71 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160811 -515.40493 -515.40493 344.10284 -108.97442 47.91951 1093.3634 -515.40493 0 1160900 -515.41093 -515.41093 -18.715034 -7.5858536 -60.079267 11.520018 -515.41093 0 1161000 -515.41098 -515.41098 3.1643494 2.6379266 5.1970005 1.6581212 -515.41098 0 1161100 -515.41099 -515.41099 1.680621 2.0484308 2.6013543 0.39207794 -515.41099 0 1161200 -515.41099 -515.41099 0.22611357 0.1661186 0.093426241 0.41879588 -515.41099 0 1161300 -515.41099 -515.41099 -0.12435909 -0.75047702 0.086560879 0.29083886 -515.41099 0 1161400 -515.41099 -515.41099 -0.018941841 -0.022483192 -0.015047907 -0.019294424 -515.41099 0 1161500 -515.41099 -515.41099 -6.3190747e-05 -0.00010731473 0.00010633197 -0.00018858948 -515.41099 0 1161597 -515.41099 -515.41099 1.6144259e-08 -3.3153467e-10 1.7137354e-08 3.1626956e-08 -515.41099 0 Loop time of 0.674282 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.40493199 -515.410989063 -515.410989063 Force two-norm initial, final = 0.938246 5.81471e-11 Force max component initial, final = 0.866482 2.50619e-11 Final line search alpha, max atom move = 1 2.50619e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57367 | 0.57367 | 0.57367 | 0.0 | 85.08 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 3.98 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 2.86 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.05365 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1161597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161597 -515.2838 -515.2838 277.13878 -241.78623 -2.1338025 1075.3364 -515.2838 0 1161600 -515.28519 -515.28519 380.57652 -59.304078 -658.28095 1859.3146 -515.28519 0 1161700 -515.28957 -515.28957 -0.66889077 3.1254091 -1.1290925 -4.0029889 -515.28957 0 1161800 -515.28958 -515.28958 -0.36830684 -0.57801452 0.001494519 -0.52840051 -515.28958 0 1161900 -515.28958 -515.28958 -0.36303132 -0.13200716 -0.4221814 -0.5349054 -515.28958 0 1162000 -515.28958 -515.28958 0.40242884 0.37108271 0.41686985 0.41933397 -515.28958 0 1162100 -515.28958 -515.28958 -0.2126462 -0.31093198 -0.25389921 -0.073107428 -515.28958 0 1162200 -515.28958 -515.28958 -0.062723265 0.051176455 0.11286287 -0.35220912 -515.28958 0 1162300 -515.28958 -515.28958 -0.13808195 -0.14130978 0.043042101 -0.31597816 -515.28958 0 1162400 -515.28958 -515.28958 0.00051062212 -0.00013786951 0.00070652266 0.0009632132 -515.28958 0 1162455 -515.28958 -515.28958 6.7720122e-05 0.00016467751 8.2827975e-06 3.0200063e-05 -515.28958 0 Loop time of 0.718292 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.283795409 -515.289577132 -515.289577132 Force two-norm initial, final = 0.935536 1.41574e-07 Force max component initial, final = 0.852514 1.30622e-07 Final line search alpha, max atom move = 1 1.30622e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 85.24 Neigh | 0.026995 | 0.026995 | 0.026995 | 0.0 | 3.76 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 2.88 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.11 Other | | 0.05742 | | | 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 = 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 : 1162455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162455 -515.16617 -515.16617 296.16444 -209.45491 24.309061 1073.6392 -515.16617 0 1162500 -515.17149 -515.17149 115.30658 237.7868 -2.1354447 110.26838 -515.17149 0 1162600 -515.17183 -515.17183 -2.0129824 -5.6358713 -1.4064427 1.0033667 -515.17183 0 1162700 -515.17184 -515.17184 -1.4074321 -0.95421823 -3.0521998 -0.21587812 -515.17184 0 1162800 -515.17184 -515.17184 0.42621612 0.55622895 -0.53635925 1.2587786 -515.17184 0 1162900 -515.17184 -515.17184 -0.1651258 0.030960303 -0.38612493 -0.14021278 -515.17184 0 1163000 -515.17184 -515.17184 -0.4853411 -0.46244998 -0.45909864 -0.53447468 -515.17184 0 1163100 -515.17184 -515.17184 -0.0029556789 0.142512 -0.066436043 -0.084942991 -515.17184 0 1163200 -515.17184 -515.17184 0.00041703499 0.0035702466 -0.0056977271 0.0033785854 -515.17184 0 1163300 -515.17184 -515.17184 5.0868492e-05 5.5727564e-05 2.7372294e-05 6.9505618e-05 -515.17184 0 1163316 -515.17184 -515.17184 8.2773877e-06 3.0968028e-05 -0.0001327226 0.00012658673 -515.17184 0 Loop time of 0.782154 on 1 procs for 861 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 = -515.166167924 -515.171835737 -515.171835737 Force two-norm initial, final = 0.92589 1.5614e-07 Force max component initial, final = 0.851465 1.05294e-07 Final line search alpha, max atom move = 1 1.05294e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66913 | 0.66913 | 0.66913 | 0.0 | 85.55 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 3.38 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 2.82 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.11 Other | | 0.06354 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1163316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163316 -515.05848 -515.05848 338.40421 -113.24662 72.722999 1055.7362 -515.05848 0 1163400 -515.06382 -515.06382 8.0561257 22.964732 -40.42948 41.633124 -515.06382 0 1163500 -515.06389 -515.06389 2.7496055 22.041538 10.527239 -24.319961 -515.06389 0 1163600 -515.0639 -515.0639 -7.895873 -10.525896 -5.6851339 -7.4765893 -515.0639 0 1163700 -515.0639 -515.0639 -0.011913781 0.0048307531 -0.22185971 0.18128761 -515.0639 0 1163800 -515.0639 -515.0639 -0.0057559645 -0.23717151 0.039884374 0.18001924 -515.0639 0 1163900 -515.0639 -515.0639 0.23560339 0.29069267 0.23599724 0.18012027 -515.0639 0 1164000 -515.0639 -515.0639 -0.038550029 0.019027777 0.015348165 -0.15002603 -515.0639 0 1164100 -515.0639 -515.0639 0.00099420352 0.0089815219 -0.0074852927 0.0014863814 -515.0639 0 1164186 -515.0639 -515.0639 1.8066072e-07 -1.2689114e-07 4.2740062e-07 2.4147269e-07 -515.0639 0 Loop time of 0.763578 on 1 procs for 870 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 = -515.058484425 -515.063897602 -515.063897602 Force two-norm initial, final = 0.897594 6.30063e-09 Force max component initial, final = 0.837589 1.68778e-09 Final line search alpha, max atom move = 1 1.68778e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64145 | 0.64145 | 0.64145 | 0.0 | 84.01 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 5.21 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 2.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.05938 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1164186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164186 -514.96669 -514.96669 402.16728 55.089452 119.63854 1031.7738 -514.96669 0 1164200 -514.97056 -514.97056 -123.84336 -134.9834 -196.39988 -40.146804 -514.97056 0 1164300 -514.97181 -514.97181 -9.0369544 2.622649 -24.944267 -4.7892445 -514.97181 0 1164400 -514.97182 -514.97182 2.9679721 0.30988762 1.0601425 7.5338861 -514.97182 0 1164500 -514.97182 -514.97182 1.460405 1.9054699 1.0259602 1.449785 -514.97182 0 1164600 -514.97182 -514.97182 -0.045441457 -0.051570763 -0.035848019 -0.048905588 -514.97182 0 1164656 -514.97182 -514.97182 -0.017914236 -0.0011152596 -0.0062564368 -0.046371011 -514.97182 0 Loop time of 0.421445 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966689743 -514.971824952 -514.971824952 Force two-norm initial, final = 0.872133 5.07253e-05 Force max component initial, final = 0.818937 3.68058e-05 Final line search alpha, max atom move = 1 3.68058e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33973 | 0.33973 | 0.33973 | 0.0 | 80.61 Neigh | 0.03608 | 0.03608 | 0.03608 | 0.0 | 8.56 Comm | 0.012953 | 0.012953 | 0.012953 | 0.0 | 3.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.0321 | | | 7.62 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 = 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 : 1164656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164656 -514.89672 -514.89672 479.59016 274.15756 158.98434 1005.6286 -514.89672 0 1164700 -514.90122 -514.90122 -47.051809 -7.9024874 13.351942 -146.60488 -514.90122 0 1164800 -514.90157 -514.90157 -11.45429 -3.6291841 1.7029285 -32.436615 -514.90157 0 1164900 -514.90159 -514.90159 0.097458907 -1.5092688 6.5059333 -4.7042878 -514.90159 0 1165000 -514.90159 -514.90159 -0.11663794 -0.1167389 0.041306183 -0.2744811 -514.90159 0 1165100 -514.90159 -514.90159 0.03049994 0.051617937 0.013384989 0.026496893 -514.90159 0 1165137 -514.90159 -514.90159 -0.0002681913 0.00096660352 0.0011844892 -0.0029556667 -514.90159 0 Loop time of 0.446321 on 1 procs for 481 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 = -514.896723513 -514.901590679 -514.901590679 Force two-norm initial, final = 0.874916 5.3192e-06 Force max component initial, final = 0.798594 2.34734e-06 Final line search alpha, max atom move = 1 2.34734e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 79.60 Neigh | 0.042636 | 0.042636 | 0.042636 | 0.0 | 9.55 Comm | 0.013985 | 0.013985 | 0.013985 | 0.0 | 3.13 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.0339 | | | 7.60 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: 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 = 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 : 1165137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165137 -514.85247 -514.85247 474.66012 341.57309 172.55201 909.85527 -514.85247 0 1165200 -514.85597 -514.85597 7.2025194 11.058839 52.869795 -42.321076 -514.85597 0 1165300 -514.85632 -514.85632 -1.8547313 -2.0691337 -0.90965722 -2.5854029 -514.85632 0 1165400 -514.85632 -514.85632 0.0070976364 0.6393702 -1.1105094 0.49243209 -514.85632 0 1165500 -514.85632 -514.85632 1.2756618 0.56336767 1.7209116 1.5427061 -514.85632 0 1165600 -514.85632 -514.85632 0.024988736 0.0076225058 0.017059164 0.050284536 -514.85632 0 1165700 -514.85632 -514.85632 -2.6553809e-05 -0.00054290233 4.2441229e-05 0.00042079967 -514.85632 0 1165800 -514.85632 -514.85632 -1.2089835e-05 -1.2342531e-05 -1.3847854e-05 -1.007912e-05 -514.85632 0 1165809 -514.85632 -514.85632 -2.0032312e-05 -4.566513e-05 2.6606409e-05 -4.1038214e-05 -514.85632 0 Loop time of 0.641254 on 1 procs for 672 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 = -514.852468308 -514.856322381 -514.856322381 Force two-norm initial, final = 0.811412 5.34e-08 Force max component initial, final = 0.72297 3.63034e-08 Final line search alpha, max atom move = 1 3.63034e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52488 | 0.52488 | 0.52488 | 0.0 | 81.85 Neigh | 0.045291 | 0.045291 | 0.045291 | 0.0 | 7.06 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 3.01 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.11 Other | | 0.05095 | | | 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: 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 = 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 : 1165809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165809 -514.82858 -514.82858 281.48704 61.102606 128.76422 654.5943 -514.82858 0 1165900 -514.83032 -514.83032 -3.0408692 -3.1352178 -0.49591174 -5.491478 -514.83032 0 1166000 -514.83037 -514.83037 -2.6691982 -2.6450835 -1.3344369 -4.0280743 -514.83037 0 1166100 -514.83037 -514.83037 0.018901968 0.37870788 0.50045877 -0.82246075 -514.83037 0 1166200 -514.83037 -514.83037 -0.0028689077 -0.037967399 -0.070443273 0.099803949 -514.83037 0 1166300 -514.83037 -514.83037 -0.012470641 -0.015570255 -0.0041609928 -0.017680675 -514.83037 0 1166347 -514.83037 -514.83037 -0.0015453528 -0.0013316771 -0.001659774 -0.0016446071 -514.83037 0 Loop time of 0.473205 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.828583637 -514.830368682 -514.830368682 Force two-norm initial, final = 0.548528 2.82626e-06 Force max component initial, final = 0.520442 1.32009e-06 Final line search alpha, max atom move = 1 1.32009e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 82.51 Neigh | 0.031574 | 0.031574 | 0.031574 | 0.0 | 6.67 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 2.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.11 Other | | 0.03644 | | | 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: 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 = 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 : 1166347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166347 -514.81669 -514.81669 151.04979 10.746993 43.274974 399.12739 -514.81669 0 1166400 -514.81723 -514.81723 -60.997448 -29.385435 -76.495492 -77.111419 -514.81723 0 1166500 -514.81727 -514.81727 7.3629935 0.63597896 3.5453477 17.907654 -514.81727 0 1166600 -514.81727 -514.81727 -0.23876585 -0.31619557 -0.31335841 -0.086743579 -514.81727 0 1166700 -514.81727 -514.81727 0.30964218 1.15396 -1.138099 0.9130655 -514.81727 0 1166800 -514.81727 -514.81727 -0.00023992601 -0.0041806132 0.0046515138 -0.0011906786 -514.81727 0 1166900 -514.81727 -514.81727 -0.00014198965 -5.3729099e-05 -0.00020594529 -0.00016629455 -514.81727 0 1167000 -514.81727 -514.81727 -1.7990553e-06 1.7531435e-05 -2.4945369e-05 2.0167682e-06 -514.81727 0 1167017 -514.81727 -514.81727 8.2601571e-07 5.562885e-06 2.5436037e-06 -5.6284415e-06 -514.81727 0 Loop time of 0.57344 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816691381 -514.817269353 -514.817269353 Force two-norm initial, final = 0.327326 7.46343e-09 Force max component initial, final = 0.317448 4.4765e-09 Final line search alpha, max atom move = 1 4.4765e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 84.39 Neigh | 0.027177 | 0.027177 | 0.027177 | 0.0 | 4.74 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 2.90 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.04506 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1167017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167017 -514.81466 -514.81466 37.575067 14.35034 -4.1790309 102.55389 -514.81466 0 1167100 -514.8147 -514.8147 0.17038822 0.016353736 0.020168533 0.4746424 -514.8147 0 1167200 -514.8147 -514.8147 0.012652142 0.099153729 0.054668869 -0.11586617 -514.8147 0 1167246 -514.8147 -514.8147 -0.0023352819 0.00010369605 -0.0018134642 -0.0052960777 -514.8147 0 Loop time of 0.203832 on 1 procs for 229 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.81466075 -514.814696173 -514.814696173 Force two-norm initial, final = 0.0843926 1.1501e-05 Force max component initial, final = 0.0815828 4.21306e-06 Final line search alpha, max atom move = 1 4.21306e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17595 | 0.17595 | 0.17595 | 0.0 | 86.32 Neigh | 0.0046656 | 0.0046656 | 0.0046656 | 0.0 | 2.29 Comm | 0.005758 | 0.005758 | 0.005758 | 0.0 | 2.82 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.11 Other | | 0.01719 | | | 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: 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 : 1167246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167246 -514.82158 -514.82158 -67.626014 18.556664 -21.812189 -199.62252 -514.82158 0 1167300 -514.82169 -514.82169 6.670649 21.399837 0.12784868 -1.5157382 -514.82169 0 1167400 -514.8217 -514.8217 -0.47296846 -2.3496768 -5.2022373 6.1330087 -514.8217 0 1167500 -514.8217 -514.8217 -0.10506196 -0.10704937 -0.074889747 -0.13324676 -514.8217 0 1167600 -514.8217 -514.8217 -0.0034405622 0.00065559653 -0.011819683 0.00084240023 -514.8217 0 1167700 -514.8217 -514.8217 -0.020731013 -0.029969098 -0.010299056 -0.021924886 -514.8217 0 1167764 -514.8217 -514.8217 -0.00041358555 -0.0041954939 -0.0014765287 0.0044312659 -514.8217 0 Loop time of 0.496819 on 1 procs for 518 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 = -514.821584476 -514.82170468 -514.82170468 Force two-norm initial, final = 0.163661 5.19331e-06 Force max component initial, final = 0.158809 3.52534e-06 Final line search alpha, max atom move = 1 3.52534e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42218 | 0.42218 | 0.42218 | 0.0 | 84.98 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 3.35 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 2.90 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04293 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1167764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167764 -514.83781 -514.83781 -180.91283 12.501949 -76.869197 -478.37123 -514.83781 0 1167800 -514.83849 -514.83849 -40.928287 -121.45088 -92.264501 90.93052 -514.83849 0 1167900 -514.83857 -514.83857 0.31169683 -11.800511 -0.42233528 13.157937 -514.83857 0 1168000 -514.83857 -514.83857 0.37122884 0.33275273 -0.1898846 0.97081839 -514.83857 0 1168100 -514.83857 -514.83857 -0.0085350972 -0.054965155 -0.033858605 0.063218469 -514.83857 0 1168116 -514.83857 -514.83857 0.0066500157 0.0096661287 2.848537e-05 0.010255433 -514.83857 0 Loop time of 0.352732 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.837812685 -514.838573544 -514.838573544 Force two-norm initial, final = 0.394494 2.91941e-05 Force max component initial, final = 0.380536 8.15819e-06 Final line search alpha, max atom move = 1 8.15819e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28256 | 0.28256 | 0.28256 | 0.0 | 80.11 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 8.55 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.02853 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1168116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168116 -514.86544 -514.86544 -334.53103 -87.778805 -158.4868 -757.32748 -514.86544 0 1168200 -514.8676 -514.8676 -3.6468255 -17.613521 -2.3244788 8.9975239 -514.8676 0 1168300 -514.86764 -514.86764 0.39092738 -1.0477581 0.46032525 1.7602149 -514.86764 0 1168400 -514.86765 -514.86765 0.086012815 0.25805833 -0.20347272 0.20345284 -514.86765 0 1168500 -514.86765 -514.86765 -0.00013236824 0.0013483723 -0.0013877106 -0.00035776643 -514.86765 0 1168600 -514.86765 -514.86765 2.327698e-05 5.9528471e-05 -1.3176364e-05 2.3478832e-05 -514.86765 0 1168669 -514.86765 -514.86765 -3.8433135e-08 -8.1672249e-07 8.5271973e-07 -1.5129665e-07 -514.86765 0 Loop time of 0.50738 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865439045 -514.86764503 -514.86764503 Force two-norm initial, final = 0.63559 1.06791e-09 Force max component initial, final = 0.602311 6.77921e-10 Final line search alpha, max atom move = 1 6.77921e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42738 | 0.42738 | 0.42738 | 0.0 | 84.23 Neigh | 0.021152 | 0.021152 | 0.021152 | 0.0 | 4.17 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04308 | | | 8.49 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 = 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 : 1168669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168669 -514.91208 -514.91208 -547.59692 -368.84987 -202.34193 -1071.5989 -514.91208 0 1168700 -514.91579 -514.91579 -29.034672 1.3344964 -160.84727 72.408759 -514.91579 0 1168800 -514.91696 -514.91696 -3.0758295 -42.603479 29.877556 3.4984344 -514.91696 0 1168900 -514.91697 -514.91697 3.535772 4.8638362 2.2003108 3.5431691 -514.91697 0 1169000 -514.91698 -514.91698 -1.0446391 0.19848313 -0.98624973 -2.3461507 -514.91698 0 1169100 -514.91698 -514.91698 -0.0059425213 -0.031395937 -0.023064372 0.036632745 -514.91698 0 1169200 -514.91698 -514.91698 0.005613078 0.0062454883 0.0062883646 0.0043053812 -514.91698 0 1169300 -514.91698 -514.91698 5.0927992e-06 8.6927685e-05 -2.5694507e-06 -6.9079837e-05 -514.91698 0 1169391 -514.91698 -514.91698 -8.7908497e-08 -1.4997717e-07 2.2058261e-06 -2.3195744e-06 -514.91698 0 Loop time of 0.64496 on 1 procs for 722 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 = -514.912078835 -514.916976468 -514.916976468 Force two-norm initial, final = 0.940644 2.19821e-08 Force max component initial, final = 0.851904 5.04885e-09 Final line search alpha, max atom move = 1 5.04885e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53415 | 0.53415 | 0.53415 | 0.0 | 82.82 Neigh | 0.038545 | 0.038545 | 0.038545 | 0.0 | 5.98 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 3.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05214 | | | 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: 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 = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169391 -514.98507 -514.98507 -570.77308 -290.75417 -192.06886 -1229.4962 -514.98507 0 1169400 -514.98885 -514.98885 -683.59116 -1038.3554 -199.97301 -812.44507 -514.98885 0 1169500 -514.99139 -514.99139 -16.370623 -12.11718 30.054409 -67.049098 -514.99139 0 1169600 -514.99143 -514.99143 -2.8355825 -2.213255 3.0614943 -9.3549869 -514.99143 0 1169700 -514.99143 -514.99143 2.618987 0.2582467 5.2048882 2.3938263 -514.99143 0 1169800 -514.99143 -514.99143 0.11352082 -0.1020641 0.47018324 -0.027556664 -514.99143 0 1169900 -514.99143 -514.99143 -0.080508637 -0.41891767 0.32207699 -0.14468523 -514.99143 0 1170000 -514.99143 -514.99143 0.111457 0.10758151 0.15135878 0.075430709 -514.99143 0 1170046 -514.99143 -514.99143 -0.054096606 -0.062752922 0.021140871 -0.12067777 -514.99143 0 Loop time of 0.58914 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.985072902 -514.991433531 -514.991433531 Force two-norm initial, final = 1.04852 0.000111876 Force max component initial, final = 0.976788 9.58695e-05 Final line search alpha, max atom move = 1 9.58695e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46965 | 0.46965 | 0.46965 | 0.0 | 79.72 Neigh | 0.055816 | 0.055816 | 0.055816 | 0.0 | 9.47 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 3.14 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.04444 | | | 7.54 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: 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 = 143 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 : 1170046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170046 -515.08056 -515.08056 -510.95711 -83.221255 -151.23833 -1298.4117 -515.08056 0 1170100 -515.08678 -515.08678 -47.04181 -4.2616614 -102.24526 -34.618505 -515.08678 0 1170200 -515.08726 -515.08726 -7.3366984 29.210023 -4.3838803 -46.836238 -515.08726 0 1170300 -515.08734 -515.08734 -0.75594058 -1.1742654 0.36467007 -1.4582265 -515.08734 0 1170400 -515.08735 -515.08735 -0.54579706 -0.47054913 -0.66205527 -0.50478678 -515.08735 0 1170500 -515.08735 -515.08735 0.097643077 0.12707372 0.084284372 0.081571139 -515.08735 0 1170565 -515.08735 -515.08735 -0.00036843718 0.0025115385 -0.0027087008 -0.00090814924 -515.08735 0 Loop time of 0.489444 on 1 procs for 519 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 = -515.080562919 -515.08734695 -515.08734695 Force two-norm initial, final = 1.07967 3.61579e-06 Force max component initial, final = 1.03084 2.14934e-06 Final line search alpha, max atom move = 1 2.14934e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37611 | 0.37611 | 0.37611 | 0.0 | 76.84 Neigh | 0.060424 | 0.060424 | 0.060424 | 0.0 | 12.35 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 3.28 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.0363 | | | 7.42 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: 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 = 154 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 : 1170565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170565 -515.19161 -515.19161 -460.58438 66.991868 -101.28989 -1347.4551 -515.19161 0 1170600 -515.19803 -515.19803 -112.60252 61.04133 -297.58814 -101.26074 -515.19803 0 1170700 -515.19867 -515.19867 -14.995042 -4.5922424 -12.961234 -27.431648 -515.19867 0 1170800 -515.19868 -515.19868 -0.19883616 -0.26699768 -0.24577637 -0.083734429 -515.19868 0 1170900 -515.19868 -515.19868 -0.26689981 -0.19614753 -0.50486739 -0.099684501 -515.19868 0 1171000 -515.19868 -515.19868 -0.081488084 -0.13126333 -0.10332218 -0.0098787334 -515.19868 0 1171075 -515.19868 -515.19868 0.00045695864 0.0014368 0.00026428986 -0.00033021391 -515.19868 0 Loop time of 0.450296 on 1 procs for 510 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 = -515.191613417 -515.198676031 -515.198676031 Force two-norm initial, final = 1.1186 3.13298e-06 Force max component initial, final = 1.06915 1.13929e-06 Final line search alpha, max atom move = 1 1.13929e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37176 | 0.37176 | 0.37176 | 0.0 | 82.56 Neigh | 0.028336 | 0.028336 | 0.028336 | 0.0 | 6.29 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 3.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03588 | | | 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: 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 = 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 : 1171075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171075 -515.31183 -515.31183 -427.93978 145.0346 -50.191136 -1378.6628 -515.31183 0 1171100 -515.31834 -515.31834 -0.67456977 -28.510321 -6.7526448 33.239256 -515.31834 0 1171200 -515.31907 -515.31907 0.40575951 11.891368 0.1220916 -10.796181 -515.31907 0 1171300 -515.31908 -515.31908 2.408779 2.6297125 1.3769784 3.219646 -515.31908 0 1171400 -515.31908 -515.31908 0.91162373 2.3483468 -0.85717653 1.2437009 -515.31908 0 1171500 -515.31908 -515.31908 -0.080750131 -0.14265823 -0.0038484709 -0.095743691 -515.31908 0 1171600 -515.31908 -515.31908 -0.053653361 -0.10575632 -0.050903345 -0.0043004225 -515.31908 0 1171700 -515.31908 -515.31908 -0.074587941 -0.0069519873 -0.065430053 -0.15138178 -515.31908 0 1171800 -515.31908 -515.31908 -0.031788756 -0.022481013 -0.026485406 -0.046399848 -515.31908 0 1171826 -515.31908 -515.31908 -0.0045042492 -0.0023406434 -0.00051930716 -0.010652797 -515.31908 0 Loop time of 0.655451 on 1 procs for 751 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 = -515.311834512 -515.319084291 -515.319084291 Force two-norm initial, final = 1.1495 1.14371e-05 Force max component initial, final = 1.09335 8.44937e-06 Final line search alpha, max atom move = 1 8.44937e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53961 | 0.53961 | 0.53961 | 0.0 | 82.33 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 6.54 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 3.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.11 Other | | 0.05197 | | | 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 = 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 : 1171826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171826 -515.43473 -515.43473 -421.73097 154.35688 -27.064225 -1392.4856 -515.43473 0 1171900 -515.44201 -515.44201 32.206115 6.883766 35.016888 54.717691 -515.44201 0 1172000 -515.44214 -515.44214 4.0256415 -5.8932724 5.4932276 12.476969 -515.44214 0 1172100 -515.44218 -515.44218 -2.5942095 -0.30102658 -2.9554226 -4.5261794 -515.44218 0 1172200 -515.44218 -515.44218 0.80959017 0.63661032 1.3433217 0.44883855 -515.44218 0 1172300 -515.44218 -515.44218 -0.27936435 -0.24696983 -0.27179783 -0.31932539 -515.44218 0 1172400 -515.44218 -515.44218 -0.0028800396 0.02549928 0.0008395965 -0.034978995 -515.44218 0 1172500 -515.44218 -515.44218 -0.0012461735 0.001396939 -0.013723328 0.0085878682 -515.44218 0 1172544 -515.44218 -515.44218 0.00018439792 0.0032217581 -0.011886642 0.0092180777 -515.44218 0 Loop time of 0.634518 on 1 procs for 718 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 = -515.434733099 -515.442180161 -515.442180161 Force two-norm initial, final = 1.1633 1.22789e-05 Force max component initial, final = 1.10382 9.41887e-06 Final line search alpha, max atom move = 1 9.41887e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51689 | 0.51689 | 0.51689 | 0.0 | 81.46 Neigh | 0.047271 | 0.047271 | 0.047271 | 0.0 | 7.45 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 3.06 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05018 | | | 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 = 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 : 1172544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172544 -515.55679 -515.55679 -603.65685 -75.993618 -91.742465 -1643.2345 -515.55679 0 1172600 -515.56628 -515.56628 -10.724693 -10.695312 -24.26886 2.7900937 -515.56628 0 1172700 -515.56686 -515.56686 -21.48603 -30.954914 -0.12889314 -33.374282 -515.56686 0 1172800 -515.56687 -515.56687 0.80561299 1.1232602 -0.53653717 1.8301159 -515.56687 0 1172900 -515.56687 -515.56687 2.7677945 -5.1548917 4.3617547 9.0965204 -515.56687 0 1172992 -515.56687 -515.56687 -0.0056224627 -0.0089711307 0.072187285 -0.080083542 -515.56687 0 Loop time of 0.402216 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 = -515.556789196 -515.566872444 -515.566872444 Force two-norm initial, final = 1.35875 0.000103402 Force max component initial, final = 1.30202 6.34614e-05 Final line search alpha, max atom move = 1 6.34614e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31466 | 0.31466 | 0.31466 | 0.0 | 78.23 Neigh | 0.043246 | 0.043246 | 0.043246 | 0.0 | 10.75 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 3.24 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.10 Other | | 0.0308 | | | 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 = 114 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 : 1172992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172992 -515.68492 -515.68492 -747.60743 -268.83961 -108.74045 -1865.2422 -515.68492 0 1173000 -515.69147 -515.69147 389.43101 -298.21263 783.88359 682.62207 -515.69147 0 1173100 -515.69636 -515.69636 -12.954867 -33.609211 -4.2842723 -0.97111802 -515.69636 0 1173200 -515.69649 -515.69649 3.2758081 7.4092536 6.3061891 -3.8880185 -515.69649 0 1173300 -515.69649 -515.69649 -2.5378381 -3.0132384 1.5796607 -6.1799367 -515.69649 0 1173400 -515.69649 -515.69649 -0.62825403 0.44597951 -0.88275215 -1.4479894 -515.69649 0 1173500 -515.69649 -515.69649 -0.16096678 0.43785454 -0.26515521 -0.65559966 -515.69649 0 1173600 -515.69649 -515.69649 0.23072475 0.29949839 0.027110367 0.36556549 -515.69649 0 1173700 -515.69649 -515.69649 0.058171432 0.15289074 0.012234088 0.0093894655 -515.69649 0 1173742 -515.69649 -515.69649 0.0066929958 -0.0087164722 -0.023660294 0.052455754 -515.69649 0 Loop time of 0.697464 on 1 procs for 750 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 = -515.684922941 -515.696492018 -515.696492018 Force two-norm initial, final = 1.54613 6.09577e-05 Force max component initial, final = 1.477 4.15417e-05 Final line search alpha, max atom move = 1 4.15417e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57173 | 0.57173 | 0.57173 | 0.0 | 81.97 Neigh | 0.045016 | 0.045016 | 0.045016 | 0.0 | 6.45 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 3.10 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.05819 | | | 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: 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 = 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 : 1173742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173742 -515.81206 -515.81206 -665.63 -293.29817 -33.353257 -1670.2386 -515.81206 0 1173800 -515.81996 -515.81996 -145.55425 -74.636279 -170.12204 -191.90443 -515.81996 0 1173900 -515.82034 -515.82034 -1.6181962 -3.7042688 -1.6832279 0.53290801 -515.82034 0 1174000 -515.82034 -515.82034 -2.4446051 -0.80449557 -3.3786019 -3.1507178 -515.82034 0 1174100 -515.82034 -515.82034 -0.2713015 -0.21721452 -0.26964495 -0.32704504 -515.82034 0 1174200 -515.82034 -515.82034 0.14328165 0.14136475 0.13417121 0.154309 -515.82034 0 1174300 -515.82034 -515.82034 0.00020679029 -0.0006772235 0.0043223629 -0.0030247685 -515.82034 0 1174400 -515.82034 -515.82034 -2.1281046e-05 -2.9007773e-05 -1.4608956e-05 -2.022641e-05 -515.82034 0 1174493 -515.82034 -515.82034 4.2492307e-07 5.266944e-07 8.8002511e-07 -1.3195031e-07 -515.82034 0 Loop time of 0.656389 on 1 procs for 751 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 = -515.812058889 -515.82034249 -515.82034249 Force two-norm initial, final = 1.38918 8.19828e-10 Force max component initial, final = 1.32167 6.95985e-10 Final line search alpha, max atom move = 1 6.95985e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53917 | 0.53917 | 0.53917 | 0.0 | 82.14 Neigh | 0.043265 | 0.043265 | 0.043265 | 0.0 | 6.59 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.11 Other | | 0.0528 | | | 8.04 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 = 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 : 1174493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174493 -515.91996 -515.91996 -574.33246 -416.66581 19.151951 -1325.4835 -515.91996 0 1174500 -515.9232 -515.9232 -65.462159 -85.482432 -88.867674 -22.03637 -515.9232 0 1174600 -515.92519 -515.92519 -22.204429 -14.348436 -31.078362 -21.186489 -515.92519 0 1174700 -515.9252 -515.9252 -1.3336366 -2.2092326 -1.2499904 -0.54168697 -515.9252 0 1174800 -515.9252 -515.9252 -0.38490174 -0.61955164 -0.81731624 0.28216266 -515.9252 0 1174900 -515.9252 -515.9252 -0.0092276409 -0.038520062 -0.013651281 0.024488421 -515.9252 0 1175000 -515.9252 -515.9252 -0.0039682771 -0.0085258657 0.061361618 -0.064740584 -515.9252 0 1175100 -515.9252 -515.9252 -0.00019963987 -0.0039910212 0.00095231729 0.0024397843 -515.9252 0 1175200 -515.9252 -515.9252 0.00059837545 0.0005929519 0.00058053484 0.00062163963 -515.9252 0 1175212 -515.9252 -515.9252 6.7525447e-06 -2.1052872e-06 1.4374775e-05 7.988146e-06 -515.9252 0 Loop time of 0.597003 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.919958337 -515.925199141 -515.925199141 Force two-norm initial, final = 1.13943 2.55374e-07 Force max component initial, final = 1.04832 6.79116e-08 Final line search alpha, max atom move = 1 6.79116e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50533 | 0.50533 | 0.50533 | 0.0 | 84.64 Neigh | 0.023548 | 0.023548 | 0.023548 | 0.0 | 3.94 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.11 Other | | 0.04966 | | | 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: 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 = 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 : 1175212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175212 -515.99907 -515.99907 -443.89387 -508.51126 107.9147 -931.08503 -515.99907 0 1175300 -516.00162 -516.00162 -1.0399778 -3.570903 -1.2698135 1.7207831 -516.00162 0 1175400 -516.00164 -516.00164 0.21466536 0.67636287 1.0376369 -1.0700037 -516.00164 0 1175500 -516.00164 -516.00164 -0.53389289 -0.47254835 -0.97853431 -0.15059601 -516.00164 0 1175600 -516.00164 -516.00164 -0.00087004762 -0.0089312403 -0.0068292848 0.013150382 -516.00164 0 1175699 -516.00164 -516.00164 2.261387e-05 0.0002670756 -0.00022975623 3.0522244e-05 -516.00164 0 Loop time of 0.453803 on 1 procs for 487 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 = -515.999068876 -516.001644007 -516.001644007 Force two-norm initial, final = 0.871073 2.81883e-07 Force max component initial, final = 0.736094 2.11107e-07 Final line search alpha, max atom move = 1 2.11107e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37548 | 0.37548 | 0.37548 | 0.0 | 82.74 Neigh | 0.025224 | 0.025224 | 0.025224 | 0.0 | 5.56 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.05 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.23 Other | | 0.0381 | | | 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: 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 = 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 : 1175699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175699 -516.04225 -516.04225 -270.15418 -537.14022 236.31477 -509.63709 -516.04225 0 1175700 -516.04233 -516.04233 169.58603 46.567198 351.77094 110.41996 -516.04233 0 1175800 -516.04305 -516.04305 -9.4252612 -19.280461 -10.912014 1.916692 -516.04305 0 1175900 -516.04305 -516.04305 0.099012984 0.17200161 0.28280456 -0.15776722 -516.04305 0 1176000 -516.04305 -516.04305 0.0053073764 -0.0061073126 0.0053711904 0.016658251 -516.04305 0 1176100 -516.04305 -516.04305 0.011444892 0.010234087 0.012518794 0.011581796 -516.04305 0 1176146 -516.04305 -516.04305 5.3250065e-07 -3.8714358e-06 -1.3791276e-05 1.9260214e-05 -516.04305 0 Loop time of 0.442946 on 1 procs for 447 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042252613 -516.043050976 -516.043050976 Force two-norm initial, final = 0.626195 3.38996e-08 Force max component initial, final = 0.424529 1.52221e-08 Final line search alpha, max atom move = 1 1.52221e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37456 | 0.37456 | 0.37456 | 0.0 | 84.56 Neigh | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.39 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 2.95 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.11 Other | | 0.03972 | | | 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: 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 = 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 : 1176146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176146 -516.04802 -516.04802 -101.1275 -537.12212 345.65993 -111.9203 -516.04802 0 1176200 -516.04813 -516.04813 6.2048818 9.5336458 -0.88078938 9.9617891 -516.04813 0 1176300 -516.04813 -516.04813 2.0660674 0.83980404 4.1603338 1.1980643 -516.04813 0 1176400 -516.04813 -516.04813 0.70343845 1.2598661 -0.23672443 1.0871736 -516.04813 0 1176500 -516.04813 -516.04813 -0.51880996 -0.45607045 -0.57636596 -0.52399348 -516.04813 0 1176600 -516.04813 -516.04813 -0.0028119066 0.017803061 0.0074825224 -0.033721303 -516.04813 0 1176700 -516.04813 -516.04813 -1.5871007e-05 -1.1034457e-05 -1.6544992e-06 -3.4924066e-05 -516.04813 0 1176712 -516.04813 -516.04813 -2.7298649e-05 0.00012129451 -0.00018106235 -2.2128108e-05 -516.04813 0 Loop time of 0.493112 on 1 procs for 566 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048019901 -516.048130054 -516.048130054 Force two-norm initial, final = 0.513046 2.05667e-07 Force max component initial, final = 0.424445 1.43042e-07 Final line search alpha, max atom move = 1 1.43042e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4319 | 0.4319 | 0.4319 | 0.0 | 87.59 Neigh | 0.0030744 | 0.0030744 | 0.0030744 | 0.0 | 0.62 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.11 Other | | 0.04382 | | | 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: 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 : 1176712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176712 -516.02111 -516.02111 56.308038 -485.58699 418.26548 236.24563 -516.02111 0 1176800 -516.02136 -516.02136 -0.4598904 -0.29144065 -0.18608977 -0.90214079 -516.02136 0 1176900 -516.02136 -516.02136 0.4433089 2.6856272 0.67545206 -2.0311526 -516.02136 0 1177000 -516.02136 -516.02136 -0.011454053 -0.031841005 0.064265262 -0.066786415 -516.02136 0 1177100 -516.02136 -516.02136 -0.0059180678 -0.0056413875 -0.013249804 0.0011369878 -516.02136 0 1177169 -516.02136 -516.02136 -0.00067811181 -0.00086499439 -0.00084368235 -0.0003256587 -516.02136 0 Loop time of 0.447109 on 1 procs for 457 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 = -516.021106371 -516.021356484 -516.021356484 Force two-norm initial, final = 0.543067 9.90663e-07 Force max component initial, final = 0.383699 6.83692e-07 Final line search alpha, max atom move = 1 6.83692e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38838 | 0.38838 | 0.38838 | 0.0 | 86.87 Neigh | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 2.04 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 2.78 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.03665 | | | 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: 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 = 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 : 1177169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177169 -516.06345 -516.06345 -184.91283 -55.630488 -57.520106 -441.5879 -516.06345 0 1177200 -516.06397 -516.06397 -22.255684 -37.001355 -7.4462878 -22.319408 -516.06397 0 1177300 -516.06402 -516.06402 -2.8867911 -4.8388177 -2.88291 -0.93864551 -516.06402 0 1177400 -516.06402 -516.06402 -0.63676667 1.8961172 -2.1006229 -1.7057942 -516.06402 0 1177500 -516.06402 -516.06402 0.16191584 -0.12763518 1.0858558 -0.47247304 -516.06402 0 1177600 -516.06402 -516.06402 0.025045543 0.027564555 0.03049085 0.017081223 -516.06402 0 1177643 -516.06402 -516.06402 -0.14392898 -0.14918122 -0.10915636 -0.17344936 -516.06402 0 Loop time of 0.495733 on 1 procs for 474 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 = -516.063452274 -516.0640226 -516.0640226 Force two-norm initial, final = 0.37085 0.000227274 Force max component initial, final = 0.348945 0.000137065 Final line search alpha, max atom move = 1 0.000137065 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41345 | 0.41345 | 0.41345 | 0.0 | 83.40 Neigh | 0.026856 | 0.026856 | 0.026856 | 0.0 | 5.42 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 2.92 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.04039 | | | 8.15 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 = 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 : 1177643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177643 -516.01897 -516.01897 200.94889 -368.62557 502.22707 469.24517 -516.01897 0 1177700 -516.01966 -516.01966 -12.336306 11.045058 -33.786269 -14.267708 -516.01966 0 1177800 -516.01968 -516.01968 -1.1864403 0.68244086 -3.3514967 -0.89026512 -516.01968 0 1177900 -516.01968 -516.01968 0.16804726 -0.22340083 0.29268794 0.43485467 -516.01968 0 1178000 -516.01968 -516.01968 0.00091567527 0.017713558 0.0150834 -0.030049932 -516.01968 0 1178100 -516.01968 -516.01968 -0.00021064651 -0.00060280659 -0.00012143947 9.2306516e-05 -516.01968 0 1178107 -516.01968 -516.01968 9.2991086e-05 0.00026741194 -0.00077528566 0.00078684698 -516.01968 0 Loop time of 0.454245 on 1 procs for 464 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 = -516.018972768 -516.019675549 -516.019675549 Force two-norm initial, final = 0.627038 1.6352e-06 Force max component initial, final = 0.396818 6.21686e-07 Final line search alpha, max atom move = 1 6.21686e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38179 | 0.38179 | 0.38179 | 0.0 | 84.05 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 4.06 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03966 | | | 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: 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 = 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 : 1178107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178107 -515.9612 -515.9612 361.46426 -123.07832 504.65805 702.81306 -515.9612 0 1178200 -515.96263 -515.96263 -9.5763178 -20.295851 -12.510168 4.0770652 -515.96263 0 1178300 -515.96264 -515.96264 -0.089359852 -0.24269136 0.32852186 -0.35391006 -515.96264 0 1178400 -515.96264 -515.96264 0.23486742 0.30527604 0.33727557 0.06205067 -515.96264 0 1178500 -515.96264 -515.96264 -0.0016545175 0.0019624501 0.029849458 -0.036775461 -515.96264 0 1178545 -515.96264 -515.96264 0.038360865 0.059477112 0.065213258 -0.0096077757 -515.96264 0 Loop time of 0.418136 on 1 procs for 438 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 = -515.961203362 -515.962639355 -515.962639355 Force two-norm initial, final = 0.711006 7.15246e-05 Force max component initial, final = 0.555372 5.15373e-05 Final line search alpha, max atom move = 1 5.15373e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35049 | 0.35049 | 0.35049 | 0.0 | 83.82 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 4.30 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 3.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.10 Other | | 0.03592 | | | 8.59 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: 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 = 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 : 1178545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178545 -515.90427 -515.90427 509.31067 183.75298 478.13674 866.0423 -515.90427 0 1178600 -515.90635 -515.90635 5.4849165 22.449569 52.16742 -58.16224 -515.90635 0 1178700 -515.9064 -515.9064 -2.5845523 5.5806686 5.0481312 -18.382457 -515.9064 0 1178800 -515.9064 -515.9064 0.17594662 0.10527583 0.27745965 0.14510437 -515.9064 0 1178900 -515.9064 -515.9064 0.022354682 0.022371801 0.022412032 0.022280211 -515.9064 0 1178903 -515.9064 -515.9064 0.0089627108 0.015594898 0.021144428 -0.0098511936 -515.9064 0 Loop time of 0.39708 on 1 procs for 358 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 = -515.904274952 -515.906397653 -515.906397653 Force two-norm initial, final = 0.82016 2.24852e-05 Force max component initial, final = 0.684511 1.6717e-05 Final line search alpha, max atom move = 1 1.6717e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31949 | 0.31949 | 0.31949 | 0.0 | 80.46 Neigh | 0.029029 | 0.029029 | 0.029029 | 0.0 | 7.31 Comm | 0.012051 | 0.012051 | 0.012051 | 0.0 | 3.03 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.10 Other | | 0.03606 | | | 9.08 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 = 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 : 1178903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178903 -515.85879 -515.85879 518.15617 256.62994 400.55979 897.27877 -515.85879 0 1179000 -515.86095 -515.86095 -1.4748123 -1.654456 -1.0335131 -1.7364677 -515.86095 0 1179100 -515.86096 -515.86096 0.69932899 1.5227942 0.42641987 0.14877287 -515.86096 0 1179200 -515.86096 -515.86096 1.5082222 1.4709124 2.2836082 0.77014582 -515.86096 0 1179300 -515.86096 -515.86096 0.64846014 0.62505574 0.92777375 0.39255092 -515.86096 0 1179400 -515.86096 -515.86096 -0.048410712 -0.03844124 -0.051607822 -0.055183073 -515.86096 0 1179500 -515.86096 -515.86096 -0.003722573 -0.0036404694 -0.0036774313 -0.0038498183 -515.86096 0 1179566 -515.86096 -515.86096 0.0002222591 -0.00024701449 0.0017539888 -0.00084019698 -515.86096 0 Loop time of 0.633153 on 1 procs for 663 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 = -515.858791372 -515.860959208 -515.860959208 Force two-norm initial, final = 0.825734 1.66295e-06 Force max component initial, final = 0.709433 1.38727e-06 Final line search alpha, max atom move = 1 1.38727e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53793 | 0.53793 | 0.53793 | 0.0 | 84.96 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 3.07 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 3.00 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.10 Other | | 0.05596 | | | 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: 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 : 1179566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179566 -515.8254 -515.8254 352.91866 -25.255849 286.81269 797.19913 -515.8254 0 1179600 -515.82672 -515.82672 -3.6621893 82.424629 -23.678008 -69.73319 -515.82672 0 1179700 -515.82691 -515.82691 -2.554056 -7.6354892 -1.5744472 1.5477686 -515.82691 0 1179800 -515.82691 -515.82691 0.14551915 -0.92523612 1.070387 0.29140652 -515.82691 0 1179900 -515.82691 -515.82691 0.35159476 0.068358129 0.85116388 0.13526228 -515.82691 0 1180000 -515.82691 -515.82691 -0.093095991 -0.21552376 -0.34024087 0.27647666 -515.82691 0 1180100 -515.82691 -515.82691 0.083330429 0.51738441 -0.032054622 -0.2353385 -515.82691 0 1180116 -515.82691 -515.82691 0.03655335 0.083177432 -0.025933064 0.052415683 -515.82691 0 Loop time of 0.54435 on 1 procs for 550 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 = -515.825398948 -515.826911719 -515.826911719 Force two-norm initial, final = 0.686192 9.61157e-05 Force max component initial, final = 0.630523 6.58062e-05 Final line search alpha, max atom move = 1 6.58062e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44655 | 0.44655 | 0.44655 | 0.0 | 82.03 Neigh | 0.033942 | 0.033942 | 0.033942 | 0.0 | 6.24 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04612 | | | 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: 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 : 1180116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180116 -515.80041 -515.80041 247.4125 -168.49704 194.48858 716.24594 -515.80041 0 1180200 -515.80148 -515.80148 -12.287684 -10.018448 -10.126675 -16.71793 -515.80148 0 1180300 -515.80149 -515.80149 0.12916151 2.845021 -3.5833353 1.1257989 -515.80149 0 1180400 -515.80149 -515.80149 0.86293234 -0.5031159 1.0883128 2.0036001 -515.80149 0 1180500 -515.80149 -515.80149 0.20726741 0.62061975 0.56846285 -0.56728036 -515.80149 0 1180600 -515.80149 -515.80149 -0.046330005 -0.049100723 -0.08309524 -0.0067940507 -515.80149 0 1180700 -515.80149 -515.80149 -0.0050098484 -0.033985753 0.013181677 0.0057745298 -515.80149 0 1180745 -515.80149 -515.80149 0.010385964 0.025771808 -0.017147773 0.022533858 -515.80149 0 Loop time of 0.564771 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800412744 -515.801494347 -515.801494347 Force two-norm initial, final = 0.61126 3.27924e-05 Force max component initial, final = 0.566637 2.03945e-05 Final line search alpha, max atom move = 1 2.03945e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47156 | 0.47156 | 0.47156 | 0.0 | 83.50 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 4.93 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 3.04 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.04752 | | | 8.41 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: 19510 ave 19510 max 19510 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 = 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 : 1180745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180745 -515.78482 -515.78482 253.39337 -50.527938 123.29047 687.41758 -515.78482 0 1180800 -515.78563 -515.78563 -2.432612 3.7228965 -6.4081516 -4.6125809 -515.78563 0 1180900 -515.78568 -515.78568 0.091578556 1.3167908 -3.7607314 2.7186762 -515.78568 0 1181000 -515.78568 -515.78568 1.4724403 1.9375125 0.55693877 1.9228695 -515.78568 0 1181100 -515.78568 -515.78568 -0.073032654 0.0080079286 -0.086377684 -0.14072821 -515.78568 0 1181200 -515.78568 -515.78568 0.001003691 -0.006182517 -0.00097668554 0.010170275 -515.78568 0 1181220 -515.78568 -515.78568 -0.047644963 -0.0048136513 -0.061738994 -0.076382245 -515.78568 0 Loop time of 0.45561 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784820058 -515.785681194 -515.785681194 Force two-norm initial, final = 0.559854 7.79556e-05 Force max component initial, final = 0.54394 6.04342e-05 Final line search alpha, max atom move = 1 6.04342e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37694 | 0.37694 | 0.37694 | 0.0 | 82.73 Neigh | 0.024548 | 0.024548 | 0.024548 | 0.0 | 5.39 Comm | 0.014084 | 0.014084 | 0.014084 | 0.0 | 3.09 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.03943 | | | 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: 19510 ave 19510 max 19510 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 : 1181220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181220 -515.78025 -515.78025 254.00135 78.263 52.015878 631.72516 -515.78025 0 1181300 -515.78087 -515.78087 10.420891 39.173102 -6.1581692 -1.7522608 -515.78087 0 1181400 -515.7809 -515.7809 -3.2417233 -5.0956683 0.62138428 -5.2508859 -515.7809 0 1181500 -515.7809 -515.7809 1.6062806 5.5087679 1.0144176 -1.7043435 -515.7809 0 1181600 -515.7809 -515.7809 0.28460719 0.56843587 0.40624422 -0.12085852 -515.7809 0 1181700 -515.7809 -515.7809 -0.0086237398 -0.0050089903 -0.008085048 -0.012777181 -515.7809 0 1181767 -515.7809 -515.7809 -0.00063411923 -0.00049773404 0.00026577554 -0.0016703992 -515.7809 0 Loop time of 0.502167 on 1 procs for 547 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 = -515.780251241 -515.780904389 -515.780904389 Force two-norm initial, final = 0.508823 5.11691e-06 Force max component initial, final = 0.499966 1.32192e-06 Final line search alpha, max atom move = 1 1.32192e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40651 | 0.40651 | 0.40651 | 0.0 | 80.95 Neigh | 0.039173 | 0.039173 | 0.039173 | 0.0 | 7.80 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.18 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.03995 | | | 7.96 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: 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 = 100 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 : 1181767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181767 -515.78652 -515.78652 233.76354 198.49049 -15.935144 518.73528 -515.78652 0 1181800 -515.78685 -515.78685 32.498916 60.03089 70.199033 -32.733175 -515.78685 0 1181900 -515.78694 -515.78694 7.0054169 0.97786499 10.696568 9.3418178 -515.78694 0 1182000 -515.78694 -515.78694 -1.0988524 -3.4178775 -0.30895216 0.43027255 -515.78694 0 1182100 -515.78695 -515.78695 0.22301396 0.12223756 0.88093171 -0.33412738 -515.78695 0 1182200 -515.78695 -515.78695 0.029495101 -0.005071936 0.025289127 0.068268111 -515.78695 0 1182300 -515.78695 -515.78695 -0.0016116982 -0.0020295426 -0.0016148133 -0.0011907387 -515.78695 0 1182328 -515.78695 -515.78695 -7.003792e-07 6.5071741e-05 3.3194252e-05 -0.00010036713 -515.78695 0 Loop time of 0.523796 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 = -515.786523879 -515.786945177 -515.786945177 Force two-norm initial, final = 0.442169 1.66817e-07 Force max component initial, final = 0.410628 7.94484e-08 Final line search alpha, max atom move = 1 7.94484e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44211 | 0.44211 | 0.44211 | 0.0 | 84.41 Neigh | 0.020563 | 0.020563 | 0.020563 | 0.0 | 3.93 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 2.99 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.04476 | | | 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: 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 : 1182328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182328 -515.80144 -515.80144 157.89132 265.5143 -94.701263 302.86091 -515.80144 0 1182400 -515.8016 -515.8016 -3.8058067 0.64835915 -22.03987 9.9740903 -515.8016 0 1182500 -515.8016 -515.8016 0.51906699 0.29486024 1.4292815 -0.16694081 -515.8016 0 1182600 -515.8016 -515.8016 -0.2236259 0.15210503 -0.18756866 -0.63541406 -515.8016 0 1182700 -515.8016 -515.8016 -0.026587779 -0.030951915 -0.034935067 -0.013876356 -515.8016 0 1182800 -515.8016 -515.8016 -0.00013521528 0.00017441987 0.00022580632 -0.00080587202 -515.8016 0 1182900 -515.8016 -515.8016 2.2242015e-06 2.4110569e-06 2.1097441e-06 2.1518035e-06 -515.8016 0 Loop time of 0.483268 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801440461 -515.801602618 -515.801602618 Force two-norm initial, final = 0.331528 3.18942e-09 Force max component initial, final = 0.23979 1.90897e-09 Final line search alpha, max atom move = 1 1.90897e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41635 | 0.41635 | 0.41635 | 0.0 | 86.15 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 2.31 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 2.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.11 Other | | 0.04106 | | | 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: 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 = 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 : 1182900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182900 -515.8231 -515.8231 -48.446096 66.743166 -191.44622 -20.635233 -515.8231 0 1183000 -515.82335 -515.82335 -1.3922168 -1.8745667 -0.34349313 -1.9585906 -515.82335 0 1183100 -515.82335 -515.82335 -0.61149753 -0.74586513 -0.57735925 -0.5112682 -515.82335 0 1183200 -515.82335 -515.82335 0.013073395 -0.073572359 -0.3124403 0.42523284 -515.82335 0 1183287 -515.82335 -515.82335 0.00024660242 0.0072014697 0.0096783481 -0.016140011 -515.82335 0 Loop time of 0.325044 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823095496 -515.823354614 -515.823354614 Force two-norm initial, final = 0.184796 2.41939e-05 Force max component initial, final = 0.151593 1.27797e-05 Final line search alpha, max atom move = 1 1.27797e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28192 | 0.28192 | 0.28192 | 0.0 | 86.73 Neigh | 0.0055504 | 0.0055504 | 0.0055504 | 0.0 | 1.71 Comm | 0.009342 | 0.009342 | 0.009342 | 0.0 | 2.87 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.11 Other | | 0.02782 | | | 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: 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 = 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 : 1183287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183287 -515.85366 -515.85366 -291.90338 -253.35348 -293.67499 -328.68168 -515.85366 0 1183300 -515.85439 -515.85439 24.322835 -22.463472 -65.080803 160.51278 -515.85439 0 1183400 -515.8545 -515.8545 0.50215438 0.33633342 0.19201779 0.97811193 -515.8545 0 1183500 -515.8545 -515.8545 0.36294032 0.082324005 0.60516916 0.40132781 -515.8545 0 1183600 -515.8545 -515.8545 0.032973674 0.040535455 0.04229392 0.016091648 -515.8545 0 1183700 -515.8545 -515.8545 0.0033357942 0.0029920375 0.004299608 0.002715737 -515.8545 0 1183731 -515.8545 -515.8545 -2.2168793e-05 -0.00017858015 6.7427103e-05 4.4646666e-05 -515.8545 0 Loop time of 0.379734 on 1 procs for 444 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 = -515.853657286 -515.85449767 -515.85449767 Force two-norm initial, final = 0.4261 1.69904e-07 Force max component initial, final = 0.260249 1.41382e-07 Final line search alpha, max atom move = 1 1.41382e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32217 | 0.32217 | 0.32217 | 0.0 | 84.84 Neigh | 0.014048 | 0.014048 | 0.014048 | 0.0 | 3.70 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 2.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.11 Other | | 0.03174 | | | 8.36 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 = 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 : 1183731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183731 -515.89379 -515.89379 -363.8043 -258.70046 -355.34934 -477.36311 -515.89379 0 1183800 -515.89493 -515.89493 -6.8855715 3.6431644 -28.925522 4.6256434 -515.89493 0 1183900 -515.89495 -515.89495 1.0740523 0.2948903 1.0845554 1.842711 -515.89495 0 1184000 -515.89495 -515.89495 -0.2058564 -0.79610881 0.22365194 -0.045112334 -515.89495 0 1184100 -515.89495 -515.89495 0.0051541277 0.0054521412 0.040493235 -0.030482993 -515.89495 0 1184174 -515.89495 -515.89495 0.0027209134 -0.014833169 0.013707733 0.0092881765 -515.89495 0 Loop time of 0.379855 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893794985 -515.894950458 -515.894950458 Force two-norm initial, final = 0.536772 1.76613e-05 Force max component initial, final = 0.377898 1.17403e-05 Final line search alpha, max atom move = 1 1.17403e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32176 | 0.32176 | 0.32176 | 0.0 | 84.71 Neigh | 0.015011 | 0.015011 | 0.015011 | 0.0 | 3.95 Comm | 0.01125 | 0.01125 | 0.01125 | 0.0 | 2.96 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.03138 | | | 8.26 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: 19518 ave 19518 max 19518 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 : 1184174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184174 -515.93541 -515.93541 -273.60756 3.4613759 -367.40059 -456.88346 -515.93541 0 1184200 -515.93622 -515.93622 -14.772366 -21.34404 -5.7187 -17.254358 -515.93622 0 1184300 -515.93628 -515.93628 -0.92083821 0.62508585 -0.57453945 -2.813061 -515.93628 0 1184400 -515.93628 -515.93628 -0.029428457 -0.22138096 0.096908941 0.036186647 -515.93628 0 1184500 -515.93628 -515.93628 -0.016171181 0.044394883 -0.02040175 -0.072506677 -515.93628 0 1184556 -515.93628 -515.93628 -0.00020007631 0.00091204713 -0.0015880847 7.5808682e-05 -515.93628 0 Loop time of 0.332454 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.935413657 -515.936284058 -515.936284058 Force two-norm initial, final = 0.482352 1.5726e-06 Force max component initial, final = 0.361593 1.25676e-06 Final line search alpha, max atom move = 1 1.25676e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27878 | 0.27878 | 0.27878 | 0.0 | 83.85 Neigh | 0.016181 | 0.016181 | 0.016181 | 0.0 | 4.87 Comm | 0.0098951 | 0.0098951 | 0.0098951 | 0.0 | 2.98 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.10 Other | | 0.02719 | | | 8.18 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: 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 = 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 : 1184556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184556 -515.96638 -515.96638 -149.5291 232.52071 -363.2295 -317.87852 -515.96638 0 1184600 -515.96676 -515.96676 3.3436819 3.4914012 -8.0703856 14.61003 -515.96676 0 1184700 -515.96677 -515.96677 -0.018490225 0.35579513 0.058353569 -0.46961938 -515.96677 0 1184800 -515.96677 -515.96677 0.89367024 0.59112139 1.2440796 0.84580973 -515.96677 0 1184900 -515.96677 -515.96677 0.1081846 0.14789093 0.12612811 0.050534763 -515.96677 0 1184975 -515.96677 -515.96677 0.0075752222 -0.07162637 0.054094674 0.040257363 -515.96677 0 Loop time of 0.368874 on 1 procs for 419 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 = -515.966383742 -515.96677073 -515.96677073 Force two-norm initial, final = 0.432261 8.4221e-05 Force max component initial, final = 0.287419 5.66635e-05 Final line search alpha, max atom move = 1 5.66635e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30601 | 0.30601 | 0.30601 | 0.0 | 82.96 Neigh | 0.020873 | 0.020873 | 0.020873 | 0.0 | 5.66 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 3.08 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.10 Other | | 0.03017 | | | 8.18 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 = 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 : 1184975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184975 -515.97627 -515.97627 -5.9445333 378.16943 -324.67897 -71.324065 -515.97627 0 1185000 -515.97633 -515.97633 -6.8582312 -6.8122413 -3.8891944 -9.8732581 -515.97633 0 1185100 -515.97633 -515.97633 -2.6219304 -3.073159 -1.5635915 -3.2290408 -515.97633 0 1185200 -515.97633 -515.97633 0.2404939 0.080189953 -0.056269554 0.69756131 -515.97633 0 1185300 -515.97633 -515.97633 -0.065223072 0.0066333078 0.085677982 -0.28798051 -515.97633 0 1185396 -515.97633 -515.97633 0.0006832441 0.026994923 -0.050066361 0.02512117 -515.97633 0 Loop time of 0.349972 on 1 procs for 421 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 = -515.976265417 -515.97633239 -515.97633239 Force two-norm initial, final = 0.398817 5.12433e-05 Force max component initial, final = 0.299214 3.96198e-05 Final line search alpha, max atom move = 1 3.96198e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30652 | 0.30652 | 0.30652 | 0.0 | 87.58 Neigh | 0.0038185 | 0.0038185 | 0.0038185 | 0.0 | 1.09 Comm | 0.0098751 | 0.0098751 | 0.0098751 | 0.0 | 2.82 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.11 Other | | 0.02932 | | | 8.38 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 : 1185396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185396 -515.95812 -515.95812 141.00174 449.38027 -251.48077 225.10572 -515.95812 0 1185400 -515.9582 -515.9582 -122.71522 -62.388429 -319.18895 13.431706 -515.9582 0 1185500 -515.95834 -515.95834 -2.460129 -1.8562784 -12.018043 6.493934 -515.95834 0 1185600 -515.95834 -515.95834 -0.20996038 0.9180483 -1.2580051 -0.28992438 -515.95834 0 1185700 -515.95834 -515.95834 -0.00059106535 0.31965626 -0.44677171 0.12534226 -515.95834 0 1185800 -515.95834 -515.95834 0.0015033093 0.0091299832 0.00057560002 -0.0051956554 -515.95834 0 1185838 -515.95834 -515.95834 0.00049537383 0.0024179446 -0.005292591 0.0043607678 -515.95834 0 Loop time of 0.376878 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958119303 -515.958338832 -515.958338832 Force two-norm initial, final = 0.448724 5.81266e-06 Force max component initial, final = 0.355556 4.18858e-06 Final line search alpha, max atom move = 1 4.18858e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32278 | 0.32278 | 0.32278 | 0.0 | 85.65 Neigh | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.06 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 2.88 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03122 | | | 8.28 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: 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 = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185838 -515.90973 -515.90973 263.41555 459.47782 -153.04276 483.81157 -515.90973 0 1185900 -515.91071 -515.91071 -24.711257 -30.618365 -15.503764 -28.011641 -515.91071 0 1186000 -515.91072 -515.91072 0.18544497 -0.82060677 0.047406149 1.3295355 -515.91072 0 1186100 -515.91072 -515.91072 -0.28052003 -1.0108203 0.020536708 0.14872349 -515.91072 0 1186200 -515.91072 -515.91072 -0.0010728615 -0.0018312818 -0.031330832 0.029943529 -515.91072 0 1186300 -515.91072 -515.91072 0.0066601846 -0.015577388 0.0036282488 0.031929693 -515.91072 0 1186307 -515.91072 -515.91072 -0.008136425 -0.0021418827 -0.017281509 -0.0049858836 -515.91072 0 Loop time of 0.399915 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909728094 -515.91072353 -515.91072353 Force two-norm initial, final = 0.560235 1.57913e-05 Force max component initial, final = 0.382829 1.36785e-05 Final line search alpha, max atom move = 1 1.36785e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33823 | 0.33823 | 0.33823 | 0.0 | 84.57 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 4.27 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.03237 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1186307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186307 -515.83402 -515.83402 352.06912 422.28017 -54.301675 688.22887 -515.83402 0 1186400 -515.83639 -515.83639 0.13527146 -30.200375 33.172799 -2.5666101 -515.83639 0 1186500 -515.8364 -515.8364 -0.68738209 -3.9514489 -0.14251285 2.0318155 -515.8364 0 1186600 -515.8364 -515.8364 -0.016327176 -0.11970253 0.040485193 0.030235807 -515.8364 0 1186652 -515.8364 -515.8364 -0.021137314 -0.020103574 -0.02652276 -0.016785609 -515.8364 0 Loop time of 0.32336 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834021403 -515.836397136 -515.836397136 Force two-norm initial, final = 0.677872 3.44675e-05 Force max component initial, final = 0.544676 2.09978e-05 Final line search alpha, max atom move = 1 2.09978e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26085 | 0.26085 | 0.26085 | 0.0 | 80.67 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 8.05 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 3.17 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.09 Other | | 0.02587 | | | 8.00 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: 19518 ave 19518 max 19518 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 : 1186652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186652 -515.73728 -515.73728 406.45402 328.3919 17.842465 873.12771 -515.73728 0 1186700 -515.741 -515.741 -49.019514 -37.004954 -105.8393 -4.2142918 -515.741 0 1186800 -515.74118 -515.74118 -3.4581561 0.28737818 -1.6281797 -9.0336668 -515.74118 0 1186900 -515.74119 -515.74119 -3.1198607 -2.983336 -3.2263409 -3.1499051 -515.74119 0 1187000 -515.74119 -515.74119 0.1800443 0.1265183 0.36217788 0.051436719 -515.74119 0 1187041 -515.74119 -515.74119 -0.16902969 -0.089480999 -0.23462221 -0.18298587 -515.74119 0 Loop time of 0.384233 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 = -515.737276708 -515.741187295 -515.741187295 Force two-norm initial, final = 0.792265 0.000248729 Force max component initial, final = 0.691207 0.000185802 Final line search alpha, max atom move = 1 0.000185802 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29847 | 0.29847 | 0.29847 | 0.0 | 77.68 Neigh | 0.042237 | 0.042237 | 0.042237 | 0.0 | 10.99 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 3.32 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.11 Other | | 0.03027 | | | 7.88 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: 19518 ave 19518 max 19518 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 : 1187041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187041 -515.62547 -515.62547 406.54722 165.67061 45.113153 1008.8579 -515.62547 0 1187100 -515.63063 -515.63063 -111.1862 -64.04797 -117.76861 -151.74204 -515.63063 0 1187200 -515.63073 -515.63073 2.0711383 -4.5415524 14.534816 -3.7798486 -515.63073 0 1187300 -515.63074 -515.63074 0.042645761 -0.096530336 0.28171399 -0.057246371 -515.63074 0 1187400 -515.63074 -515.63074 9.753768e-05 -0.0079024089 0.0014167167 0.0067783052 -515.63074 0 1187500 -515.63074 -515.63074 4.3224909e-06 -0.0003730122 0.00010923511 0.00027674456 -515.63074 0 1187600 -515.63074 -515.63074 -1.3456117e-07 -1.7692899e-06 -6.7472557e-07 2.040332e-06 -515.63074 0 1187613 -515.63074 -515.63074 8.4713576e-07 8.440781e-07 9.172528e-07 7.8007637e-07 -515.63074 0 Loop time of 0.508429 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 = -515.625473493 -515.630739462 -515.630739462 Force two-norm initial, final = 0.87455 1.30834e-09 Force max component initial, final = 0.798924 7.26634e-10 Final line search alpha, max atom move = 1 7.26634e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41978 | 0.41978 | 0.41978 | 0.0 | 82.56 Neigh | 0.032142 | 0.032142 | 0.032142 | 0.0 | 6.32 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 3.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04032 | | | 7.93 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 = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187613 -515.50536 -515.50536 418.92074 49.722886 93.793451 1113.2459 -515.50536 0 1187700 -515.51172 -515.51172 -11.338082 -61.385482 -36.627656 63.998893 -515.51172 0 1187800 -515.51176 -515.51176 -1.5317758 -1.4734672 -3.0906836 -0.031176616 -515.51176 0 1187900 -515.51176 -515.51176 -1.8049882 -1.8134651 -1.10066 -2.5008395 -515.51176 0 1188000 -515.51176 -515.51176 0.87833126 1.1638761 0.31670853 1.1544092 -515.51176 0 1188100 -515.51176 -515.51176 -0.41333529 -0.31327611 -0.23742894 -0.68930083 -515.51176 0 1188200 -515.51176 -515.51176 -0.40056793 -0.49393969 -0.11905347 -0.58871064 -515.51176 0 1188300 -515.51176 -515.51176 -0.24422795 -0.34185745 -0.24637917 -0.14444725 -515.51176 0 1188400 -515.51176 -515.51176 0.0040600904 0.0067433213 0.0014660654 0.0039708845 -515.51176 0 1188434 -515.51176 -515.51176 0.00069647668 0.0033714093 -0.0028271185 0.0015451393 -515.51176 0 Loop time of 0.709297 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505362869 -515.511760033 -515.511760033 Force two-norm initial, final = 0.955219 4.52143e-06 Force max component initial, final = 0.881923 2.67226e-06 Final line search alpha, max atom move = 1 2.67226e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5934 | 0.5934 | 0.5934 | 0.0 | 83.66 Neigh | 0.037123 | 0.037123 | 0.037123 | 0.0 | 5.23 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 3.00 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.05663 | | | 7.98 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1188434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188434 -515.38243 -515.38243 337.34885 -171.19766 66.286636 1116.9576 -515.38243 0 1188500 -515.38856 -515.38856 -23.041744 -29.0924 -58.156722 18.123892 -515.38856 0 1188600 -515.38883 -515.38883 -0.83361971 -0.57205465 -0.91516165 -1.0136428 -515.38883 0 1188700 -515.38883 -515.38883 0.66326679 -0.73708311 0.35204254 2.3748409 -515.38883 0 1188800 -515.38884 -515.38884 1.1165639 0.47244216 2.7315395 0.14570998 -515.38884 0 1188900 -515.38884 -515.38884 0.083641687 0.18476012 0.03485575 0.03130919 -515.38884 0 1189000 -515.38884 -515.38884 0.0053547185 0.0089898529 0.0117643 -0.0046899971 -515.38884 0 1189007 -515.38884 -515.38884 -0.043541885 -0.054151979 -0.024748354 -0.051725321 -515.38884 0 Loop time of 0.497421 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382433799 -515.388835156 -515.388835156 Force two-norm initial, final = 0.964071 6.88462e-05 Force max component initial, final = 0.885236 4.2942e-05 Final line search alpha, max atom move = 1 4.2942e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41279 | 0.41279 | 0.41279 | 0.0 | 82.99 Neigh | 0.02987 | 0.02987 | 0.02987 | 0.0 | 6.00 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.04 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.03911 | | | 7.86 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: 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 = 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 : 1189007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189007 -515.25938 -515.25938 319.28179 -228.03794 64.87198 1121.0113 -515.25938 0 1189100 -515.26557 -515.26557 42.895989 -5.7790985 72.308261 62.158805 -515.26557 0 1189200 -515.26572 -515.26572 -0.083668343 3.5895576 -1.6846974 -2.1558652 -515.26572 0 1189300 -515.26573 -515.26573 1.5556243 2.2619032 0.86852348 1.5364463 -515.26573 0 1189400 -515.26573 -515.26573 0.61239901 0.5358675 0.61028164 0.6910479 -515.26573 0 1189500 -515.26573 -515.26573 0.3054238 0.4583263 0.37786481 0.08008031 -515.26573 0 1189600 -515.26573 -515.26573 0.0039840066 0.035587468 0.075236503 -0.098871952 -515.26573 0 1189620 -515.26573 -515.26573 0.013032604 0.019520848 0.018976862 0.00060010037 -515.26573 0 Loop time of 0.563731 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 = -515.25937639 -515.265728704 -515.265728704 Force two-norm initial, final = 0.971947 3.02188e-05 Force max component initial, final = 0.888795 1.54861e-05 Final line search alpha, max atom move = 1 1.54861e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4468 | 0.4468 | 0.4468 | 0.0 | 79.26 Neigh | 0.054304 | 0.054304 | 0.054304 | 0.0 | 9.63 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.04383 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1189620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189620 -515.14212 -515.14212 325.27106 -191.46287 63.098896 1104.1771 -515.14212 0 1189700 -515.14812 -515.14812 -9.8180154 -17.838814 -2.3084603 -9.3067718 -515.14812 0 1189800 -515.14817 -515.14817 -6.4437712 3.7670806 -20.239937 -2.858457 -515.14817 0 1189900 -515.14817 -515.14817 -0.0089643822 0.97577416 -0.52044867 -0.48221863 -515.14817 0 1190000 -515.14817 -515.14817 0.0039398132 0.0029066507 0.0019422599 0.0069705291 -515.14817 0 1190100 -515.14817 -515.14817 -9.7415396e-07 -4.9256827e-07 -2.0175551e-06 -4.123385e-07 -515.14817 0 1190200 -515.14817 -515.14817 -1.8501965e-07 -1.6037225e-07 -2.8379978e-07 -1.1088694e-07 -515.14817 0 1190289 -515.14817 -515.14817 6.2690481e-09 -1.0114928e-08 -7.3058007e-10 2.9652652e-08 -515.14817 0 Loop time of 0.582838 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 = -515.142121142 -515.148169315 -515.148169315 Force two-norm initial, final = 0.949142 4.65877e-11 Force max component initial, final = 0.875798 2.35176e-11 Final line search alpha, max atom move = 1 2.35176e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48341 | 0.48341 | 0.48341 | 0.0 | 82.94 Neigh | 0.034316 | 0.034316 | 0.034316 | 0.0 | 5.89 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.02 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04684 | | | 8.04 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: 19510 ave 19510 max 19510 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 : 1190289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190289 -515.03605 -515.03605 359.87506 -92.785618 93.055191 1079.3556 -515.03605 0 1190300 -515.04015 -515.04015 62.585592 49.613645 53.556292 84.586839 -515.04015 0 1190400 -515.04171 -515.04171 -7.0947075 -25.439865 17.564432 -13.40869 -515.04171 0 1190500 -515.04175 -515.04175 0.90659863 0.82530383 1.8724061 0.022085973 -515.04175 0 1190600 -515.04175 -515.04175 0.70625469 0.60631537 0.924764 0.58768471 -515.04175 0 1190700 -515.04175 -515.04175 0.051315247 0.12462576 0.061344961 -0.032024978 -515.04175 0 1190789 -515.04175 -515.04175 -0.00023254668 -2.113533e-05 -0.00017248821 -0.00050401649 -515.04175 0 Loop time of 0.450829 on 1 procs for 500 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036050282 -515.041747493 -515.041747493 Force two-norm initial, final = 0.915869 5.14302e-07 Force max component initial, final = 0.856471 3.99922e-07 Final line search alpha, max atom move = 1 3.99922e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36736 | 0.36736 | 0.36736 | 0.0 | 81.49 Neigh | 0.033503 | 0.033503 | 0.033503 | 0.0 | 7.43 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 3.09 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03552 | | | 7.88 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: 19510 ave 19510 max 19510 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 : 1190789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190789 -514.94692 -514.94692 426.04642 80.166585 138.40626 1059.5664 -514.94692 0 1190800 -514.95066 -514.95066 266.38017 321.98061 231.81694 245.34295 -514.95066 0 1190900 -514.95228 -514.95228 -7.3705692 -50.46554 17.141573 11.212259 -514.95228 0 1191000 -514.95233 -514.95233 -0.13318773 -0.30038521 -0.16088833 0.061710341 -514.95233 0 1191100 -514.95233 -514.95233 -0.15938287 0.17233988 -0.28420976 -0.36627873 -514.95233 0 1191200 -514.95233 -514.95233 0.014849208 0.1599497 -0.057730191 -0.057671889 -514.95233 0 1191300 -514.95233 -514.95233 0.019563118 -0.0015336324 -0.00068812567 0.060911111 -514.95233 0 1191384 -514.95233 -514.95233 0.00022602551 0.00026901935 0.00016050356 0.00024855361 -514.95233 0 Loop time of 0.547975 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 = -514.946917308 -514.952330497 -514.952330497 Force two-norm initial, final = 0.896491 3.39071e-07 Force max component initial, final = 0.841163 2.13687e-07 Final line search alpha, max atom move = 1 2.13687e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44423 | 0.44423 | 0.44423 | 0.0 | 81.07 Neigh | 0.042176 | 0.042176 | 0.042176 | 0.0 | 7.70 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.14 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.04369 | | | 7.97 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 = 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 : 1191384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191384 -514.8805 -514.8805 497.67586 296.24217 161.4015 1035.3839 -514.8805 0 1191400 -514.88441 -514.88441 138.28916 339.57969 -71.162935 146.45074 -514.88441 0 1191500 -514.88555 -514.88555 -19.509484 -31.63132 -17.874648 -9.0224832 -514.88555 0 1191600 -514.88557 -514.88557 2.0567746 1.0550473 4.045516 1.0697604 -514.88557 0 1191700 -514.88557 -514.88557 0.33757724 -0.036978087 0.16930502 0.88040478 -514.88557 0 1191800 -514.88557 -514.88557 0.006506168 0.036334009 0.01916591 -0.035981415 -514.88557 0 1191900 -514.88557 -514.88557 8.862411e-05 -0.00043083158 2.1860849e-05 0.00067484306 -514.88557 0 1192000 -514.88557 -514.88557 -3.8613294e-08 1.4313822e-07 1.9075368e-07 -4.4973179e-07 -514.88557 0 1192023 -514.88557 -514.88557 -9.6929252e-07 -1.18638e-06 -1.2210551e-06 -5.0044242e-07 -514.88557 0 Loop time of 0.58564 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.880503112 -514.885571763 -514.885571763 Force two-norm initial, final = 0.901365 1.4406e-09 Force max component initial, final = 0.822412 9.7049e-10 Final line search alpha, max atom move = 1 9.7049e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48254 | 0.48254 | 0.48254 | 0.0 | 82.40 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 6.22 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 3.07 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.04795 | | | 8.19 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: 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 : 1192023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192023 -514.83975 -514.83975 462.89024 332.41099 132.61092 923.6488 -514.83975 0 1192100 -514.84343 -514.84343 -75.315775 -144.38304 32.609551 -114.17384 -514.84343 0 1192200 -514.84351 -514.84351 -2.5451839 -2.8313777 0.64760869 -5.4517826 -514.84351 0 1192300 -514.84351 -514.84351 -1.0212701 -0.63735038 -2.5511653 0.12470526 -514.84351 0 1192400 -514.84351 -514.84351 0.36537947 1.0538812 -0.14226781 0.18452502 -514.84351 0 1192500 -514.84351 -514.84351 0.12688296 0.17843263 -0.04445255 0.24666882 -514.84351 0 1192600 -514.84351 -514.84351 0.29098285 0.03966441 0.44968063 0.38360351 -514.84351 0 1192700 -514.84351 -514.84351 0.45000817 0.12959644 0.51519853 0.70522952 -514.84351 0 1192800 -514.84351 -514.84351 -0.00080974436 0.00053169901 -0.0039179005 0.00095696845 -514.84351 0 1192809 -514.84351 -514.84351 0.093956466 0.10361074 0.064496468 0.11376219 -514.84351 0 Loop time of 0.714829 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.839754095 -514.843512717 -514.843512717 Force two-norm initial, final = 0.812874 0.000132796 Force max component initial, final = 0.734112 9.04228e-05 Final line search alpha, max atom move = 1 9.04228e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59693 | 0.59693 | 0.59693 | 0.0 | 83.51 Neigh | 0.036032 | 0.036032 | 0.036032 | 0.0 | 5.04 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 3.03 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.0593 | | | 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: 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 = 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 : 1192809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192809 -514.81761 -514.81761 244.72543 35.440089 51.664439 647.07177 -514.81761 0 1192900 -514.81918 -514.81918 1.0985535 29.865504 -3.5784883 -22.991355 -514.81918 0 1193000 -514.81919 -514.81919 -3.8614112 -6.538529 2.4105785 -7.4562831 -514.81919 0 1193100 -514.81919 -514.81919 -0.76738622 -1.6871882 0.10497994 -0.71995036 -514.81919 0 1193200 -514.8192 -514.8192 -0.0059654866 -0.0037346052 -0.024013868 0.0098520135 -514.8192 0 1193283 -514.8192 -514.8192 0.0058102373 0.0045982774 0.0077366978 0.0050957367 -514.8192 0 Loop time of 0.433349 on 1 procs for 474 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 = -514.817606741 -514.819195071 -514.819195071 Force two-norm initial, final = 0.531217 1.00207e-05 Force max component initial, final = 0.514576 6.1546e-06 Final line search alpha, max atom move = 1 6.1546e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36171 | 0.36171 | 0.36171 | 0.0 | 83.47 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 5.01 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 3.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.11 Other | | 0.03628 | | | 8.37 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: 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 : 1193283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193283 -514.80597 -514.80597 132.55195 0.045690441 4.2385883 393.37157 -514.80597 0 1193300 -514.80634 -514.80634 -30.456365 51.84688 -34.824955 -108.39102 -514.80634 0 1193400 -514.80649 -514.80649 -8.0451447 -6.5666647 -5.7485646 -11.820205 -514.80649 0 1193500 -514.80649 -514.80649 0.57740623 0.72678731 1.4593133 -0.45388195 -514.80649 0 1193600 -514.80649 -514.80649 0.22164611 -0.11277305 -0.059356132 0.83706752 -514.80649 0 1193700 -514.80649 -514.80649 0.039667843 -0.66442795 0.48113124 0.30230024 -514.80649 0 1193800 -514.80649 -514.80649 0.001652824 0.00094327554 -0.00095761464 0.0049728112 -514.80649 0 1193878 -514.80649 -514.80649 -0.00018629586 -0.00016624627 -0.00019278862 -0.00019985269 -514.80649 0 Loop time of 0.566215 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.805973904 -514.806489542 -514.806489542 Force two-norm initial, final = 0.320062 3.04378e-07 Force max component initial, final = 0.312924 1.58976e-07 Final line search alpha, max atom move = 1 1.58976e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47544 | 0.47544 | 0.47544 | 0.0 | 83.97 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 4.24 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.01 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.04903 | | | 8.66 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 = 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 : 1193878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193878 -514.80373 -514.80373 33.113133 11.095642 -6.6833995 94.927156 -514.80373 0 1193900 -514.80376 -514.80376 -3.5067727 -3.9858464 -6.8260977 0.29162598 -514.80376 0 1194000 -514.80376 -514.80376 0.9935883 1.1836792 1.7801337 0.016951984 -514.80376 0 1194100 -514.80376 -514.80376 1.2766173 1.9433327 0.068307563 1.8182118 -514.80376 0 1194200 -514.80376 -514.80376 0.25572628 -0.63570146 0.74125923 0.66162106 -514.80376 0 1194300 -514.80376 -514.80376 -0.011062771 -0.0088589174 -0.013996581 -0.010332815 -514.80376 0 1194331 -514.80376 -514.80376 0.0055013388 0.0079721517 0.0049390415 0.003592823 -514.80376 0 Loop time of 0.421468 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.803734937 -514.803764464 -514.803764464 Force two-norm initial, final = 0.0780397 9.66388e-06 Force max component initial, final = 0.0755269 6.34313e-06 Final line search alpha, max atom move = 1 6.34313e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3664 | 0.3664 | 0.3664 | 0.0 | 86.93 Neigh | 0.0038273 | 0.0038273 | 0.0038273 | 0.0 | 0.91 Comm | 0.012179 | 0.012179 | 0.012179 | 0.0 | 2.89 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.11 Other | | 0.03853 | | | 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: 19518 ave 19518 max 19518 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 : 1194331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194331 -514.81016 -514.81016 -71.050847 15.631797 -16.873714 -211.91062 -514.81016 0 1194400 -514.81028 -514.81028 0.61214124 3.1836455 0.45588445 -1.8031062 -514.81028 0 1194500 -514.81029 -514.81029 -0.24312028 -0.07488875 -0.39014436 -0.26432774 -514.81029 0 1194600 -514.81029 -514.81029 -0.28739368 -0.10631605 -0.31944402 -0.43642096 -514.81029 0 1194653 -514.81029 -514.81029 -0.062025965 -0.032093445 -0.062039668 -0.091944782 -514.81029 0 Loop time of 0.316645 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.810157757 -514.810287012 -514.810287012 Force two-norm initial, final = 0.172799 9.78312e-05 Force max component initial, final = 0.168609 7.31583e-05 Final line search alpha, max atom move = 1 7.31583e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 84.27 Neigh | 0.011458 | 0.011458 | 0.011458 | 0.0 | 3.62 Comm | 0.0095956 | 0.0095956 | 0.0095956 | 0.0 | 3.03 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.11 Other | | 0.02837 | | | 8.96 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 = 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 : 1194653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194653 -514.82542 -514.82542 -161.02511 21.082732 -32.171721 -471.98633 -514.82542 0 1194700 -514.82607 -514.82607 1.3686835 -12.649081 11.558437 5.1966946 -514.82607 0 1194800 -514.82614 -514.82614 -7.3346854 -14.430644 -2.4921504 -5.0812622 -514.82614 0 1194900 -514.82614 -514.82614 -0.070815429 -0.14651761 -0.041050444 -0.024878237 -514.82614 0 1195000 -514.82614 -514.82614 -0.055563949 -0.077646862 -0.039841318 -0.049203666 -514.82614 0 1195057 -514.82614 -514.82614 0.00070164061 -0.0040003377 -0.0054697065 0.011574966 -514.82614 0 Loop time of 0.377631 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.8254184 -514.826139848 -514.826139848 Force two-norm initial, final = 0.385082 1.09076e-05 Force max component initial, final = 0.37551 9.20935e-06 Final line search alpha, max atom move = 1 9.20935e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30324 | 0.30324 | 0.30324 | 0.0 | 80.30 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 8.23 Comm | 0.012133 | 0.012133 | 0.012133 | 0.0 | 3.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.13 Other | | 0.03064 | | | 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: 19518 ave 19518 max 19518 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 : 1195057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195057 -514.85105 -514.85105 -298.73704 -72.025179 -87.043169 -737.14277 -514.85105 0 1195100 -514.85289 -514.85289 -40.871377 -148.37547 -13.954996 39.716333 -514.85289 0 1195200 -514.85314 -514.85314 -7.9049441 -35.910043 2.7898257 9.4053845 -514.85314 0 1195300 -514.85315 -514.85315 3.718493 4.0140944 0.083731388 7.0576533 -514.85315 0 1195400 -514.85315 -514.85315 -1.1228025 -2.4309115 2.364526 -3.302022 -514.85315 0 1195500 -514.85315 -514.85315 -0.14662551 -0.31951992 -0.094802271 -0.025554323 -514.85315 0 1195600 -514.85315 -514.85315 -0.013646145 0.0029183456 -0.019234991 -0.024621788 -514.85315 0 1195700 -514.85315 -514.85315 -0.00021078742 -5.0268805e-06 -9.7691414e-05 -0.00052964397 -514.85315 0 1195740 -514.85315 -514.85315 -5.4831698e-05 -0.00012781081 -0.00046562118 0.0004289369 -514.85315 0 Loop time of 0.642158 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.851053476 -514.853150567 -514.853150567 Force two-norm initial, final = 0.608469 6.90629e-07 Force max component initial, final = 0.586349 3.70227e-07 Final line search alpha, max atom move = 1 3.70227e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52887 | 0.52887 | 0.52887 | 0.0 | 82.36 Neigh | 0.037721 | 0.037721 | 0.037721 | 0.0 | 5.87 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05478 | | | 8.53 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 = 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 : 1195740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195740 -514.89473 -514.89473 -533.50351 -367.80897 -165.27681 -1067.4248 -514.89473 0 1195800 -514.89925 -514.89925 -5.7138902 -78.434292 58.459502 2.8331197 -514.89925 0 1195900 -514.89974 -514.89974 4.2464557 -14.03991 24.761778 2.0174995 -514.89974 0 1196000 -514.89975 -514.89975 -0.5056509 0.070205122 -0.086404436 -1.5007534 -514.89975 0 1196100 -514.89975 -514.89975 -0.94643533 -0.98509162 -0.84047704 -1.0137373 -514.89975 0 1196158 -514.89975 -514.89975 -0.062261937 -0.1064628 -0.089835667 0.0095126612 -514.89975 0 Loop time of 0.407602 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894734139 -514.899751742 -514.899751742 Force two-norm initial, final = 0.93199 0.000124894 Force max component initial, final = 0.848733 8.45997e-05 Final line search alpha, max atom move = 1 8.45997e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31584 | 0.31584 | 0.31584 | 0.0 | 77.49 Neigh | 0.045216 | 0.045216 | 0.045216 | 0.0 | 11.09 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.34 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.10 Other | | 0.03247 | | | 7.97 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: 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 = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196158 -514.96521 -514.96521 -580.69641 -303.7861 -194.97817 -1243.325 -514.96521 0 1196200 -514.971 -514.971 -95.653387 -303.50279 185.81532 -169.27269 -514.971 0 1196300 -514.97188 -514.97188 6.5127576 11.386563 13.287068 -5.1353584 -514.97188 0 1196400 -514.97192 -514.97192 1.3086752 1.2378641 1.3824039 1.3057576 -514.97192 0 1196500 -514.97192 -514.97192 0.39917094 0.11318578 0.40227631 0.68205073 -514.97192 0 1196588 -514.97192 -514.97192 0.003598698 0.002809965 0.0033709477 0.0046151814 -514.97192 0 Loop time of 0.391843 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965213074 -514.971918399 -514.971918399 Force two-norm initial, final = 1.06175 7.10708e-06 Force max component initial, final = 0.987929 3.66698e-06 Final line search alpha, max atom move = 1 3.66698e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31173 | 0.31173 | 0.31173 | 0.0 | 79.56 Neigh | 0.036505 | 0.036505 | 0.036505 | 0.0 | 9.32 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 3.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.03057 | | | 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: 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 = 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 : 1196588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196588 -515.05933 -515.05933 -528.88934 -97.892023 -169.61329 -1319.1627 -515.05933 0 1196600 -515.06406 -515.06406 -72.659608 -85.122215 -91.01307 -41.843538 -515.06406 0 1196700 -515.06642 -515.06642 -5.5293138 -7.4559734 -7.924517 -1.207451 -515.06642 0 1196800 -515.06646 -515.06646 1.1124517 5.3796975 0.039728893 -2.0820712 -515.06646 0 1196900 -515.06646 -515.06646 4.8756843 6.2021971 8.5038035 -0.078947548 -515.06646 0 1197000 -515.06646 -515.06646 -0.077567321 -0.13146319 0.0075294745 -0.10876825 -515.06646 0 1197100 -515.06646 -515.06646 -3.7519187e-05 0.0002158102 -9.7823447e-05 -0.00023054431 -515.06646 0 1197186 -515.06646 -515.06646 -0.00024801325 -0.00012403221 -0.00046059463 -0.00015941293 -515.06646 0 Loop time of 0.524195 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.059334881 -515.066462843 -515.066462843 Force two-norm initial, final = 1.09892 4.05237e-07 Force max component initial, final = 1.04744 3.65517e-07 Final line search alpha, max atom move = 1 3.65517e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 82.40 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 6.45 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.07 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.10 Other | | 0.04173 | | | 7.96 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: 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 = 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 : 1197186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197186 -515.17004 -515.17004 -480.16872 53.496064 -121.33454 -1372.6677 -515.17004 0 1197200 -515.17579 -515.17579 -347.66066 129.56447 2.7862635 -1175.3327 -515.17579 0 1197300 -515.17738 -515.17738 -10.95511 -22.833813 -23.465125 13.433608 -515.17738 0 1197400 -515.17744 -515.17744 -2.5074969 -1.2269714 -8.5861763 2.2906569 -515.17744 0 1197500 -515.17744 -515.17744 -0.66466567 -0.64923298 -0.11443837 -1.2303257 -515.17744 0 1197600 -515.17744 -515.17744 -0.13421573 -0.38363025 -0.18521838 0.16620142 -515.17744 0 1197700 -515.17744 -515.17744 0.11377934 0.031785574 0.25400136 0.055551073 -515.17744 0 1197800 -515.17744 -515.17744 0.016220257 -0.0024005919 -0.084769497 0.13583086 -515.17744 0 1197808 -515.17744 -515.17744 0.0069698076 -0.044626157 0.047106246 0.018429334 -515.17744 0 Loop time of 0.553142 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170041873 -515.177441387 -515.177441387 Force two-norm initial, final = 1.14007 6.36638e-05 Force max component initial, final = 1.08925 3.73626e-05 Final line search alpha, max atom move = 1 3.73626e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4468 | 0.4468 | 0.4468 | 0.0 | 80.77 Neigh | 0.044313 | 0.044313 | 0.044313 | 0.0 | 8.01 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 3.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.0437 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197808 -515.29108 -515.29108 -461.20463 129.54235 -94.69552 -1418.4607 -515.29108 0 1197900 -515.2987 -515.2987 -17.892013 0.64227821 -38.71121 -15.607107 -515.2987 0 1198000 -515.29883 -515.29883 2.5310004 1.5142346 4.9926053 1.0861613 -515.29883 0 1198100 -515.29883 -515.29883 -0.78197407 -0.30877298 -0.90591989 -1.1312293 -515.29883 0 1198200 -515.29883 -515.29883 0.018066144 0.019447905 0.019058695 0.015691831 -515.29883 0 1198300 -515.29883 -515.29883 -7.1725502e-05 -4.1841548e-05 -9.6255088e-05 -7.7079869e-05 -515.29883 0 1198400 -515.29883 -515.29883 -3.5910592e-06 -4.1340328e-06 -1.3408697e-05 6.7695525e-06 -515.29883 0 1198500 -515.29883 -515.29883 -7.8649587e-08 -1.1971985e-07 -1.8524978e-07 6.9020876e-08 -515.29883 0 1198543 -515.29883 -515.29883 5.4268157e-09 -1.6231779e-08 -2.5893001e-08 5.8405227e-08 -515.29883 0 Loop time of 0.624463 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291082564 -515.29882985 -515.29882985 Force two-norm initial, final = 1.18285 1.11884e-10 Force max component initial, final = 1.12499 4.63264e-11 Final line search alpha, max atom move = 1 4.63264e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52414 | 0.52414 | 0.52414 | 0.0 | 83.93 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 4.52 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.11 Other | | 0.05237 | | | 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 = 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 : 1198543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198543 -515.4167 -515.4167 -466.17055 144.88012 -95.346008 -1448.0458 -515.4167 0 1198600 -515.42456 -515.42456 46.900218 43.694177 197.63698 -100.63051 -515.42456 0 1198700 -515.42478 -515.42478 -1.784432 -9.0024637 -0.26546487 3.9146325 -515.42478 0 1198800 -515.42478 -515.42478 1.5408433 -3.0146769 -0.30348126 7.9406882 -515.42478 0 1198900 -515.42478 -515.42478 -0.0026782963 0.0072082153 0.012984987 -0.028228091 -515.42478 0 1198951 -515.42478 -515.42478 0.0017956136 0.013199318 -0.0074829961 -0.00032948147 -515.42478 0 Loop time of 0.356287 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416698142 -515.424784719 -515.424784719 Force two-norm initial, final = 1.21054 2.16417e-05 Force max component initial, final = 1.14789 1.04561e-05 Final line search alpha, max atom move = 1 1.04561e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28798 | 0.28798 | 0.28798 | 0.0 | 80.83 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 7.87 Comm | 0.011359 | 0.011359 | 0.011359 | 0.0 | 3.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.10 Other | | 0.02847 | | | 7.99 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: 19494 ave 19494 max 19494 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 : 1198951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198951 -515.54261 -515.54261 -603.32368 -18.6049 -107.1733 -1684.1928 -515.54261 0 1199000 -515.5526 -515.5526 28.692385 3.3417352 226.55927 -143.82385 -515.5526 0 1199100 -515.55314 -515.55314 -5.7121249 -40.137391 -16.740152 39.741168 -515.55314 0 1199200 -515.55315 -515.55315 -1.6331725 -3.058033 1.5235906 -3.365075 -515.55315 0 1199300 -515.55315 -515.55315 -2.1325394 -4.5912051 -0.51203956 -1.2943735 -515.55315 0 1199400 -515.55315 -515.55315 -0.74697807 -0.039896465 -1.3856547 -0.81538301 -515.55315 0 1199500 -515.55315 -515.55315 -0.25033101 -0.29642151 -0.14915189 -0.30541963 -515.55315 0 1199600 -515.55315 -515.55315 -0.16449057 -0.080514674 -0.17317787 -0.23977916 -515.55315 0 1199700 -515.55315 -515.55315 -0.071791074 0.15714232 -0.21925757 -0.15325797 -515.55315 0 1199791 -515.55315 -515.55315 0.011454828 0.0053193409 0.018774734 0.010270409 -515.55315 0 Loop time of 0.715622 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542605737 -515.553152525 -515.553152525 Force two-norm initial, final = 1.39158 1.92373e-05 Force max component initial, final = 1.33445 1.48674e-05 Final line search alpha, max atom move = 1 1.48674e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59809 | 0.59809 | 0.59809 | 0.0 | 83.58 Neigh | 0.035475 | 0.035475 | 0.035475 | 0.0 | 4.96 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 3.09 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.05903 | | | 8.25 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: 19510 ave 19510 max 19510 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 = 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 : 1199791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199791 -515.67479 -515.67479 -765.46256 -264.20003 -112.11584 -1920.0718 -515.67479 0 1199800 -515.68248 -515.68248 -957.47786 -1496.1881 -271.72993 -1104.5155 -515.68248 0 1199900 -515.68697 -515.68697 -17.822099 -21.356624 -8.943738 -23.165935 -515.68697 0 1200000 -515.68703 -515.68703 4.3271954 4.5699846 4.6177803 3.7938213 -515.68703 0 1200100 -515.68703 -515.68703 -0.066720035 0.1947544 -0.20528384 -0.18963066 -515.68703 0 1200200 -515.68703 -515.68703 0.028218995 0.030807239 0.02272941 0.031120336 -515.68703 0 1200291 -515.68703 -515.68703 -5.8381599e-06 -9.0942079e-08 8.7648775e-06 -2.6188415e-05 -515.68703 0 Loop time of 0.445431 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674789995 -515.687030489 -515.687030489 Force two-norm initial, final = 1.59058 2.25491e-08 Force max component initial, final = 1.52038 2.07391e-08 Final line search alpha, max atom move = 1 2.07391e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35918 | 0.35918 | 0.35918 | 0.0 | 80.64 Neigh | 0.035136 | 0.035136 | 0.035136 | 0.0 | 7.89 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.03612 | | | 8.11 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 = 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 : 1200291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200291 -515.80818 -515.80818 -729.50064 -371.54594 -60.606546 -1756.3494 -515.80818 0 1200300 -515.81426 -515.81426 -975.38976 -904.20233 -580.36863 -1441.5983 -515.81426 0 1200400 -515.81736 -515.81736 -29.783437 -56.885713 12.173229 -44.637826 -515.81736 0 1200500 -515.81742 -515.81742 -1.9159833 -4.7793151 -1.589018 0.62038322 -515.81742 0 1200600 -515.81743 -515.81743 2.7317587 -2.7210723 4.1009995 6.8153488 -515.81743 0 1200700 -515.81743 -515.81743 0.31293522 0.32221135 0.34883186 0.26776244 -515.81743 0 1200800 -515.81743 -515.81743 0.034489089 0.015613204 0.051255224 0.036598838 -515.81743 0 1200900 -515.81743 -515.81743 0.00011137939 0.00014447345 0.00020737291 -1.7708202e-05 -515.81743 0 1201000 -515.81743 -515.81743 1.6948771e-07 -1.1528167e-05 -1.3137431e-05 2.5174061e-05 -515.81743 0 1201006 -515.81743 -515.81743 0.00014870805 0.00014060724 0.00014227508 0.00016324183 -515.81743 0 Loop time of 0.647365 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.808175598 -515.817426382 -515.817426382 Force two-norm initial, final = 1.47157 2.11239e-07 Force max component initial, final = 1.38976 1.29182e-07 Final line search alpha, max atom move = 1 1.29182e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52431 | 0.52431 | 0.52431 | 0.0 | 80.99 Neigh | 0.047926 | 0.047926 | 0.047926 | 0.0 | 7.40 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 3.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.12 Other | | 0.05341 | | | 8.25 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 = 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 : 1201006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201006 -515.92595 -515.92595 -624.806 -480.02888 15.469865 -1409.859 -515.92595 0 1201100 -515.93177 -515.93177 -79.094788 -47.614774 -186.35212 -3.3174728 -515.93177 0 1201200 -515.93191 -515.93191 -0.69048276 2.2280901 0.22143226 -4.5209706 -515.93191 0 1201300 -515.93191 -515.93191 2.5799326 1.0500905 3.4021263 3.2875811 -515.93191 0 1201400 -515.93191 -515.93191 -0.0010189082 -0.40575774 -0.27450535 0.67720637 -515.93191 0 1201499 -515.93191 -515.93191 0.030125349 -0.017811915 0.075208517 0.032979443 -515.93191 0 Loop time of 0.480904 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.925946754 -515.931913053 -515.931913053 Force two-norm initial, final = 1.22174 8.36603e-05 Force max component initial, final = 1.11496 5.94466e-05 Final line search alpha, max atom move = 1 5.94466e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37321 | 0.37321 | 0.37321 | 0.0 | 77.61 Neigh | 0.051977 | 0.051977 | 0.051977 | 0.0 | 10.81 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.03882 | | | 8.07 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: 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 = 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 : 1201499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201499 -516.01588 -516.01588 -450.69476 -512.5013 153.5919 -993.17489 -516.01588 0 1201500 -516.01603 -516.01603 205.80276 143.71811 444.68457 29.005587 -516.01603 0 1201600 -516.01881 -516.01881 19.431374 38.65905 37.526767 -17.891695 -516.01881 0 1201700 -516.01882 -516.01882 -1.0335233 -1.0298819 -0.02854239 -2.0421454 -516.01882 0 1201800 -516.01882 -516.01882 0.14998189 0.21370099 0.13337686 0.10286782 -516.01882 0 1201879 -516.01882 -516.01882 -6.0697514e-05 -0.0018986127 0.0013310501 0.00038547002 -516.01882 0 Loop time of 0.360174 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.015879682 -516.018820314 -516.018820314 Force two-norm initial, final = 0.9227 2.92228e-06 Force max component initial, final = 0.785093 1.50057e-06 Final line search alpha, max atom move = 1 1.50057e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28853 | 0.28853 | 0.28853 | 0.0 | 80.11 Neigh | 0.02937 | 0.02937 | 0.02937 | 0.0 | 8.15 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 3.29 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.10 Other | | 0.02998 | | | 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: 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 = 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 : 1201879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201879 -516.069 -516.069 -265.49223 -528.2965 296.83863 -565.01883 -516.069 0 1201900 -516.06987 -516.06987 5.3313967 -2.0306728 -0.35530242 18.380165 -516.06987 0 1202000 -516.06998 -516.06998 -1.418569 7.4619225 4.539848 -16.257478 -516.06998 0 1202100 -516.06999 -516.06999 0.13986215 0.33226747 0.53599105 -0.44867208 -516.06999 0 1202200 -516.06999 -516.06999 -0.1095888 -0.90124182 1.5863295 -1.013854 -516.06999 0 1202300 -516.06999 -516.06999 -0.0073987608 -0.085430211 0.077380159 -0.014146231 -516.06999 0 1202400 -516.06999 -516.06999 -0.0031131595 0.011603555 -0.012547668 -0.0083953651 -516.06999 0 1202412 -516.06999 -516.06999 -0.017875341 -0.0022617511 -0.01055271 -0.040811561 -516.06999 0 Loop time of 0.51171 on 1 procs for 533 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 = -516.069002568 -516.06998754 -516.06998754 Force two-norm initial, final = 0.668955 4.47434e-05 Force max component initial, final = 0.446513 3.22524e-05 Final line search alpha, max atom move = 1 3.22524e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 85.46 Neigh | 0.020587 | 0.020587 | 0.020587 | 0.0 | 4.02 Comm | 0.014133 | 0.014133 | 0.014133 | 0.0 | 2.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.03908 | | | 7.64 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: 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 = 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 : 1202412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202412 -516.08332 -516.08332 -98.721 -535.18215 405.27792 -166.25877 -516.08332 0 1202500 -516.08349 -516.08349 -5.4934712 3.6111576 -5.4888061 -14.602765 -516.08349 0 1202600 -516.08349 -516.08349 -0.20757852 -0.00065183425 -0.85234562 0.23026188 -516.08349 0 1202700 -516.08349 -516.08349 -0.21324984 -0.52429497 -0.27571796 0.1602634 -516.08349 0 1202800 -516.08349 -516.08349 -0.033275122 -0.028390274 -0.026768868 -0.044666223 -516.08349 0 1202900 -516.08349 -516.08349 -0.00078290994 -0.00069634645 -0.0006583334 -0.00099404996 -516.08349 0 1203000 -516.08349 -516.08349 -1.2541728e-05 -1.4377872e-05 -1.2107333e-05 -1.1139978e-05 -516.08349 0 1203019 -516.08349 -516.08349 5.5671254e-06 3.5633006e-06 8.1647505e-06 4.973325e-06 -516.08349 0 Loop time of 0.54927 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 = -516.08332267 -516.083486604 -516.083486604 Force two-norm initial, final = 0.547908 1.00492e-08 Force max component initial, final = 0.422868 6.44944e-09 Final line search alpha, max atom move = 1 6.44944e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47326 | 0.47326 | 0.47326 | 0.0 | 86.16 Neigh | 0.010355 | 0.010355 | 0.010355 | 0.0 | 1.89 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.04884 | | | 8.89 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 = 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 : 1203019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203019 -516.06326 -516.06326 53.151743 -495.41302 472.0938 182.77445 -516.06326 0 1203100 -516.06345 -516.06345 -4.5914023 5.455313 -8.087056 -11.142464 -516.06345 0 1203200 -516.06345 -516.06345 1.1424406 1.5831415 1.5640258 0.28015459 -516.06345 0 1203300 -516.06345 -516.06345 -0.017457333 0.18875959 -0.47631977 0.23518818 -516.06345 0 1203400 -516.06345 -516.06345 0.080014771 -0.034291512 -0.057682177 0.332018 -516.06345 0 1203500 -516.06345 -516.06345 -0.0076055441 -0.0079499444 -0.0064888571 -0.0083778307 -516.06345 0 1203531 -516.06345 -516.06345 -0.0008253975 -0.00071182784 -0.00090745464 -0.00085691 -516.06345 0 Loop time of 0.438069 on 1 procs for 512 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 = -516.06326329 -516.063454565 -516.063454565 Force two-norm initial, final = 0.561556 1.19646e-06 Force max component initial, final = 0.391423 7.16835e-07 Final line search alpha, max atom move = 1 7.16835e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37025 | 0.37025 | 0.37025 | 0.0 | 84.52 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 4.02 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 2.98 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.03657 | | | 8.35 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 = 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 : 1203531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203531 -516.09515 -516.09515 -127.68016 -37.599041 -27.055692 -318.38576 -516.09515 0 1203600 -516.09545 -516.09545 -6.1538315 -4.8619612 -16.778525 3.178992 -516.09545 0 1203700 -516.09545 -516.09545 0.18994699 -0.28876476 0.24597234 0.61263338 -516.09545 0 1203800 -516.09545 -516.09545 0.35480539 -0.052078132 1.0397443 0.076750011 -516.09545 0 1203900 -516.09545 -516.09545 0.024060562 -0.012723045 -0.042647204 0.12755194 -516.09545 0 1204000 -516.09545 -516.09545 -0.00016435477 -0.00032157487 0.00048802409 -0.00065951352 -516.09545 0 1204019 -516.09545 -516.09545 0.0027611231 0.0019319461 0.0040266485 0.0023247748 -516.09545 0 Loop time of 0.410923 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.095154926 -516.095451468 -516.095451468 Force two-norm initial, final = 0.266213 4.43212e-06 Force max component initial, final = 0.251563 3.18123e-06 Final line search alpha, max atom move = 1 3.18123e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34763 | 0.34763 | 0.34763 | 0.0 | 84.60 Neigh | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.96 Comm | 0.012332 | 0.012332 | 0.012332 | 0.0 | 3.00 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.03415 | | | 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 = 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 : 1204019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204019 -516.05409 -516.05409 194.93634 -383.37213 536.17083 432.01031 -516.05409 0 1204100 -516.05469 -516.05469 -5.3313684 -17.485852 1.4979882 -0.0062416499 -516.05469 0 1204200 -516.0547 -516.0547 -1.6421882 -0.712729 -2.1072453 -2.1065903 -516.0547 0 1204300 -516.0547 -516.0547 0.27141622 -0.018843993 0.93417376 -0.10108112 -516.0547 0 1204400 -516.0547 -516.0547 -0.047840965 0.15871336 -0.16351276 -0.13872349 -516.0547 0 1204500 -516.0547 -516.0547 -0.027146597 -0.034320778 -0.010842264 -0.036276747 -516.0547 0 1204556 -516.0547 -516.0547 -0.00032126241 -0.0010403969 -0.0026001619 0.0026767716 -516.0547 0 Loop time of 0.461747 on 1 procs for 537 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 = -516.054090007 -516.054699666 -516.054699666 Force two-norm initial, final = 0.631725 3.10037e-06 Force max component initial, final = 0.423607 2.11477e-06 Final line search alpha, max atom move = 1 2.11477e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38473 | 0.38473 | 0.38473 | 0.0 | 83.32 Neigh | 0.02417 | 0.02417 | 0.02417 | 0.0 | 5.23 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 3.10 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03797 | | | 8.22 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 = 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 : 1204556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204556 -515.99862 -515.99862 353.39358 -140.65652 533.08345 667.75382 -515.99862 0 1204600 -515.99985 -515.99985 24.664929 20.399709 27.476272 26.118806 -515.99985 0 1204700 -515.99991 -515.99991 2.6673786 -0.54486189 0.37072243 8.1762754 -515.99991 0 1204800 -515.99991 -515.99991 -0.0013569223 0.60202428 -0.1537113 -0.45238375 -515.99991 0 1204900 -515.99991 -515.99991 0.17805506 0.18590668 0.26309404 0.085164449 -515.99991 0 1204977 -515.99991 -515.99991 0.014911678 -0.067296022 0.012796331 0.099234725 -515.99991 0 Loop time of 0.375286 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998615903 -515.99991299 -515.99991299 Force two-norm initial, final = 0.703001 0.000100534 Force max component initial, final = 0.527625 7.84116e-05 Final line search alpha, max atom move = 1 7.84116e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30389 | 0.30389 | 0.30389 | 0.0 | 80.98 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 7.62 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.18 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.10 Other | | 0.03039 | | | 8.10 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: 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 = 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 : 1204977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204977 -515.94283 -515.94283 509.53056 185.86269 503.88263 838.84635 -515.94283 0 1205000 -515.94457 -515.94457 -49.768722 -168.9254 -45.406908 65.026141 -515.94457 0 1205100 -515.94481 -515.94481 3.6247059 18.354666 -12.204265 4.7237169 -515.94481 0 1205200 -515.94481 -515.94481 0.92964115 -1.1584944 1.8615283 2.0858896 -515.94481 0 1205300 -515.94481 -515.94481 0.07077267 -0.16202996 0.18989611 0.18445186 -515.94481 0 1205400 -515.94481 -515.94481 -0.017171549 -0.026881406 -0.017115829 -0.0075174127 -515.94481 0 1205448 -515.94481 -515.94481 -0.00042493834 -0.0027880773 0.0041212509 -0.0026079887 -515.94481 0 Loop time of 0.413998 on 1 procs for 471 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942825115 -515.944813909 -515.944813909 Force two-norm initial, final = 0.811148 4.92395e-06 Force max component initial, final = 0.662955 3.25796e-06 Final line search alpha, max atom move = 1 3.25796e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33717 | 0.33717 | 0.33717 | 0.0 | 81.44 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 7.17 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 3.17 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.10 Other | | 0.03351 | | | 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: 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 = 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 : 1205448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205448 -515.89823 -515.89823 540.18295 307.87793 428.45721 884.2137 -515.89823 0 1205500 -515.90026 -515.90026 10.782798 13.426874 8.7142079 10.207311 -515.90026 0 1205600 -515.90034 -515.90034 -2.0737187 10.111404 -3.3757528 -12.956807 -515.90034 0 1205700 -515.90034 -515.90034 -0.73744134 -1.1511175 0.73162488 -1.7928314 -515.90034 0 1205800 -515.90035 -515.90035 1.5530114 2.3295197 0.83138956 1.498125 -515.90035 0 1205900 -515.90035 -515.90035 -0.0051785404 0.02550302 -0.02468255 -0.016356091 -515.90035 0 1206000 -515.90035 -515.90035 -0.00030967342 -0.0012195424 -0.00027586835 0.00056639051 -515.90035 0 1206100 -515.90035 -515.90035 -3.6101762e-05 0.00013508531 4.0293075e-06 -0.0002474199 -515.90035 0 1206108 -515.90035 -515.90035 -8.484254e-05 9.3098244e-05 -0.00015707917 -0.00019054669 -515.90035 0 Loop time of 0.57112 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 = -515.898232545 -515.900345254 -515.900345254 Force two-norm initial, final = 0.836422 2.2653e-07 Force max component initial, final = 0.699034 1.50653e-07 Final line search alpha, max atom move = 1 1.50653e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47638 | 0.47638 | 0.47638 | 0.0 | 83.41 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 5.12 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 3.05 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04741 | | | 8.30 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 = 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 : 1206108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206108 -515.8656 -515.8656 335.5842 -56.110333 299.99111 762.87183 -515.8656 0 1206200 -515.86695 -515.86695 -20.377168 -40.026673 -0.58838336 -20.516449 -515.86695 0 1206300 -515.86698 -515.86698 0.20465544 1.0143192 -0.16760078 -0.23275211 -515.86698 0 1206400 -515.86698 -515.86698 0.11799746 0.1884845 0.067582899 0.097924976 -515.86698 0 1206478 -515.86698 -515.86698 0.00015537024 2.7718706e-05 0.00031714222 0.00012124979 -515.86698 0 Loop time of 0.333991 on 1 procs for 370 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 = -515.865603779 -515.866978834 -515.866978834 Force two-norm initial, final = 0.664937 5.85501e-07 Force max component initial, final = 0.603316 2.50866e-07 Final line search alpha, max atom move = 1 2.50866e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27113 | 0.27113 | 0.27113 | 0.0 | 81.18 Neigh | 0.024965 | 0.024965 | 0.024965 | 0.0 | 7.47 Comm | 0.010523 | 0.010523 | 0.010523 | 0.0 | 3.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.10 Other | | 0.02698 | | | 8.08 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: 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 = 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 : 1206478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206478 -515.84009 -515.84009 236.22984 -183.32549 201.83329 690.1817 -515.84009 0 1206500 -515.84084 -515.84084 -13.967129 -13.352073 -6.3830652 -22.166251 -515.84084 0 1206600 -515.84107 -515.84107 -0.363884 -6.1558495 -1.3994709 6.4636683 -515.84107 0 1206700 -515.84107 -515.84107 1.5438303 0.1173006 3.2062347 1.3079555 -515.84107 0 1206800 -515.84108 -515.84108 -0.36596496 -0.74617605 -0.44305153 0.091332705 -515.84108 0 1206900 -515.84108 -515.84108 -0.24466748 -0.11736304 -0.36321731 -0.2534221 -515.84108 0 1207000 -515.84108 -515.84108 -0.00013166848 -3.9392876e-05 -0.0002852129 -7.0399675e-05 -515.84108 0 1207046 -515.84108 -515.84108 -7.3486449e-07 4.0881058e-07 -1.2833637e-07 -2.4850677e-06 -515.84108 0 Loop time of 0.488158 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840091815 -515.841075236 -515.841075236 Force two-norm initial, final = 0.595815 8.9912e-09 Force max component initial, final = 0.545956 1.96558e-09 Final line search alpha, max atom move = 1 1.96558e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41142 | 0.41142 | 0.41142 | 0.0 | 84.28 Neigh | 0.020178 | 0.020178 | 0.020178 | 0.0 | 4.13 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 3.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.04125 | | | 8.45 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: 19510 ave 19510 max 19510 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 = 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 : 1207046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207046 -515.82339 -515.82339 245.86912 -57.00929 124.05613 670.56052 -515.82339 0 1207100 -515.82418 -515.82418 2.9745532 -33.38562 16.986872 25.322407 -515.82418 0 1207200 -515.82422 -515.82422 -2.4754154 -1.3620613 -3.8464398 -2.2177452 -515.82422 0 1207300 -515.82423 -515.82423 -0.014199489 1.922182 -0.90638272 -1.0583978 -515.82423 0 1207400 -515.82423 -515.82423 1.0045356 1.0437281 0.95199625 1.0178823 -515.82423 0 1207500 -515.82423 -515.82423 0.28070569 0.34698485 0.22612203 0.2690102 -515.82423 0 1207599 -515.82423 -515.82423 -0.015325255 -0.01411201 -0.0046553381 -0.027208417 -515.82423 0 Loop time of 0.482693 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 = -515.823386228 -515.824225306 -515.824225306 Force two-norm initial, final = 0.547065 2.46241e-05 Force max component initial, final = 0.530532 2.15249e-05 Final line search alpha, max atom move = 1 2.15249e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40161 | 0.40161 | 0.40161 | 0.0 | 83.20 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 5.33 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.07 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.10 Other | | 0.03995 | | | 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: 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 = 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 : 1207599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207599 -515.81744 -515.81744 256.04262 78.271861 50.05085 639.80516 -515.81744 0 1207600 -515.81748 -515.81748 -129.05369 -180.40341 -200.47528 -6.2823698 -515.81748 0 1207700 -515.81808 -515.81808 -10.332766 5.2972336 -43.109501 6.8139694 -515.81808 0 1207800 -515.81809 -515.81809 0.16090448 -2.4455683 -0.15213367 3.0804154 -515.81809 0 1207900 -515.81809 -515.81809 -0.33383675 -2.982916 1.5038871 0.47751863 -515.81809 0 1208000 -515.81809 -515.81809 0.49408842 0.29445264 0.49770816 0.69010446 -515.81809 0 1208100 -515.81809 -515.81809 -0.010569584 0.012089549 0.02164746 -0.065445759 -515.81809 0 1208200 -515.81809 -515.81809 -0.00048080076 -0.0018542766 -0.0033335326 0.0037454069 -515.81809 0 1208241 -515.81809 -515.81809 -0.00013142076 -0.00016991131 -7.6374703e-05 -0.00014797627 -515.81809 0 Loop time of 0.569949 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 = -515.817438058 -515.818090613 -515.818090613 Force two-norm initial, final = 0.515009 2.24248e-07 Force max component initial, final = 0.5063 1.34481e-07 Final line search alpha, max atom move = 1 1.34481e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47841 | 0.47841 | 0.47841 | 0.0 | 83.94 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 4.67 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 3.01 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.04706 | | | 8.26 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 = 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 : 1208241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208241 -515.82221 -515.82221 247.74128 202.76329 -24.096228 564.55676 -515.82221 0 1208300 -515.82266 -515.82266 15.730482 37.825944 4.9972605 4.3682408 -515.82266 0 1208400 -515.82271 -515.82271 -1.8789309 0.2826987 -2.6166883 -3.3028031 -515.82271 0 1208500 -515.82271 -515.82271 -0.3045384 -0.58072017 -0.22648633 -0.1064087 -515.82271 0 1208600 -515.82271 -515.82271 0.28554595 0.27643566 0.33328405 0.24691813 -515.82271 0 1208700 -515.82271 -515.82271 -0.096248529 -0.32889666 0.23866373 -0.19851266 -515.82271 0 1208797 -515.82271 -515.82271 0.0057777926 -0.006371612 0.01881265 0.0048923392 -515.82271 0 Loop time of 0.473631 on 1 procs for 556 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 = -515.822212385 -515.82270916 -515.82270916 Force two-norm initial, final = 0.477669 1.62788e-05 Force max component initial, final = 0.446837 1.48945e-05 Final line search alpha, max atom move = 1 1.48945e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40394 | 0.40394 | 0.40394 | 0.0 | 85.29 Neigh | 0.016205 | 0.016205 | 0.016205 | 0.0 | 3.42 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.03905 | | | 8.24 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 = 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 : 1208797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208797 -515.83596 -515.83596 201.54595 296.97052 -92.479183 400.14652 -515.83596 0 1208800 -515.83599 -515.83599 57.385773 38.837778 42.261838 91.057702 -515.83599 0 1208900 -515.83621 -515.83621 -11.271379 -6.872965 -9.34962 -17.591551 -515.83621 0 1209000 -515.83621 -515.83621 0.31388174 0.2010557 0.43348676 0.30710276 -515.83621 0 1209100 -515.83621 -515.83621 0.0040356825 -0.036340267 0.0021409022 0.046306412 -515.83621 0 1209143 -515.83621 -515.83621 -0.0082419417 -0.0084420542 -0.0075793931 -0.0087043777 -515.83621 0 Loop time of 0.306691 on 1 procs for 346 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 = -515.83595514 -515.836211493 -515.836211493 Force two-norm initial, final = 0.404546 1.14296e-05 Force max component initial, final = 0.316775 6.89076e-06 Final line search alpha, max atom move = 1 6.89076e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25145 | 0.25145 | 0.25145 | 0.0 | 81.99 Neigh | 0.020269 | 0.020269 | 0.020269 | 0.0 | 6.61 Comm | 0.0096333 | 0.0096333 | 0.0096333 | 0.0 | 3.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.10 Other | | 0.02496 | | | 8.14 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 = 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 : 1209143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209143 -515.85633 -515.85633 -16.955916 94.126866 -197.99961 53.004995 -515.85633 0 1209200 -515.85655 -515.85655 1.3372005 1.4289665 2.2555889 0.32704613 -515.85655 0 1209300 -515.85655 -515.85655 -0.17920888 -0.13027016 -0.043014979 -0.3643415 -515.85655 0 1209400 -515.85655 -515.85655 -0.086045713 0.012148062 -0.1896394 -0.080645801 -515.85655 0 1209500 -515.85655 -515.85655 0.0001236857 0.0033855455 -0.0030968323 8.2343923e-05 -515.85655 0 1209505 -515.85655 -515.85655 6.8126111e-06 0.0036261162 -0.003604499 -1.1793608e-06 -515.85655 0 Loop time of 0.311995 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856326541 -515.856547789 -515.856547789 Force two-norm initial, final = 0.197939 4.09539e-06 Force max component initial, final = 0.156769 2.87086e-06 Final line search alpha, max atom move = 1 2.87086e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26864 | 0.26864 | 0.26864 | 0.0 | 86.10 Neigh | 0.0069511 | 0.0069511 | 0.0069511 | 0.0 | 2.23 Comm | 0.0090759 | 0.0090759 | 0.0090759 | 0.0 | 2.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.10 Other | | 0.02694 | | | 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 = 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 : 1209505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209505 -515.88572 -515.88572 -322.52292 -311.19314 -318.4496 -337.92603 -515.88572 0 1209600 -515.88659 -515.88659 1.1615838 3.8154296 15.823575 -16.154254 -515.88659 0 1209700 -515.88659 -515.88659 0.13360854 -0.40736639 -0.59391514 1.4021071 -515.88659 0 1209780 -515.88659 -515.88659 -0.00027705291 0.00074340828 0.0010476185 -0.0026221856 -515.88659 0 Loop time of 0.243625 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885715754 -515.886593502 -515.886593502 Force two-norm initial, final = 0.464749 4.29278e-06 Force max component initial, final = 0.267552 2.07582e-06 Final line search alpha, max atom move = 1 2.07582e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19766 | 0.19766 | 0.19766 | 0.0 | 81.13 Neigh | 0.018463 | 0.018463 | 0.018463 | 0.0 | 7.58 Comm | 0.0077248 | 0.0077248 | 0.0077248 | 0.0 | 3.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.10 Other | | 0.01952 | | | 8.01 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 = 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 : 1209780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209780 -515.92469 -515.92469 -377.7802 -263.98393 -379.65343 -489.70323 -515.92469 0 1209800 -515.92571 -515.92571 -13.263447 -25.31603 75.982024 -90.456336 -515.92571 0 1209900 -515.92584 -515.92584 -2.0553251 0.78835588 -1.8120726 -5.1422586 -515.92584 0 1210000 -515.92584 -515.92584 -2.2539813 -2.780302 -4.7178033 0.73616147 -515.92584 0 1210100 -515.92584 -515.92584 -0.80854478 -2.0559824 -0.098898578 -0.27075335 -515.92584 0 1210200 -515.92584 -515.92584 0.10067365 0.057838838 -0.0066825182 0.25086463 -515.92584 0 1210236 -515.92584 -515.92584 0.0084589752 0.012485455 -0.00072961114 0.013621082 -515.92584 0 Loop time of 0.39112 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92468637 -515.925837866 -515.925837866 Force two-norm initial, final = 0.554887 4.01369e-05 Force max component initial, final = 0.387633 1.07806e-05 Final line search alpha, max atom move = 1 1.07806e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3271 | 0.3271 | 0.3271 | 0.0 | 83.63 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 5.15 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 3.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Other | | 0.03157 | | | 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: 19494 ave 19494 max 19494 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 : 1210236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210236 -515.96384 -515.96384 -278.91994 16.687652 -401.58411 -451.86336 -515.96384 0 1210300 -515.96462 -515.96462 -2.2598896 9.2276024 -18.692006 2.6847348 -515.96462 0 1210400 -515.96463 -515.96463 0.010555189 2.499456e-05 -0.066517214 0.098157788 -515.96463 0 1210500 -515.96463 -515.96463 -0.050694791 -0.2826206 0.1893062 -0.058769976 -515.96463 0 1210600 -515.96463 -515.96463 -1.1288949 -1.4684077 -1.5165589 -0.40171811 -515.96463 0 1210700 -515.96463 -515.96463 -0.24361321 -0.24713532 -0.33325326 -0.15045106 -515.96463 0 1210800 -515.96463 -515.96463 -0.041399856 -0.054793262 -0.032309918 -0.037096389 -515.96463 0 1210842 -515.96463 -515.96463 0.012246539 0.012076059 0.0086442542 0.016019306 -515.96463 0 Loop time of 0.578458 on 1 procs for 606 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96384291 -515.964632918 -515.964632918 Force two-norm initial, final = 0.494831 2.53489e-05 Force max component initial, final = 0.357588 1.26765e-05 Final line search alpha, max atom move = 1 1.26765e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48906 | 0.48906 | 0.48906 | 0.0 | 84.54 Neigh | 0.02105 | 0.02105 | 0.02105 | 0.0 | 3.64 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.96 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.05049 | | | 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: 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 = 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 : 1210842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210842 -515.99071 -515.99071 -146.52662 246.53988 -398.80917 -287.31056 -515.99071 0 1210900 -515.99102 -515.99102 1.3032156 5.6434419 -4.9525541 3.218759 -515.99102 0 1211000 -515.99102 -515.99102 -0.15246454 -0.18551011 0.26642103 -0.53830454 -515.99102 0 1211100 -515.99102 -515.99102 -0.011575967 -0.029199711 -0.0029151807 -0.0026130101 -515.99102 0 1211200 -515.99102 -515.99102 -0.00029316039 -0.016677881 0.013191062 0.0026073373 -515.99102 0 1211300 -515.99102 -515.99102 1.2746424e-08 -2.5759954e-08 3.6838711e-08 2.7160515e-08 -515.99102 0 1211389 -515.99102 -515.99102 4.5001187e-09 -2.2895948e-09 7.2945053e-09 8.4954458e-09 -515.99102 0 Loop time of 0.525268 on 1 procs for 547 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 = -515.990708685 -515.991024407 -515.991024407 Force two-norm initial, final = 0.441554 9.52164e-12 Force max component initial, final = 0.315549 6.72186e-12 Final line search alpha, max atom move = 1 6.72186e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45117 | 0.45117 | 0.45117 | 0.0 | 85.89 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 2.12 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 2.93 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.0469 | | | 8.93 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 = 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 : 1211389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211389 -515.99506 -515.99506 -2.1075426 385.31795 -361.67433 -29.966248 -515.99506 0 1211400 -515.99512 -515.99512 -0.097094906 5.7323514 1.6334786 -7.6571147 -515.99512 0 1211500 -515.99512 -515.99512 0.047537995 -0.30957778 -0.022660712 0.47485248 -515.99512 0 1211561 -515.99512 -515.99512 0.0070759397 0.028053526 0.020828769 -0.027654476 -515.99512 0 Loop time of 0.166376 on 1 procs for 172 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 = -515.995058429 -515.995117042 -515.995117042 Force two-norm initial, final = 0.418851 4.71906e-05 Force max component initial, final = 0.30485 2.21907e-05 Final line search alpha, max atom move = 1 2.21907e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14541 | 0.14541 | 0.14541 | 0.0 | 87.40 Neigh | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.70 Comm | 0.0046716 | 0.0046716 | 0.0046716 | 0.0 | 2.81 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.11 Other | | 0.0149 | | | 8.96 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: 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 : 1211561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211561 -515.97023 -515.97023 143.76635 447.98493 -291.53962 274.85373 -515.97023 0 1211600 -515.97052 -515.97052 -4.0717091 8.3163016 -10.471634 -10.059795 -515.97052 0 1211700 -515.97053 -515.97053 -0.8159092 -2.5505575 -0.095164011 0.19799387 -515.97053 0 1211800 -515.97053 -515.97053 -0.065402702 -0.11009875 -0.092244296 0.0061349404 -515.97053 0 1211900 -515.97053 -515.97053 0.00051349685 -0.044280825 -0.011109583 0.056930898 -515.97053 0 1211974 -515.97053 -515.97053 0.0013112927 0.016548753 0.019514496 -0.032129371 -515.97053 0 Loop time of 0.396881 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970229067 -515.970529961 -515.970529961 Force two-norm initial, final = 0.480992 3.2611e-05 Force max component initial, final = 0.35443 2.54196e-05 Final line search alpha, max atom move = 1 2.54196e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34332 | 0.34332 | 0.34332 | 0.0 | 86.51 Neigh | 0.0064483 | 0.0064483 | 0.0064483 | 0.0 | 1.62 Comm | 0.011478 | 0.011478 | 0.011478 | 0.0 | 2.89 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.12 Other | | 0.03509 | | | 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: 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 = 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 : 1211974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211974 -515.91428 -515.91428 281.41446 464.12333 -186.70368 566.82375 -515.91428 0 1212000 -515.9154 -515.9154 -8.6577227 -30.740062 -56.24169 61.008584 -515.9154 0 1212100 -515.9155 -515.9155 -1.0997277 0.28243171 -2.5372194 -1.0443954 -515.9155 0 1212200 -515.91551 -515.91551 0.56276518 0.53364249 0.24000324 0.91464979 -515.91551 0 1212300 -515.91551 -515.91551 0.079929392 0.045825844 0.054148857 0.13981347 -515.91551 0 1212388 -515.91551 -515.91551 0.0069159959 -0.010566029 0.038642732 -0.0073287159 -515.91551 0 Loop time of 0.369543 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.914281809 -515.915505221 -515.915505221 Force two-norm initial, final = 0.61876 3.28996e-05 Force max component initial, final = 0.448485 3.05847e-05 Final line search alpha, max atom move = 1 3.05847e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30834 | 0.30834 | 0.30834 | 0.0 | 83.44 Neigh | 0.01961 | 0.01961 | 0.01961 | 0.0 | 5.31 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 3.01 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.10 Other | | 0.03001 | | | 8.12 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: 19510 ave 19510 max 19510 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 : 1212388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212388 -515.83082 -515.83082 387.21749 444.06658 -73.402192 790.98809 -515.83082 0 1212400 -515.83307 -515.83307 -83.232805 -39.332332 -124.65074 -85.715346 -515.83307 0 1212500 -515.83365 -515.83365 -0.081081052 15.338378 -5.5526021 -10.029019 -515.83365 0 1212600 -515.83365 -515.83365 -4.4145437 -5.7984052 -5.5107227 -1.9345031 -515.83365 0 1212700 -515.83365 -515.83365 0.080816535 0.16725734 -0.010941128 0.086133398 -515.83365 0 1212800 -515.83365 -515.83365 -0.0058773608 -0.0098067145 -0.0074035209 -0.00042184697 -515.83365 0 1212900 -515.83365 -515.83365 8.0628632e-07 -1.9678574e-07 2.3234688e-06 2.9217592e-07 -515.83365 0 1212946 -515.83365 -515.83365 9.4169517e-06 4.9145219e-06 1.3683875e-05 9.6524581e-06 -515.83365 0 Loop time of 0.495239 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830815402 -515.833648232 -515.833648232 Force two-norm initial, final = 0.759216 1.38626e-08 Force max component initial, final = 0.625961 1.0833e-08 Final line search alpha, max atom move = 1 1.0833e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 82.53 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 6.22 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.09 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.03986 | | | 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 = 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 : 1212946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212946 -515.7278 -515.7278 468.35162 395.94592 33.055812 976.05313 -515.7278 0 1213000 -515.73231 -515.73231 -50.23741 8.29614 -103.45686 -55.551512 -515.73231 0 1213100 -515.73243 -515.73243 0.39590051 -0.87930644 3.5317415 -1.4647336 -515.73243 0 1213200 -515.73243 -515.73243 2.4533221 4.4837249 1.4624654 1.4137761 -515.73243 0 1213300 -515.73243 -515.73243 -0.026661662 0.0050124447 0.0044033085 -0.089400739 -515.73243 0 1213400 -515.73243 -515.73243 0.14676777 0.18875227 0.11215345 0.13939758 -515.73243 0 1213500 -515.73243 -515.73243 -0.021917683 -0.027621089 0.03181595 -0.069947909 -515.73243 0 1213560 -515.73243 -515.73243 -0.010419924 -0.018401572 0.0049521713 -0.017810371 -515.73243 0 Loop time of 0.54784 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727801591 -515.732433998 -515.732433998 Force two-norm initial, final = 0.889417 5.41485e-05 Force max component initial, final = 0.772654 1.45717e-05 Final line search alpha, max atom move = 1 1.45717e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45726 | 0.45726 | 0.45726 | 0.0 | 83.47 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 5.11 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 3.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.04523 | | | 8.26 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 = 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 : 1213560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213560 -515.61298 -515.61298 457.66286 223.66688 65.255992 1084.0657 -515.61298 0 1213600 -515.61854 -515.61854 24.897953 29.842363 22.560542 22.290956 -515.61854 0 1213700 -515.61889 -515.61889 -6.5314935 -7.3223916 -5.635343 -6.636746 -515.61889 0 1213800 -515.61889 -515.61889 1.7288342 4.885283 -0.19208651 0.49330609 -515.61889 0 1213900 -515.61889 -515.61889 0.54899183 1.159246 0.16991628 0.31781317 -515.61889 0 1214000 -515.61889 -515.61889 0.79090992 1.367077 -0.22047178 1.2261246 -515.61889 0 1214100 -515.61889 -515.61889 0.00039331375 0.011637502 -0.0081650416 -0.0022925194 -515.61889 0 1214200 -515.61889 -515.61889 7.956696e-06 -4.8290562e-05 -8.8196595e-05 0.00016035725 -515.61889 0 1214211 -515.61889 -515.61889 -1.7834885e-06 -4.1722923e-06 -9.3774772e-07 -2.4042554e-07 -515.61889 0 Loop time of 0.570176 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612976678 -515.618891097 -515.618891097 Force two-norm initial, final = 0.943764 1.54716e-08 Force max component initial, final = 0.858486 4.04867e-09 Final line search alpha, max atom move = 1 4.04867e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47151 | 0.47151 | 0.47151 | 0.0 | 82.70 Neigh | 0.035392 | 0.035392 | 0.035392 | 0.0 | 6.21 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 3.03 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.04528 | | | 7.94 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: 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 = 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 : 1214211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214211 -515.4909 -515.4909 393.48799 -9.1643231 63.835485 1125.7928 -515.4909 0 1214300 -515.49739 -515.49739 2.973581 -26.139155 22.005036 13.054862 -515.49739 0 1214400 -515.49742 -515.49742 0.030667569 10.205183 -9.4258211 -0.68735924 -515.49742 0 1214500 -515.49742 -515.49742 -1.1545123 1.6389746 -1.6019254 -3.5005862 -515.49742 0 1214600 -515.49742 -515.49742 0.65554438 -0.27461128 1.1460474 1.095197 -515.49742 0 1214700 -515.49742 -515.49742 -0.036931902 0.042758825 -0.09207731 -0.06147722 -515.49742 0 1214800 -515.49742 -515.49742 0.042725123 0.21066926 0.6122645 -0.6947584 -515.49742 0 1214900 -515.49742 -515.49742 -0.034783607 0.017157148 0.11809507 -0.23960304 -515.49742 0 1215000 -515.49742 -515.49742 0.00014967713 0.0066503911 0.0042763597 -0.010477719 -515.49742 0 1215097 -515.49742 -515.49742 4.2766879e-05 -4.5399694e-05 -5.5216514e-05 0.00022891684 -515.49742 0 Loop time of 0.797594 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490902799 -515.497423069 -515.497423069 Force two-norm initial, final = 0.96294 1.91101e-07 Force max component initial, final = 0.8919 1.81347e-07 Final line search alpha, max atom move = 1 1.81347e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67799 | 0.67799 | 0.67799 | 0.0 | 85.00 Neigh | 0.02801 | 0.02801 | 0.02801 | 0.0 | 3.51 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 2.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.11 Other | | 0.06715 | | | 8.42 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: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1215097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215097 -515.36482 -515.36482 332.95275 -206.55542 71.023009 1134.3907 -515.36482 0 1215100 -515.36631 -515.36631 613.26758 191.03889 -429.12247 2077.8863 -515.36631 0 1215200 -515.37147 -515.37147 -5.5489106 -5.4644835 -2.4784873 -8.7037611 -515.37147 0 1215300 -515.3715 -515.3715 -2.5804491 -4.4885571 2.6499194 -5.9027095 -515.3715 0 1215400 -515.3715 -515.3715 0.13366315 0.66292534 1.1005121 -1.3624479 -515.3715 0 1215500 -515.3715 -515.3715 0.7705746 1.1608811 0.4923661 0.65847662 -515.3715 0 1215600 -515.3715 -515.3715 -0.025036199 -0.097336859 0.0070197495 0.015208513 -515.3715 0 1215624 -515.3715 -515.3715 -0.0017318016 -0.0056720205 0.00028277559 0.00019384009 -515.3715 0 Loop time of 0.458693 on 1 procs for 527 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364818811 -515.371497473 -515.371497473 Force two-norm initial, final = 0.982995 1.00296e-05 Force max component initial, final = 0.899079 4.49814e-06 Final line search alpha, max atom move = 1 4.49814e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37978 | 0.37978 | 0.37978 | 0.0 | 82.80 Neigh | 0.028453 | 0.028453 | 0.028453 | 0.0 | 6.20 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.03605 | | | 7.86 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: 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 = 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 : 1215624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215624 -515.23999 -515.23999 356.65354 -215.99787 126.18172 1159.7768 -515.23999 0 1215700 -515.24679 -515.24679 -86.073786 -168.96423 -12.845616 -76.411511 -515.24679 0 1215800 -515.24686 -515.24686 -6.5773973 -10.826387 -2.4963566 -6.4094482 -515.24686 0 1215900 -515.24687 -515.24687 -1.8374842 -4.035802 -0.77289368 -0.70375685 -515.24687 0 1216000 -515.24687 -515.24687 0.08154734 -0.022859669 0.36962358 -0.10212189 -515.24687 0 1216053 -515.24687 -515.24687 -0.010133003 0.0065830958 -0.11200129 0.075019183 -515.24687 0 Loop time of 0.381965 on 1 procs for 429 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 = -515.239986443 -515.246869226 -515.246869226 Force two-norm initial, final = 1.00553 0.000107883 Force max component initial, final = 0.919571 8.88336e-05 Final line search alpha, max atom move = 1 8.88336e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3079 | 0.3079 | 0.3079 | 0.0 | 80.61 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 8.33 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.17 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.10 Other | | 0.02967 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1216053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216053 -515.12325 -515.12325 373.73865 -169.61023 142.69015 1148.136 -515.12325 0 1216100 -515.12936 -515.12936 6.2038287 -26.10174 -2.5461688 47.259394 -515.12936 0 1216200 -515.12982 -515.12982 -5.149084 -4.4591133 -11.648767 0.66062824 -515.12982 0 1216300 -515.12983 -515.12983 0.78545082 0.59009167 1.2017273 0.56453352 -515.12983 0 1216400 -515.12983 -515.12983 -0.011622235 0.067973432 0.079749072 -0.18258921 -515.12983 0 1216436 -515.12983 -515.12983 0.001129292 -0.0095266724 0.02120432 -0.0082897716 -515.12983 0 Loop time of 0.346959 on 1 procs for 383 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123254446 -515.129831239 -515.129831239 Force two-norm initial, final = 0.987207 2.01067e-05 Force max component initial, final = 0.910749 1.68264e-05 Final line search alpha, max atom move = 1 1.68264e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27566 | 0.27566 | 0.27566 | 0.0 | 79.45 Neigh | 0.033533 | 0.033533 | 0.033533 | 0.0 | 9.66 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 3.18 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.10 Other | | 0.02633 | | | 7.59 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216436 -515.01952 -515.01952 391.6754 -70.170882 132.2725 1112.9246 -515.01952 0 1216500 -515.02531 -515.02531 124.99053 97.749973 145.40764 131.81398 -515.02531 0 1216600 -515.02553 -515.02553 -0.61942169 0.43798297 -0.5960421 -1.7002059 -515.02553 0 1216700 -515.02553 -515.02553 -1.8108862 -2.2669683 -1.2064045 -1.9592859 -515.02553 0 1216800 -515.02553 -515.02553 -3.5469098 0.18569449 -2.4515034 -8.3749206 -515.02553 0 1216900 -515.02553 -515.02553 0.038227435 0.10381985 -0.077202452 0.08806491 -515.02553 0 1217000 -515.02553 -515.02553 0.0066344718 0.0029788875 -0.22655937 0.2434839 -515.02553 0 1217100 -515.02553 -515.02553 0.00086942403 -0.073079075 0.17825442 -0.10256707 -515.02553 0 1217199 -515.02553 -515.02553 0.00071286335 0.00037589941 0.00070937525 0.0010533154 -515.02553 0 Loop time of 0.666777 on 1 procs for 763 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.01951553 -515.025531179 -515.025531179 Force two-norm initial, final = 0.943902 5.63097e-06 Force max component initial, final = 0.883237 1.39573e-06 Final line search alpha, max atom move = 1 1.39573e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56018 | 0.56018 | 0.56018 | 0.0 | 84.01 Neigh | 0.031589 | 0.031589 | 0.031589 | 0.0 | 4.74 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.00 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.05416 | | | 8.12 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: 19510 ave 19510 max 19510 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 = 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 : 1217199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217199 -514.93349 -514.93349 444.21604 101.08066 143.5813 1087.9862 -514.93349 0 1217200 -514.93364 -514.93364 -264.10508 -359.85954 -341.36652 -91.08918 -514.93364 0 1217300 -514.93903 -514.93903 -0.87638033 -3.7063435 -2.6747857 3.7519882 -514.93903 0 1217400 -514.93906 -514.93906 -4.8473392 -7.9004714 -3.9315522 -2.7099939 -514.93906 0 1217500 -514.93907 -514.93907 -4.0938348 -5.1081916 -4.2641713 -2.9091414 -514.93907 0 1217600 -514.93908 -514.93908 1.2111697 2.9448113 1.2810915 -0.59239383 -514.93908 0 1217700 -514.93908 -514.93908 -0.77630816 -0.72641437 -2.0249614 0.42245131 -514.93908 0 1217800 -514.93908 -514.93908 0.80847956 0.60636243 1.0359642 0.78311202 -514.93908 0 1217900 -514.93908 -514.93908 0.043130697 -0.019076218 0.23014882 -0.081680517 -514.93908 0 1218000 -514.93908 -514.93908 0.035411174 -0.00015353883 0.087213515 0.019173547 -514.93908 0 1218100 -514.93908 -514.93908 0.0053998213 0.013081555 -0.011136838 0.014254746 -514.93908 0 1218165 -514.93908 -514.93908 -0.0039600509 -0.0017510449 -0.0065352263 -0.0035938814 -514.93908 0 Loop time of 0.844303 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933487496 -514.939077554 -514.939077554 Force two-norm initial, final = 0.919708 6.13034e-06 Force max component initial, final = 0.863879 5.1918e-06 Final line search alpha, max atom move = 1 5.1918e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70517 | 0.70517 | 0.70517 | 0.0 | 83.52 Neigh | 0.042763 | 0.042763 | 0.042763 | 0.0 | 5.06 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 3.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.06911 | | | 8.19 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 = 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 : 1218165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218165 -514.87032 -514.87032 497.13362 306.63883 127.95522 1056.8068 -514.87032 0 1218200 -514.87493 -514.87493 24.096187 17.10464 -21.639111 76.823034 -514.87493 0 1218300 -514.87535 -514.87535 -1.162852 -21.675852 -1.913226 20.100522 -514.87535 0 1218400 -514.87537 -514.87537 0.96729126 -0.4127225 1.9402594 1.3743369 -514.87537 0 1218500 -514.87537 -514.87537 0.41838371 0.38854123 0.62477913 0.24183077 -514.87537 0 1218600 -514.87537 -514.87537 0.017637834 0.023797155 0.0073487904 0.021767556 -514.87537 0 1218679 -514.87537 -514.87537 -0.0075040061 -0.0047140114 -0.012815473 -0.0049825338 -514.87537 0 Loop time of 0.457348 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.870320252 -514.875368202 -514.875368202 Force two-norm initial, final = 0.914962 1.15729e-05 Force max component initial, final = 0.839591 1.01877e-05 Final line search alpha, max atom move = 1 1.01877e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36935 | 0.36935 | 0.36935 | 0.0 | 80.76 Neigh | 0.037049 | 0.037049 | 0.037049 | 0.0 | 8.10 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 3.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.03593 | | | 7.86 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 = 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 : 1218679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218679 -514.83174 -514.83174 432.79751 311.91813 58.615869 927.85854 -514.83174 0 1218700 -514.83455 -514.83455 95.724157 19.751719 293.82305 -26.402298 -514.83455 0 1218800 -514.83519 -514.83519 -12.724553 -39.658033 19.633491 -18.149118 -514.83519 0 1218900 -514.83525 -514.83525 5.3717384 2.7994187 9.282934 4.0328626 -514.83525 0 1219000 -514.83526 -514.83526 0.48082762 1.5802127 0.92694674 -1.0646766 -514.83526 0 1219100 -514.83526 -514.83526 0.0048034602 0.0091181583 -0.066757843 0.072050065 -514.83526 0 1219200 -514.83526 -514.83526 0.0021590372 0.002134501 -0.0008295227 0.0051721333 -514.83526 0 1219209 -514.83526 -514.83526 0.012752756 0.021938092 -0.00065795215 0.01697813 -514.83526 0 Loop time of 0.511393 on 1 procs for 530 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 = -514.831741079 -514.835258466 -514.835258466 Force two-norm initial, final = 0.803404 2.23812e-05 Force max component initial, final = 0.73759 1.74468e-05 Final line search alpha, max atom move = 1 1.74468e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39707 | 0.39707 | 0.39707 | 0.0 | 77.64 Neigh | 0.057796 | 0.057796 | 0.057796 | 0.0 | 11.30 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 3.30 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.03903 | | | 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1219209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219209 -514.81003 -514.81003 230.63593 21.157943 10.989379 659.76046 -514.81003 0 1219300 -514.81154 -514.81154 3.0145378 -3.3158167 9.5412572 2.8181728 -514.81154 0 1219400 -514.81155 -514.81155 1.7282168 1.0854343 2.3164143 1.7828018 -514.81155 0 1219500 -514.81155 -514.81155 -0.010658276 -0.016975822 -0.032418221 0.017419214 -514.81155 0 1219572 -514.81155 -514.81155 8.6693511e-05 -0.0049663225 0.0027141724 0.0025122307 -514.81155 0 Loop time of 0.335652 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.810033114 -514.811550756 -514.811550756 Force two-norm initial, final = 0.538265 7.4452e-06 Force max component initial, final = 0.524735 3.95118e-06 Final line search alpha, max atom move = 1 3.95118e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27495 | 0.27495 | 0.27495 | 0.0 | 81.92 Neigh | 0.022662 | 0.022662 | 0.022662 | 0.0 | 6.75 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.07 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.10 Other | | 0.02732 | | | 8.14 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: 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 = 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 : 1219572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219572 -514.7985 -514.7985 137.8788 0.54521265 2.4143709 410.67681 -514.7985 0 1219600 -514.79895 -514.79895 -3.5923347 20.803092 -0.99105371 -30.589042 -514.79895 0 1219700 -514.79902 -514.79902 1.8770249 -0.041621821 2.214794 3.4579024 -514.79902 0 1219800 -514.79902 -514.79902 -0.014422051 -0.33433613 -0.4958141 0.78688408 -514.79902 0 1219853 -514.79902 -514.79902 -0.012735394 -0.08653936 0.0077624737 0.040570705 -514.79902 0 Loop time of 0.254284 on 1 procs for 281 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 = -514.798495737 -514.799016013 -514.799016013 Force two-norm initial, final = 0.333613 7.76306e-05 Force max component initial, final = 0.326726 6.88616e-05 Final line search alpha, max atom move = 1 6.88616e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20246 | 0.20246 | 0.20246 | 0.0 | 79.62 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 9.49 Comm | 0.008117 | 0.008117 | 0.008117 | 0.0 | 3.19 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.10 Other | | 0.01928 | | | 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 = 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 : 1219853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219853 -514.79617 -514.79617 33.93513 9.4581606 -6.3256114 98.672839 -514.79617 0 1219900 -514.7962 -514.7962 10.992483 24.652636 -2.7251707 11.049983 -514.7962 0 1220000 -514.7962 -514.7962 -0.42894699 2.0228865 -0.98804039 -2.321687 -514.7962 0 1220100 -514.7962 -514.7962 0.07937697 0.35268946 -0.088512013 -0.026046533 -514.7962 0 1220200 -514.7962 -514.7962 -0.030086577 -0.098147111 -0.13823264 0.14612002 -514.7962 0 1220300 -514.7962 -514.7962 -0.00085819763 -0.0011491905 -0.001035467 -0.00038993541 -514.7962 0 1220400 -514.7962 -514.7962 -6.6030706e-06 -5.2295276e-06 -5.1613298e-06 -9.4183543e-06 -514.7962 0 1220414 -514.7962 -514.7962 1.4856874e-05 1.4831523e-05 1.6024535e-05 1.3714564e-05 -514.7962 0 Loop time of 0.468748 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796169789 -514.796198996 -514.796198996 Force two-norm initial, final = 0.0807268 2.05736e-08 Force max component initial, final = 0.0785152 1.27515e-08 Final line search alpha, max atom move = 1 1.27515e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40699 | 0.40699 | 0.40699 | 0.0 | 86.82 Neigh | 0.008095 | 0.008095 | 0.008095 | 0.0 | 1.73 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.85 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.0397 | | | 8.47 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 = 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 : 1220414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220414 -514.80225 -514.80225 -73.190567 12.519097 -16.941022 -215.14978 -514.80225 0 1220500 -514.80238 -514.80238 -3.3020061 -7.4841449 1.7114315 -4.133305 -514.80238 0 1220600 -514.80238 -514.80238 -0.37653172 0.2224537 -1.01921 -0.3328389 -514.80238 0 1220700 -514.80238 -514.80238 0.63130676 0.25584678 0.40697129 1.2311022 -514.80238 0 1220800 -514.80238 -514.80238 -0.17049452 -0.22591077 -0.080075369 -0.20549741 -514.80238 0 1220871 -514.80238 -514.80238 -0.0078947853 -0.0095276987 -0.00077110722 -0.01338555 -514.80238 0 Loop time of 0.392433 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.802252398 -514.802384194 -514.802384194 Force two-norm initial, final = 0.17528 1.37734e-05 Force max component initial, final = 0.171204 1.06516e-05 Final line search alpha, max atom move = 1 1.06516e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3319 | 0.3319 | 0.3319 | 0.0 | 84.57 Neigh | 0.015854 | 0.015854 | 0.015854 | 0.0 | 4.04 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.00 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.03244 | | | 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: 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 : 1220871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220871 -514.81699 -514.81699 -161.53885 19.001139 -27.919159 -475.69854 -514.81699 0 1220900 -514.81759 -514.81759 -15.122098 -8.5876269 -59.482655 22.703988 -514.81759 0 1221000 -514.81773 -514.81773 -1.025411 -2.3102282 -11.811189 11.045184 -514.81773 0 1221100 -514.81773 -514.81773 0.58200403 0.81370333 0.55874991 0.37355885 -514.81773 0 1221200 -514.81773 -514.81773 -0.46450191 -0.5165599 -0.29314432 -0.5838015 -514.81773 0 1221300 -514.81773 -514.81773 0.0053407519 0.15364954 -0.091414732 -0.046212553 -514.81773 0 1221400 -514.81773 -514.81773 7.3820179e-06 0.00063435387 0.000205582 -0.00081778982 -514.81773 0 1221417 -514.81773 -514.81773 0.003994839 0.0046398252 0.005883131 0.0014615608 -514.81773 0 Loop time of 0.470751 on 1 procs for 546 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 = -514.816994301 -514.817729501 -514.817729501 Force two-norm initial, final = 0.387728 6.09854e-06 Force max component initial, final = 0.378502 4.6801e-06 Final line search alpha, max atom move = 1 4.6801e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39075 | 0.39075 | 0.39075 | 0.0 | 83.01 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 5.76 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 3.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.03795 | | | 8.06 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: 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 = 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 : 1221417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221417 -514.84181 -514.84181 -277.28667 -63.18494 -42.122896 -726.55217 -514.84181 0 1221500 -514.84379 -514.84379 51.568212 44.903405 80.323953 29.477279 -514.84379 0 1221600 -514.84385 -514.84385 -2.1794967 0.04850063 0.87255337 -7.4595442 -514.84385 0 1221700 -514.84385 -514.84385 0.094743103 1.0222737 -0.48592653 -0.25211782 -514.84385 0 1221800 -514.84385 -514.84385 -0.00097994656 -0.026249952 0.032373207 -0.0090630942 -514.84385 0 1221900 -514.84385 -514.84385 0.00014694065 0.0002115133 9.2190963e-05 0.00013711768 -514.84385 0 1222000 -514.84385 -514.84385 -7.0161551e-07 1.0846347e-06 8.4443044e-07 -4.0339117e-06 -514.84385 0 1222100 -514.84385 -514.84385 -4.1097764e-09 -2.6383638e-09 -4.6151243e-09 -5.0758409e-09 -514.84385 0 1222128 -514.84385 -514.84385 1.0968201e-09 2.4950111e-09 -3.4817923e-10 1.1436285e-09 -514.84385 0 Loop time of 0.680366 on 1 procs for 711 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.841807026 -514.843851029 -514.843851029 Force two-norm initial, final = 0.59578 3.42315e-12 Force max component initial, final = 0.577983 1.98402e-12 Final line search alpha, max atom move = 1 1.98402e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56055 | 0.56055 | 0.56055 | 0.0 | 82.39 Neigh | 0.037326 | 0.037326 | 0.037326 | 0.0 | 5.49 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.06141 | | | 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: 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 = 93 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222128 -514.88375 -514.88375 -500.07781 -356.26512 -96.132768 -1047.8355 -514.88375 0 1222200 -514.88847 -514.88847 -15.255118 135.89749 -46.418347 -135.2445 -514.88847 0 1222300 -514.88865 -514.88865 0.95026562 -1.2726413 -0.74837884 4.871817 -514.88865 0 1222400 -514.88866 -514.88866 0.98956005 2.8917179 -0.69771861 0.77468087 -514.88866 0 1222500 -514.88866 -514.88866 -0.093712832 -0.85578176 0.96728022 -0.39263696 -514.88866 0 1222600 -514.88866 -514.88866 -0.24847141 -0.08394297 -0.48102056 -0.18045072 -514.88866 0 1222700 -514.88866 -514.88866 0.0010453418 -0.001672281 0.0063941618 -0.0015858553 -514.88866 0 1222800 -514.88866 -514.88866 -0.003511474 -0.00090007008 -0.0055091109 -0.0041252411 -514.88866 0 1222898 -514.88866 -514.88866 -0.00037961195 -0.00031965668 -0.00043127886 -0.0003879003 -514.88866 0 Loop time of 0.655153 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883750932 -514.888660052 -514.888660052 Force two-norm initial, final = 0.907204 5.28691e-07 Force max component initial, final = 0.83325 3.42719e-07 Final line search alpha, max atom move = 1 3.42719e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55098 | 0.55098 | 0.55098 | 0.0 | 84.10 Neigh | 0.029679 | 0.029679 | 0.029679 | 0.0 | 4.53 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 3.02 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05392 | | | 8.23 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: 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 = 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 : 1222898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222898 -514.9518 -514.9518 -570.1474 -306.0314 -165.39842 -1239.0124 -514.9518 0 1222900 -514.95204 -514.95204 -108.40284 -195.96536 -219.24589 90.00273 -514.95204 0 1223000 -514.95849 -514.95849 -7.8902362 -55.855994 9.2706948 22.91459 -514.95849 0 1223100 -514.95859 -514.95859 -2.4186087 1.814108 -7.7752717 -1.2946625 -514.95859 0 1223200 -514.9586 -514.9586 -1.2614589 -1.5317908 -0.97031643 -1.2822695 -514.9586 0 1223282 -514.9586 -514.9586 -0.027020374 -0.0035498681 -0.040099558 -0.037411697 -514.9586 0 Loop time of 0.354579 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 = -514.951795568 -514.958596773 -514.958596773 Force two-norm initial, final = 1.0552 6.32846e-05 Force max component initial, final = 0.984623 3.18442e-05 Final line search alpha, max atom move = 1 3.18442e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27685 | 0.27685 | 0.27685 | 0.0 | 78.08 Neigh | 0.038664 | 0.038664 | 0.038664 | 0.0 | 10.90 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 3.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.10 Other | | 0.02699 | | | 7.61 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 = 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 : 1223282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223282 -515.04392 -515.04392 -538.26292 -108.9358 -176.57983 -1329.2731 -515.04392 0 1223300 -515.04923 -515.04923 -27.565266 -14.667838 55.72652 -123.75448 -515.04923 0 1223400 -515.05121 -515.05121 3.4589145 5.5990349 -4.9534994 9.7312081 -515.05121 0 1223500 -515.05128 -515.05128 -0.31586635 -1.2925162 -0.059816791 0.40473396 -515.05128 0 1223600 -515.05129 -515.05129 -0.45126978 -0.77151326 -0.54245104 -0.039845034 -515.05129 0 1223645 -515.05129 -515.05129 0.0035126144 0.0011688455 0.0077390666 0.0016299309 -515.05129 0 Loop time of 0.33971 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043918864 -515.05128515 -515.05128515 Force two-norm initial, final = 1.10835 1.24043e-05 Force max component initial, final = 1.05559 6.14213e-06 Final line search alpha, max atom move = 1 6.14213e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26254 | 0.26254 | 0.26254 | 0.0 | 77.28 Neigh | 0.039878 | 0.039878 | 0.039878 | 0.0 | 11.74 Comm | 0.011221 | 0.011221 | 0.011221 | 0.0 | 3.30 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.09 Other | | 0.02568 | | | 7.56 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 = 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 : 1223645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223645 -515.15361 -515.15361 -510.06558 36.806542 -167.23587 -1399.7674 -515.15361 0 1223700 -515.16114 -515.16114 -13.672697 -54.774663 53.12705 -39.370477 -515.16114 0 1223800 -515.16143 -515.16143 35.652614 31.185356 34.111491 41.660996 -515.16143 0 1223900 -515.16144 -515.16144 -3.4256483 -1.8095209 -7.5047682 -0.96265573 -515.16144 0 1224000 -515.16144 -515.16144 0.049812064 -0.023112984 -0.015440312 0.18798949 -515.16144 0 1224100 -515.16144 -515.16144 0.0001154659 0.0010152428 -0.00025110073 -0.00041774435 -515.16144 0 1224113 -515.16144 -515.16144 0.0010414006 0.0016670194 0.00017242084 0.0012847614 -515.16144 0 Loop time of 0.421918 on 1 procs for 468 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 = -515.153605761 -515.16143607 -515.16143607 Force two-norm initial, final = 1.16553 2.92823e-06 Force max component initial, final = 1.11085 1.32198e-06 Final line search alpha, max atom move = 1 1.32198e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33527 | 0.33527 | 0.33527 | 0.0 | 79.46 Neigh | 0.03986 | 0.03986 | 0.03986 | 0.0 | 9.45 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 3.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.10 Other | | 0.03257 | | | 7.72 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: 19518 ave 19518 max 19518 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 = 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 : 1224113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224113 -515.27544 -515.27544 -510.28316 111.0036 -177.27621 -1464.5769 -515.27544 0 1224200 -515.28376 -515.28376 0.99028284 10.702065 -63.846545 56.115329 -515.28376 0 1224300 -515.28379 -515.28379 -1.9286186 8.6713602 -10.302683 -4.1545329 -515.28379 0 1224400 -515.2838 -515.2838 0.12928631 0.061133753 0.095077021 0.23164815 -515.2838 0 1224500 -515.2838 -515.2838 -0.0029580143 -0.002453447 -0.0041434846 -0.0022771114 -515.2838 0 1224543 -515.2838 -515.2838 0.00021527983 -0.00023274474 -0.00023830646 0.0011168907 -515.2838 0 Loop time of 0.375364 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.275437297 -515.283796155 -515.283796155 Force two-norm initial, final = 1.22549 1.66823e-06 Force max component initial, final = 1.16161 8.85916e-07 Final line search alpha, max atom move = 1 8.85916e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30253 | 0.30253 | 0.30253 | 0.0 | 80.60 Neigh | 0.03068 | 0.03068 | 0.03068 | 0.0 | 8.17 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 3.21 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.10 Other | | 0.02965 | | | 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: 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 = 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 : 1224543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224543 -515.40386 -515.40386 -503.48118 134.50361 -150.85806 -1494.0891 -515.40386 0 1224600 -515.41217 -515.41217 -87.421907 -169.85883 2.3220951 -94.728989 -515.41217 0 1224700 -515.41248 -515.41248 -7.6051904 -7.8501318 -16.935188 1.9697483 -515.41248 0 1224800 -515.41248 -515.41248 -2.6755963 -3.7544859 -2.8408199 -1.431483 -515.41248 0 1224875 -515.41248 -515.41248 -0.016049847 -0.0097237579 0.0051492028 -0.043574985 -515.41248 0 Loop time of 0.307064 on 1 procs for 332 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403858312 -515.412483998 -515.412483998 Force two-norm initial, final = 1.25117 4.10471e-05 Force max component initial, final = 1.18438 3.4546e-05 Final line search alpha, max atom move = 1 3.4546e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23619 | 0.23619 | 0.23619 | 0.0 | 76.92 Neigh | 0.03638 | 0.03638 | 0.03638 | 0.0 | 11.85 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.09 Other | | 0.02346 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1224875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224875 -515.53342 -515.53342 -593.07044 30.297929 -97.132825 -1712.3764 -515.53342 0 1224900 -515.54272 -515.54272 -77.519583 -159.47606 -83.010729 9.9280349 -515.54272 0 1225000 -515.54418 -515.54418 -6.2981977 1.0364443 -5.2700374 -14.661 -515.54418 0 1225100 -515.5442 -515.5442 10.877158 17.022957 12.299737 3.3087798 -515.5442 0 1225200 -515.5442 -515.5442 0.7536117 2.6124824 1.0437186 -1.395366 -515.5442 0 1225300 -515.5442 -515.5442 -0.24329434 -0.23691602 -0.19297273 -0.29999426 -515.5442 0 1225363 -515.5442 -515.5442 0.0007208733 -0.0010045202 -0.0031415293 0.0063086694 -515.5442 0 Loop time of 0.43646 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533418 -515.544204628 -515.544204628 Force two-norm initial, final = 1.414 1.51554e-05 Force max component initial, final = 1.35673 4.99913e-06 Final line search alpha, max atom move = 1 4.99913e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34778 | 0.34778 | 0.34778 | 0.0 | 79.68 Neigh | 0.039506 | 0.039506 | 0.039506 | 0.0 | 9.05 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 3.26 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03441 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1225363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225363 -515.66828 -515.66828 -761.12847 -242.08621 -92.587713 -1948.7115 -515.66828 0 1225400 -515.67956 -515.67956 55.03837 44.523571 52.391301 68.200237 -515.67956 0 1225500 -515.68083 -515.68083 -3.0632156 -1.0088679 -1.0045356 -7.1762432 -515.68083 0 1225600 -515.68085 -515.68085 5.4300364 3.0135211 0.99013139 12.286457 -515.68085 0 1225700 -515.68085 -515.68085 -0.33968443 0.015661754 -0.47107668 -0.56363837 -515.68085 0 1225800 -515.68085 -515.68085 -0.10965906 -0.14879058 -0.065308542 -0.11487805 -515.68085 0 1225820 -515.68085 -515.68085 -0.044188406 -0.055952375 -0.046726745 -0.029886097 -515.68085 0 Loop time of 0.411421 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668279919 -515.680851392 -515.680851392 Force two-norm initial, final = 1.61095 6.85346e-05 Force max component initial, final = 1.54302 4.42674e-05 Final line search alpha, max atom move = 1 4.42674e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32197 | 0.32197 | 0.32197 | 0.0 | 78.26 Neigh | 0.043092 | 0.043092 | 0.043092 | 0.0 | 10.47 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 3.34 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03217 | | | 7.82 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 = 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 : 1225820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225820 -515.8061 -515.8061 -794.06068 -461.15858 -92.314434 -1828.709 -515.8061 0 1225900 -515.81607 -515.81607 -1.2718773 6.2939281 -49.907127 39.797567 -515.81607 0 1226000 -515.8162 -515.8162 -3.2209581 -3.288268 -3.4939115 -2.8806946 -515.8162 0 1226100 -515.81621 -515.81621 -0.0033490075 0.053342757 -0.018590897 -0.044798882 -515.81621 0 1226200 -515.81621 -515.81621 0.00082664315 -0.0099232163 0.024887778 -0.012484632 -515.81621 0 1226261 -515.81621 -515.81621 -5.8553504e-06 0.00014707575 8.1596459e-05 -0.00024623826 -515.81621 0 Loop time of 0.408897 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 = -515.806101652 -515.816206664 -515.816206664 Force two-norm initial, final = 1.54686 3.85873e-07 Force max component initial, final = 1.44698 1.9485e-07 Final line search alpha, max atom move = 1 1.9485e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3159 | 0.3159 | 0.3159 | 0.0 | 77.26 Neigh | 0.04688 | 0.04688 | 0.04688 | 0.0 | 11.46 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 3.39 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.10 Other | | 0.03178 | | | 7.77 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 = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226261 -515.93152 -515.93152 -650.93931 -515.18529 26.461089 -1464.0937 -515.93152 0 1226300 -515.93741 -515.93741 89.909554 245.05822 -155.56062 180.23107 -515.93741 0 1226400 -515.93796 -515.93796 5.8199358 1.4078075 11.075815 4.9761844 -515.93796 0 1226500 -515.93797 -515.93797 -1.2212583 -1.6775428 -3.0763345 1.0901024 -515.93797 0 1226600 -515.93798 -515.93798 1.9071135 1.7536125 1.5967823 2.3709458 -515.93798 0 1226700 -515.93798 -515.93798 0.25231423 0.0029180421 0.37383879 0.38018586 -515.93798 0 1226800 -515.93798 -515.93798 -9.9277313e-05 0.0066457909 0.012020102 -0.018963725 -515.93798 0 Loop time of 0.473847 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.931524784 -515.93797593 -515.93797593 Force two-norm initial, final = 1.27375 1.87232e-05 Force max component initial, final = 1.15777 1.49968e-05 Final line search alpha, max atom move = 1 1.49968e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38297 | 0.38297 | 0.38297 | 0.0 | 80.82 Neigh | 0.037267 | 0.037267 | 0.037267 | 0.0 | 7.86 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.03785 | | | 7.99 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 = 98 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 : 1226800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226800 -516.02927 -516.02927 -449.17926 -508.55493 194.55829 -1033.5411 -516.02927 0 1226900 -516.03243 -516.03243 -76.512508 -16.160835 -85.513157 -127.86353 -516.03243 0 1227000 -516.03246 -516.03246 6.109703 5.7946491 7.8943007 4.6401593 -516.03246 0 1227100 -516.03246 -516.03246 0.34801569 -0.23581361 0.63837566 0.64148504 -516.03246 0 1227200 -516.03246 -516.03246 -0.13021034 -0.040155407 -0.25210837 -0.098367247 -516.03246 0 1227267 -516.03246 -516.03246 0.015771102 0.021253334 0.02161947 0.0044405035 -516.03246 0 Loop time of 0.403867 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.029270133 -516.032458879 -516.032458879 Force two-norm initial, final = 0.956263 2.43083e-05 Force max component initial, final = 0.816935 1.70809e-05 Final line search alpha, max atom move = 1 1.70809e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33288 | 0.33288 | 0.33288 | 0.0 | 82.42 Neigh | 0.0249 | 0.0249 | 0.0249 | 0.0 | 6.17 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 3.14 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.10 Other | | 0.03296 | | | 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: 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 = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227267 -516.08947 -516.08947 -259.99982 -520.3397 343.44044 -603.10019 -516.08947 0 1227300 -516.09052 -516.09052 -122.07688 -175.59259 47.419866 -238.0579 -516.09052 0 1227400 -516.0906 -516.0906 -1.4102366 -2.0866713 -1.2043426 -0.93969589 -516.0906 0 1227500 -516.0906 -516.0906 -0.48838483 -1.8173804 1.3298501 -0.97762419 -516.0906 0 1227600 -516.0906 -516.0906 -0.31900146 -0.40436031 -0.79756674 0.24492269 -516.0906 0 1227700 -516.0906 -516.0906 0.0017556429 0.0031346174 0.0045090031 -0.0023766917 -516.0906 0 1227709 -516.0906 -516.0906 0.00018380588 -0.0012934649 -0.0029395278 0.0047844103 -516.0906 0 Loop time of 0.378035 on 1 procs for 442 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.089472599 -516.09059842 -516.09059842 Force two-norm initial, final = 0.701223 4.97315e-06 Force max component initial, final = 0.476571 3.78079e-06 Final line search alpha, max atom move = 1 3.78079e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31944 | 0.31944 | 0.31944 | 0.0 | 84.50 Neigh | 0.014572 | 0.014572 | 0.014572 | 0.0 | 3.85 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 3.05 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.032 | | | 8.47 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 = 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 : 1227709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227709 -516.10991 -516.10991 -96.372933 -533.77095 449.29645 -204.6443 -516.10991 0 1227800 -516.11012 -516.11012 -1.0955495 -8.769088 6.1256414 -0.64320205 -516.11012 0 1227900 -516.11012 -516.11012 0.42795681 -0.027763041 0.71509122 0.59654224 -516.11012 0 1228000 -516.11012 -516.11012 0.02643571 0.031775562 0.068326151 -0.020794583 -516.11012 0 1228100 -516.11012 -516.11012 9.2288162e-05 0.00015691681 0.00023346148 -0.0001135138 -516.11012 0 1228180 -516.11012 -516.11012 0.00010749545 0.00011227084 7.3801429e-05 0.00013641407 -516.11012 0 Loop time of 0.412373 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.109905141 -516.110119908 -516.110119908 Force two-norm initial, final = 0.576658 1.59262e-07 Force max component initial, final = 0.421723 1.07779e-07 Final line search alpha, max atom move = 1 1.07779e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35327 | 0.35327 | 0.35327 | 0.0 | 85.67 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.65 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 2.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03549 | | | 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: 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 : 1228180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228180 -516.09479 -516.09479 51.0761 -502.54229 511.33602 144.43457 -516.09479 0 1228200 -516.09495 -516.09495 -3.5259998 -3.1266868 -8.6872826 1.2359701 -516.09495 0 1228300 -516.09496 -516.09496 0.024686645 -0.091919533 -0.11838818 0.28436765 -516.09496 0 1228400 -516.09496 -516.09496 0.01060003 -0.077817436 0.40669172 -0.2970742 -516.09496 0 1228500 -516.09496 -516.09496 2.9601602e-06 0.0036017384 -0.01562608 0.012033222 -516.09496 0 1228554 -516.09496 -516.09496 0.0004032619 0.00092609943 -0.0001089059 0.00039259216 -516.09496 0 Loop time of 0.31289 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.0947949 -516.094956424 -516.094956424 Force two-norm initial, final = 0.578942 2.78621e-06 Force max component initial, final = 0.403975 7.69088e-07 Final line search alpha, max atom move = 1 7.69088e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27224 | 0.27224 | 0.27224 | 0.0 | 87.01 Neigh | 0.0038357 | 0.0038357 | 0.0038357 | 0.0 | 1.23 Comm | 0.008929 | 0.008929 | 0.008929 | 0.0 | 2.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.11 Other | | 0.02748 | | | 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 = 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 : 1228554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228554 -516.11462 -516.11462 -74.589276 -21.599056 -10.21315 -191.95562 -516.11462 0 1228600 -516.11473 -516.11473 -1.0727343 -0.49321063 -2.6713416 -0.053650777 -516.11473 0 1228700 -516.11473 -516.11473 -0.048730902 -0.02798355 -0.12824097 0.010031811 -516.11473 0 1228800 -516.11473 -516.11473 -0.0011302083 0.059458219 -0.037418408 -0.025430436 -516.11473 0 1228900 -516.11473 -516.11473 6.4762841e-06 -1.0230722e-05 9.7321191e-06 1.9927455e-05 -516.11473 0 1228996 -516.11473 -516.11473 1.8579537e-08 -5.465284e-08 7.4986955e-08 3.5404497e-08 -516.11473 0 Loop time of 0.367157 on 1 procs for 442 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 = -516.114624939 -516.114732806 -516.114732806 Force two-norm initial, final = 0.160186 8.07841e-11 Force max component initial, final = 0.151657 5.92409e-11 Final line search alpha, max atom move = 1 5.92409e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31553 | 0.31553 | 0.31553 | 0.0 | 85.94 Neigh | 0.0094514 | 0.0094514 | 0.0094514 | 0.0 | 2.57 Comm | 0.010645 | 0.010645 | 0.010645 | 0.0 | 2.90 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.10 Other | | 0.03109 | | | 8.47 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 = 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 : 1228996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228996 -516.07551 -516.07551 191.9503 -391.44379 556.59367 410.70101 -516.07551 0 1229000 -516.07566 -516.07566 -212.46306 -436.13671 -166.48965 -34.762825 -516.07566 0 1229100 -516.07607 -516.07607 0.18497232 -0.78217957 0.72499073 0.61210579 -516.07607 0 1229200 -516.07607 -516.07607 0.90837891 1.5074746 -0.5378687 1.7555308 -516.07607 0 1229300 -516.07607 -516.07607 -0.026103268 0.41021403 -0.44898592 -0.039537912 -516.07607 0 1229400 -516.07607 -516.07607 -0.033536514 -0.038866821 -0.023711897 -0.038030824 -516.07607 0 1229431 -516.07607 -516.07607 0.01499028 0.00067789967 0.026206174 0.018086767 -516.07607 0 Loop time of 0.363686 on 1 procs for 435 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.075508579 -516.076069499 -516.076069499 Force two-norm initial, final = 0.636066 2.52665e-05 Force max component initial, final = 0.439725 2.07014e-05 Final line search alpha, max atom move = 1 2.07014e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30778 | 0.30778 | 0.30778 | 0.0 | 84.63 Neigh | 0.014611 | 0.014611 | 0.014611 | 0.0 | 4.02 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.11 Other | | 0.02992 | | | 8.23 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 : 1229431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229431 -516.02143 -516.02143 349.19891 -149.89235 550.06455 647.42452 -516.02143 0 1229500 -516.02263 -516.02263 2.3281793 5.1742199 -6.1843435 7.9946616 -516.02263 0 1229600 -516.02265 -516.02265 1.08619 0.95204079 1.1252311 1.181298 -516.02265 0 1229700 -516.02265 -516.02265 -0.17630945 -0.23517589 -0.087275635 -0.20647684 -516.02265 0 1229776 -516.02265 -516.02265 -0.0055983231 -0.0066986243 -0.0066078945 -0.0034884505 -516.02265 0 Loop time of 0.295575 on 1 procs for 345 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021427355 -516.022648225 -516.022648225 Force two-norm initial, final = 0.699421 1.13863e-05 Force max component initial, final = 0.511539 5.29445e-06 Final line search alpha, max atom move = 1 5.29445e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24537 | 0.24537 | 0.24537 | 0.0 | 83.02 Neigh | 0.016247 | 0.016247 | 0.016247 | 0.0 | 5.50 Comm | 0.0091965 | 0.0091965 | 0.0091965 | 0.0 | 3.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.11 Other | | 0.02439 | | | 8.25 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: 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 = 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 : 1229776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229776 -515.96641 -515.96641 509.56767 187.56231 518.84655 822.29415 -515.96641 0 1229800 -515.96811 -515.96811 -4.3545165 50.749477 -63.12937 -0.68365648 -515.96811 0 1229900 -515.96831 -515.96831 -3.1970573 -0.47827419 -4.9913855 -4.1215121 -515.96831 0 1230000 -515.96832 -515.96832 1.2094769 4.2461852 -0.3001448 -0.31760953 -515.96832 0 1230100 -515.96832 -515.96832 -0.0037901161 0.0015583748 0.0048459761 -0.017774699 -515.96832 0 1230200 -515.96832 -515.96832 -1.6480278e-06 -7.4580619e-05 7.720697e-05 -7.5704342e-06 -515.96832 0 1230203 -515.96832 -515.96832 7.1952562e-07 4.9696031e-06 4.0427005e-06 -6.8537267e-06 -515.96832 0 Loop time of 0.385671 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.966405888 -515.968315686 -515.968315686 Force two-norm initial, final = 0.805917 1.27514e-08 Force max component initial, final = 0.649841 5.4168e-09 Final line search alpha, max atom move = 1 5.4168e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31293 | 0.31293 | 0.31293 | 0.0 | 81.14 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 7.34 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03173 | | | 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: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1230203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230203 -515.92245 -515.92245 553.24458 339.22074 444.55793 875.95507 -515.92245 0 1230300 -515.92452 -515.92452 -2.4461144 -0.72136531 -2.4066485 -4.2103295 -515.92452 0 1230400 -515.92453 -515.92453 0.54524639 0.05097397 -0.12688426 1.7116495 -515.92453 0 1230500 -515.92453 -515.92453 0.25619548 0.29684506 0.44728189 0.024459482 -515.92453 0 1230582 -515.92453 -515.92453 0.021771379 0.015607863 0.031308018 0.018398256 -515.92453 0 Loop time of 0.38501 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92245091 -515.924529114 -515.924529114 Force two-norm initial, final = 0.843659 3.14021e-05 Force max component initial, final = 0.692468 2.47587e-05 Final line search alpha, max atom move = 1 2.47587e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30948 | 0.30948 | 0.30948 | 0.0 | 80.38 Neigh | 0.029355 | 0.029355 | 0.029355 | 0.0 | 7.62 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 3.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03327 | | | 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: 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 : 1230582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230582 -515.89042 -515.89042 323.3836 -77.93899 307.40357 740.68623 -515.89042 0 1230600 -515.89138 -515.89138 -161.36669 -93.616217 -281.56763 -108.91623 -515.89138 0 1230700 -515.8917 -515.8917 -0.25916946 11.31893 -4.0500902 -8.0463486 -515.8917 0 1230800 -515.89171 -515.89171 -1.3865417 0.094948411 -2.1670164 -2.0875572 -515.89171 0 1230900 -515.89171 -515.89171 1.4261922 1.5330651 1.3921352 1.3533762 -515.89171 0 1231000 -515.89171 -515.89171 -0.015360835 0.059453107 -0.013631582 -0.091904029 -515.89171 0 1231054 -515.89171 -515.89171 -0.004057343 -0.0062117659 -0.014615401 0.0086551376 -515.89171 0 Loop time of 0.491115 on 1 procs for 472 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 = -515.89041745 -515.891707523 -515.891707523 Force two-norm initial, final = 0.651796 1.54572e-05 Force max component initial, final = 0.585741 1.15603e-05 Final line search alpha, max atom move = 1 1.15603e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40447 | 0.40447 | 0.40447 | 0.0 | 82.36 Neigh | 0.027512 | 0.027512 | 0.027512 | 0.0 | 5.60 Comm | 0.015314 | 0.015314 | 0.015314 | 0.0 | 3.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.04313 | | | 8.78 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: 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 = 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 : 1231054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231054 -515.86467 -515.86467 228.18578 -192.23284 204.50795 672.28222 -515.86467 0 1231100 -515.86553 -515.86553 -30.403473 -39.521748 -17.028586 -34.660086 -515.86553 0 1231200 -515.86559 -515.86559 -1.7984621 0.093840683 -1.3631633 -4.1260636 -515.86559 0 1231300 -515.86559 -515.86559 0.62885885 0.64773405 0.57804915 0.66079334 -515.86559 0 1231400 -515.86559 -515.86559 -0.31038754 -0.27098459 -0.25561298 -0.40456506 -515.86559 0 1231500 -515.86559 -515.86559 -0.13128118 -0.15988563 -0.087129129 -0.14682878 -515.86559 0 1231600 -515.86559 -515.86559 0.00042745044 0.00025929314 -7.0963555e-05 0.0010940217 -515.86559 0 1231684 -515.86559 -515.86559 -0.00046997951 -0.00038722192 -0.00040685389 -0.00061586271 -515.86559 0 Loop time of 0.566628 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864669777 -515.865594947 -515.865594947 Force two-norm initial, final = 0.584792 8.7469e-07 Force max component initial, final = 0.531763 4.8709e-07 Final line search alpha, max atom move = 1 4.8709e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 83.79 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 4.56 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 3.08 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.04787 | | | 8.45 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: 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 = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231684 -515.84737 -515.84737 240.92456 -59.600397 124.29054 658.08354 -515.84737 0 1231700 -515.84791 -515.84791 -18.241306 -19.678907 -25.086936 -9.9580751 -515.84791 0 1231800 -515.84817 -515.84817 25.407146 15.007416 33.827954 27.386068 -515.84817 0 1231900 -515.84817 -515.84817 1.4472904 2.6214672 1.1506398 0.56976405 -515.84817 0 1232000 -515.84817 -515.84817 1.6712186 3.0533198 2.3455644 -0.38522844 -515.84817 0 1232100 -515.84817 -515.84817 0.10618401 0.069411792 0.13430222 0.11483801 -515.84817 0 1232192 -515.84817 -515.84817 0.061429886 0.036051219 0.06927467 0.078963769 -515.84817 0 Loop time of 0.441492 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847374242 -515.848173578 -515.848173578 Force two-norm initial, final = 0.537449 0.000101411 Force max component initial, final = 0.520622 6.24647e-05 Final line search alpha, max atom move = 1 6.24647e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36873 | 0.36873 | 0.36873 | 0.0 | 83.52 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 5.06 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 3.02 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.10 Other | | 0.0365 | | | 8.27 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: 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 : 1232192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232192 -515.84058 -515.84058 255.06515 78.647834 47.721223 638.82638 -515.84058 0 1232200 -515.8409 -515.8409 9.7363014 2.3291865 -40.650152 67.52987 -515.8409 0 1232300 -515.84124 -515.84124 -0.11592607 3.3729268 1.6464836 -5.3671886 -515.84124 0 1232400 -515.84124 -515.84124 -0.5690959 -0.10874572 -0.99390305 -0.60463892 -515.84124 0 1232500 -515.84124 -515.84124 0.55108345 0.76582448 0.59488098 0.29254489 -515.84124 0 1232600 -515.84124 -515.84124 -0.0042698283 0.00089623467 -0.0020503612 -0.011655358 -515.84124 0 1232629 -515.84124 -515.84124 0.00030886095 -0.0035128269 -0.0013227747 0.0057621845 -515.84124 0 Loop time of 0.379326 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 = -515.840577393 -515.84124358 -515.84124358 Force two-norm initial, final = 0.514084 6.61414e-06 Force max component initial, final = 0.505486 4.55912e-06 Final line search alpha, max atom move = 1 4.55912e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31886 | 0.31886 | 0.31886 | 0.0 | 84.06 Neigh | 0.0177 | 0.0177 | 0.0177 | 0.0 | 4.67 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 2.99 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.03095 | | | 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: 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 = 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 : 1232629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232629 -515.84444 -515.84444 252.64144 204.93895 -30.906541 583.89191 -515.84444 0 1232700 -515.84493 -515.84493 48.143081 47.960291 41.77932 54.689631 -515.84493 0 1232800 -515.84496 -515.84496 -0.55621068 -1.0473485 3.0936585 -3.714942 -515.84496 0 1232900 -515.84496 -515.84496 -0.54414724 -1.0371126 0.069926955 -0.66525605 -515.84496 0 1232988 -515.84496 -515.84496 0.010529122 0.018934401 -0.0042025334 0.016855497 -515.84496 0 Loop time of 0.321282 on 1 procs for 359 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 = -515.844443302 -515.844958483 -515.844958483 Force two-norm initial, final = 0.492941 2.15322e-05 Force max component initial, final = 0.462107 1.49871e-05 Final line search alpha, max atom move = 1 1.49871e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25884 | 0.25884 | 0.25884 | 0.0 | 80.57 Neigh | 0.026938 | 0.026938 | 0.026938 | 0.0 | 8.38 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 3.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.10 Other | | 0.02494 | | | 7.76 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: 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 = 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 : 1232988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232988 -515.85732 -515.85732 223.75273 313.89949 -96.880188 454.23889 -515.85732 0 1233000 -515.85749 -515.85749 14.061468 27.393605 36.513139 -21.722342 -515.85749 0 1233100 -515.85765 -515.85765 1.2700389 1.8235053 0.97138725 1.0152242 -515.85765 0 1233200 -515.85765 -515.85765 2.0188724 -0.58423556 4.0343972 2.6064555 -515.85765 0 1233300 -515.85765 -515.85765 -0.99051515 -1.6831402 -0.11996209 -1.1684432 -515.85765 0 1233400 -515.85765 -515.85765 -0.009772663 -0.034376289 -0.023966474 0.029024774 -515.85765 0 1233460 -515.85765 -515.85765 0.0068629911 0.0051336101 -0.00047543965 0.015930803 -515.85765 0 Loop time of 0.400317 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85731519 -515.857647964 -515.857647964 Force two-norm initial, final = 0.446896 2.18079e-05 Force max component initial, final = 0.359566 1.26104e-05 Final line search alpha, max atom move = 1 1.26104e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33614 | 0.33614 | 0.33614 | 0.0 | 83.97 Neigh | 0.018879 | 0.018879 | 0.018879 | 0.0 | 4.72 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 3.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.10 Other | | 0.03276 | | | 8.18 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 = 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 : 1233460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233460 -515.87686 -515.87686 4.4315338 106.35843 -202.14242 109.07859 -515.87686 0 1233500 -515.87707 -515.87707 -0.4602895 -0.23672695 -0.68859008 -0.45555146 -515.87707 0 1233600 -515.87707 -515.87707 -1.0981622 -0.58129797 -1.5479233 -1.1652654 -515.87707 0 1233700 -515.87707 -515.87707 -0.42566773 -0.29459987 -0.56829017 -0.41411316 -515.87707 0 1233800 -515.87707 -515.87707 -0.42885727 -0.28779437 -0.61891718 -0.37986026 -515.87707 0 1233900 -515.87707 -515.87707 -0.022369006 -0.038415111 -0.042066067 0.013374159 -515.87707 0 1234000 -515.87707 -515.87707 -0.00014363907 9.8345446e-05 -1.287648e-05 -0.00051638617 -515.87707 0 1234060 -515.87707 -515.87707 -7.1064922e-08 -6.02693e-08 2.5978176e-07 -4.1270722e-07 -515.87707 0 Loop time of 0.494446 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876860676 -515.87706791 -515.87706791 Force two-norm initial, final = 0.216871 2.05531e-09 Force max component initial, final = 0.16004 5.34445e-10 Final line search alpha, max atom move = 1 5.34445e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43526 | 0.43526 | 0.43526 | 0.0 | 88.03 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.32 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.11 Other | | 0.04298 | | | 8.69 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 = 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 : 1234060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234060 -515.90571 -515.90571 -338.89352 -346.82715 -332.74142 -337.11198 -515.90571 0 1234100 -515.90657 -515.90657 33.671613 56.089213 39.248015 5.6776104 -515.90657 0 1234200 -515.9066 -515.9066 0.28660484 -0.81388894 1.0934702 0.58023327 -515.9066 0 1234300 -515.9066 -515.9066 0.023635832 0.065645186 0.066471985 -0.061209675 -515.9066 0 1234400 -515.9066 -515.9066 0.0014962414 -0.0053475454 -0.0029429453 0.012779215 -515.9066 0 1234493 -515.9066 -515.9066 -8.6392264e-06 -0.00086317421 -0.00013987609 0.00097713262 -515.9066 0 Loop time of 0.380822 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.905712939 -515.906604984 -515.906604984 Force two-norm initial, final = 0.486278 1.04228e-06 Force max component initial, final = 0.274588 7.73492e-07 Final line search alpha, max atom move = 1 7.73492e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31437 | 0.31437 | 0.31437 | 0.0 | 82.55 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 5.95 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 3.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03169 | | | 8.32 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: 19510 ave 19510 max 19510 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 : 1234493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234493 -515.94402 -515.94402 -387.48063 -263.8981 -394.67207 -503.87171 -515.94402 0 1234500 -515.94484 -515.94484 -23.634414 -43.800566 -40.802335 13.699659 -515.94484 0 1234600 -515.94516 -515.94516 -8.8721166 -28.30985 10.545982 -8.8524811 -515.94516 0 1234700 -515.94517 -515.94517 2.8469307 6.3022142 0.18256624 2.0560116 -515.94517 0 1234800 -515.94517 -515.94517 -0.12760563 0.18609953 -0.053792093 -0.51512432 -515.94517 0 1234887 -515.94517 -515.94517 0.013711235 0.0037163609 0.034581753 0.0028355902 -515.94517 0 Loop time of 0.34611 on 1 procs for 394 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 = -515.944021174 -515.945168791 -515.945168791 Force two-norm initial, final = 0.568859 5.53991e-05 Force max component initial, final = 0.398828 2.73671e-05 Final line search alpha, max atom move = 1 2.73671e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28474 | 0.28474 | 0.28474 | 0.0 | 82.27 Neigh | 0.022607 | 0.022607 | 0.022607 | 0.0 | 6.53 Comm | 0.010696 | 0.010696 | 0.010696 | 0.0 | 3.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.11 Other | | 0.02763 | | | 7.98 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 = 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 : 1234887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234887 -515.98156 -515.98156 -283.20458 25.852699 -422.60238 -452.86405 -515.98156 0 1234900 -515.98219 -515.98219 26.425804 53.165807 21.755359 4.3562461 -515.98219 0 1235000 -515.98231 -515.98231 0.75358392 0.65360561 1.3169765 0.29016967 -515.98231 0 1235100 -515.98231 -515.98231 -0.0020178381 -0.39160097 -0.017057235 0.40260469 -515.98231 0 1235200 -515.98231 -515.98231 -0.019129027 -0.032562651 0.01030156 -0.035125991 -515.98231 0 1235300 -515.98231 -515.98231 -0.00032506386 0.00011510548 3.2395678e-06 -0.0010935366 -515.98231 0 1235400 -515.98231 -515.98231 1.398382e-08 -1.7142757e-07 1.2252643e-07 9.0852598e-08 -515.98231 0 1235450 -515.98231 -515.98231 1.6226341e-08 1.6545877e-08 1.7547018e-08 1.4586128e-08 -515.98231 0 Loop time of 0.487077 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.981564415 -515.982312123 -515.982312123 Force two-norm initial, final = 0.50553 2.72246e-11 Force max component initial, final = 0.358362 1.38848e-11 Final line search alpha, max atom move = 1 1.38848e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40659 | 0.40659 | 0.40659 | 0.0 | 83.48 Neigh | 0.02573 | 0.02573 | 0.02573 | 0.0 | 5.28 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 3.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.11 Other | | 0.03945 | | | 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: 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 = 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 : 1235450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235450 -516.00575 -516.00575 -143.07025 256.63842 -419.88346 -265.96572 -516.00575 0 1235500 -516.00602 -516.00602 14.51067 31.713771 13.582949 -1.7647112 -516.00602 0 1235600 -516.00603 -516.00603 0.024631615 -0.12663837 -0.080436741 0.28096995 -516.00603 0 1235700 -516.00603 -516.00603 0.0035604204 -0.0025993544 -0.010411775 0.023692391 -516.00603 0 1235800 -516.00603 -516.00603 0.056119233 0.072448894 -0.0058076817 0.10171649 -516.00603 0 1235809 -516.00603 -516.00603 -0.059139251 -0.086540313 -0.046705846 -0.044171593 -516.00603 0 Loop time of 0.301042 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.005754239 -516.006029905 -516.006029905 Force two-norm initial, final = 0.44795 8.544e-05 Force max component initial, final = 0.332209 6.84536e-05 Final line search alpha, max atom move = 1 6.84536e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25705 | 0.25705 | 0.25705 | 0.0 | 85.39 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 3.37 Comm | 0.0088072 | 0.0088072 | 0.0088072 | 0.0 | 2.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.10 Other | | 0.02467 | | | 8.19 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 = 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 : 1235809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235809 -516.00652 -516.00652 1.2895869 390.11625 -383.7841 -2.4633884 -516.00652 0 1235900 -516.00658 -516.00658 0.0087215508 0.0077018806 0.010257607 0.0082051649 -516.00658 0 1235966 -516.00658 -516.00658 -0.00010160488 -0.00059924603 -2.5173035e-05 0.00031960443 -516.00658 0 Loop time of 0.135537 on 1 procs for 157 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.006520219 -516.006579667 -516.006579667 Force two-norm initial, final = 0.432952 1.38477e-06 Force max component initial, final = 0.308634 4.73992e-07 Final line search alpha, max atom move = 1 4.73992e-07 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11974 | 0.11974 | 0.11974 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038505 | 0.0038505 | 0.0038505 | 0.0 | 2.84 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.12 Other | | 0.01177 | | | 8.68 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: 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 : 1235966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235966 -515.9774 -515.9774 145.74033 446.47096 -316.05081 306.80084 -515.9774 0 1236000 -515.97774 -515.97774 -10.234476 -4.8199813 -8.6255626 -17.257883 -515.97774 0 1236100 -515.97776 -515.97776 0.50248621 5.7645951 0.11885039 -4.3759868 -515.97776 0 1236200 -515.97776 -515.97776 0.24856478 0.32577192 0.21622095 0.20370148 -515.97776 0 1236300 -515.97776 -515.97776 0.058055678 -0.024638179 0.071178541 0.12762667 -515.97776 0 1236345 -515.97776 -515.97776 -0.02852432 -0.025045852 -0.034632818 -0.02589429 -515.97776 0 Loop time of 0.328843 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977396483 -515.977759465 -515.977759465 Force two-norm initial, final = 0.50266 4.18718e-05 Force max component initial, final = 0.353219 2.74065e-05 Final line search alpha, max atom move = 1 2.74065e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27914 | 0.27914 | 0.27914 | 0.0 | 84.89 Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 3.84 Comm | 0.0096726 | 0.0096726 | 0.0096726 | 0.0 | 2.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.11 Other | | 0.02699 | | | 8.21 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 = 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 : 1236345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236345 -515.91663 -515.91663 293.73082 465.64025 -208.41144 623.96366 -515.91663 0 1236400 -515.91799 -515.91799 -3.2721063 -0.048893787 -5.5614269 -4.2059982 -515.91799 0 1236500 -515.91802 -515.91802 0.28491419 0.13122474 -1.0826161 1.8061339 -515.91802 0 1236600 -515.91802 -515.91802 1.2933108 1.3889932 2.5990813 -0.10814216 -515.91802 0 1236700 -515.91802 -515.91802 0.18856081 1.4680913 -0.35787649 -0.54453233 -515.91802 0 1236800 -515.91802 -515.91802 0.43968879 0.369116 0.84773317 0.10221718 -515.91802 0 1236900 -515.91802 -515.91802 0.10187573 0.25329634 -0.039396322 0.091727165 -515.91802 0 1236916 -515.91802 -515.91802 0.072378413 0.13140605 0.088711338 -0.0029821432 -515.91802 0 Loop time of 0.493323 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916629845 -515.918020154 -515.918020154 Force two-norm initial, final = 0.65954 0.000135249 Force max component initial, final = 0.493678 0.000103972 Final line search alpha, max atom move = 1 0.000103972 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41793 | 0.41793 | 0.41793 | 0.0 | 84.72 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 4.03 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 2.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04043 | | | 8.19 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 = 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 : 1236916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236916 -515.82822 -515.82822 409.05629 455.18646 -87.107946 859.09037 -515.82822 0 1237000 -515.83134 -515.83134 -3.6536739 -6.432748 7.2756343 -11.803908 -515.83134 0 1237100 -515.83137 -515.83137 -0.34210601 -0.37290426 -0.310987 -0.34242677 -515.83137 0 1237200 -515.83137 -515.83137 -0.029862948 -0.055578556 0.04884099 -0.082851279 -515.83137 0 1237300 -515.83137 -515.83137 -1.4581486e-05 -0.00012671882 0.00010238277 -1.9408403e-05 -515.83137 0 1237353 -515.83137 -515.83137 5.1009447e-06 5.8375085e-06 3.7718934e-06 5.6934323e-06 -515.83137 0 Loop time of 0.381432 on 1 procs for 437 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 = -515.828219958 -515.831367789 -515.831367789 Force two-norm initial, final = 0.812448 7.35407e-09 Force max component initial, final = 0.67983 4.62043e-09 Final line search alpha, max atom move = 1 4.62043e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 82.51 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 6.33 Comm | 0.011714 | 0.011714 | 0.011714 | 0.0 | 3.07 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.10 Other | | 0.03042 | | | 7.97 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 = 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 : 1237353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237353 -515.72119 -515.72119 504.30594 435.37234 39.589413 1037.9561 -515.72119 0 1237400 -515.72605 -515.72605 -16.796544 1.548856 -84.41026 32.471774 -515.72605 0 1237500 -515.7263 -515.7263 4.3903524 1.333105 13.366068 -1.528116 -515.7263 0 1237600 -515.7263 -515.7263 -0.17995551 1.5452598 -0.13365539 -1.9514709 -515.7263 0 1237700 -515.7263 -515.7263 -0.010619712 -0.13751854 0.17537955 -0.069720143 -515.7263 0 1237800 -515.7263 -515.7263 0.023229884 0.028706413 0.022679598 0.01830364 -515.7263 0 1237828 -515.7263 -515.7263 0.00055395495 0.0060363444 -0.0049418673 0.00056738771 -515.7263 0 Loop time of 0.423035 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721192486 -515.72629997 -515.72629997 Force two-norm initial, final = 0.947844 6.45134e-06 Force max component initial, final = 0.821638 4.78e-06 Final line search alpha, max atom move = 1 4.78e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34819 | 0.34819 | 0.34819 | 0.0 | 82.31 Neigh | 0.027046 | 0.027046 | 0.027046 | 0.0 | 6.39 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 3.10 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.10 Other | | 0.03416 | | | 8.07 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: 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 = 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 : 1237828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237828 -515.60465 -515.60465 498.96923 275.88422 85.94136 1135.0821 -515.60465 0 1237900 -515.61092 -515.61092 -52.898649 62.017899 -65.062495 -155.65135 -515.61092 0 1238000 -515.61105 -515.61105 4.5926914 6.1278853 1.1380886 6.5121003 -515.61105 0 1238100 -515.61105 -515.61105 1.3924286 0.34308839 1.6428059 2.1913916 -515.61105 0 1238200 -515.61105 -515.61105 0.10355228 0.090582569 0.40176487 -0.18169059 -515.61105 0 1238300 -515.61105 -515.61105 -0.027379281 -0.023900061 -0.063315647 0.0050778641 -515.61105 0 1238311 -515.61105 -515.61105 -0.014041059 -0.033958599 0.018544243 -0.026708822 -515.61105 0 Loop time of 0.420974 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604654709 -515.611047304 -515.611047304 Force two-norm initial, final = 0.994279 3.77563e-05 Force max component initial, final = 0.898891 2.6905e-05 Final line search alpha, max atom move = 1 2.6905e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35335 | 0.35335 | 0.35335 | 0.0 | 83.94 Neigh | 0.020059 | 0.020059 | 0.020059 | 0.0 | 4.76 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 2.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.03444 | | | 8.18 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: 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 = 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 : 1238311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238311 -515.48151 -515.48151 355.54704 -77.350121 24.912094 1119.0792 -515.48151 0 1238400 -515.48789 -515.48789 -36.079268 -29.602204 -3.7090555 -74.926544 -515.48789 0 1238500 -515.48795 -515.48795 1.7016554 4.3359004 -2.1084054 2.8774714 -515.48795 0 1238600 -515.48796 -515.48796 -1.4459427 -1.9807302 -0.75608599 -1.601012 -515.48796 0 1238700 -515.48796 -515.48796 0.026318367 -0.069682265 0.22381651 -0.075179148 -515.48796 0 1238800 -515.48796 -515.48796 -0.0035554936 -0.041063426 0.0075479317 0.022849014 -515.48796 0 1238807 -515.48796 -515.48796 0.011648923 0.0048192105 0.010834989 0.01929257 -515.48796 0 Loop time of 0.495785 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 = -515.481507476 -515.487956131 -515.487956131 Force two-norm initial, final = 0.957917 1.82869e-05 Force max component initial, final = 0.886613 1.52836e-05 Final line search alpha, max atom move = 1 1.52836e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39788 | 0.39788 | 0.39788 | 0.0 | 80.25 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 8.32 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 3.17 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.11 Other | | 0.04033 | | | 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: 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 = 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 : 1238807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238807 -515.35305 -515.35305 333.71231 -216.94821 71.566216 1146.5189 -515.35305 0 1238900 -515.35987 -515.35987 -35.177498 -62.854964 -26.352531 -16.325 -515.35987 0 1239000 -515.35992 -515.35992 -0.40038709 -0.61148065 -0.51314781 -0.076532804 -515.35992 0 1239100 -515.35992 -515.35992 -1.8387898 -3.2471898 -0.98359262 -1.2855869 -515.35992 0 1239200 -515.35992 -515.35992 -1.3227971 -5.6943244 0.056761854 1.6691713 -515.35992 0 1239300 -515.35993 -515.35993 0.016069175 0.047703182 -0.012106956 0.012611298 -515.35993 0 1239367 -515.35993 -515.35993 -0.0046657881 -0.0080925339 -0.0062957995 0.00039096904 -515.35993 0 Loop time of 0.523477 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 = -515.353053866 -515.35992507 -515.35992507 Force two-norm initial, final = 0.99453 1.61675e-05 Force max component initial, final = 0.908703 6.41789e-06 Final line search alpha, max atom move = 1 6.41789e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42684 | 0.42684 | 0.42684 | 0.0 | 81.54 Neigh | 0.037231 | 0.037231 | 0.037231 | 0.0 | 7.11 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.0424 | | | 8.10 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 = 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 : 1239367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239367 -515.22697 -515.22697 377.1401 -209.71565 159.21324 1181.9227 -515.22697 0 1239400 -515.23351 -515.23351 -38.887848 30.715914 -102.56339 -44.816071 -515.23351 0 1239500 -515.23416 -515.23416 33.872347 20.184075 19.324909 62.108056 -515.23416 0 1239600 -515.23418 -515.23418 -0.77684578 -2.4190232 -3.6679916 3.7564774 -515.23418 0 1239700 -515.23418 -515.23418 0.10517822 0.15079343 -0.091925499 0.25666674 -515.23418 0 1239800 -515.23418 -515.23418 0.1475972 0.13154936 0.14290407 0.16833817 -515.23418 0 1239858 -515.23418 -515.23418 -1.1941809e-05 0.00022874602 0.00039847723 -0.00066304867 -515.23418 0 Loop time of 0.446926 on 1 procs for 491 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 = -515.226965393 -515.23417921 -515.23417921 Force two-norm initial, final = 1.02567 1.52799e-06 Force max component initial, final = 0.937151 5.25707e-07 Final line search alpha, max atom move = 1 5.25707e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 79.45 Neigh | 0.042358 | 0.042358 | 0.042358 | 0.0 | 9.48 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 3.23 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.10 Other | | 0.0345 | | | 7.72 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 = 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 : 1239858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239858 -515.1105 -515.1105 414.40002 -152.70932 211.92293 1183.9865 -515.1105 0 1239900 -515.11679 -515.11679 4.1681824 -44.886044 48.44398 8.9466116 -515.11679 0 1240000 -515.11753 -515.11753 -2.0903916 -11.73879 -8.092654 13.560269 -515.11753 0 1240100 -515.11754 -515.11754 0.49787479 0.27907196 0.65130955 0.56324285 -515.11754 0 1240200 -515.11754 -515.11754 -0.040990808 -0.30885737 0.10967332 0.076211625 -515.11754 0 1240300 -515.11754 -515.11754 -0.00021389683 -0.00062051161 -0.00057005304 0.00054887417 -515.11754 0 1240334 -515.11754 -515.11754 -2.8788042e-05 -4.4187459e-05 -4.2841339e-05 6.6467057e-07 -515.11754 0 Loop time of 0.441408 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11049627 -515.117535572 -515.117535572 Force two-norm initial, final = 1.02191 8.83906e-08 Force max component initial, final = 0.939236 3.50771e-08 Final line search alpha, max atom move = 1 3.50771e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34844 | 0.34844 | 0.34844 | 0.0 | 78.94 Neigh | 0.044142 | 0.044142 | 0.044142 | 0.0 | 10.00 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.22 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.10 Other | | 0.03412 | | | 7.73 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 = 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 : 1240334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240334 -515.00887 -515.00887 434.85123 -46.645491 197.91084 1153.2883 -515.00887 0 1240400 -515.01507 -515.01507 20.612731 46.120593 9.9584449 5.7591553 -515.01507 0 1240500 -515.01527 -515.01527 -1.7351028 -0.50106387 -3.3978748 -1.3063697 -515.01527 0 1240600 -515.01527 -515.01527 1.9106166 2.2163765 1.5091382 2.0063351 -515.01527 0 1240700 -515.01527 -515.01527 0.84419236 -1.72231 1.5595496 2.6953375 -515.01527 0 1240800 -515.01527 -515.01527 0.004022333 0.040973105 0.0031130508 -0.032019156 -515.01527 0 1240900 -515.01527 -515.01527 0.00053266732 -0.0037056322 0.0028093443 0.0024942899 -515.01527 0 1240909 -515.01527 -515.01527 -0.0001789887 -0.00032568239 -0.00017188014 -3.9403567e-05 -515.01527 0 Loop time of 0.567407 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008872016 -515.015271348 -515.015271348 Force two-norm initial, final = 0.981977 4.21151e-07 Force max component initial, final = 0.915363 2.58657e-07 Final line search alpha, max atom move = 1 2.58657e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46247 | 0.46247 | 0.46247 | 0.0 | 81.51 Neigh | 0.038835 | 0.038835 | 0.038835 | 0.0 | 6.84 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 3.12 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.10 Other | | 0.04768 | | | 8.40 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: 19494 ave 19494 max 19494 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 : 1240909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240909 -514.92586 -514.92586 450.04869 114.14652 129.34151 1106.6581 -514.92586 0 1241000 -514.93139 -514.93139 -5.7611805 45.966976 -68.915996 5.6654783 -514.93139 0 1241100 -514.93146 -514.93146 3.5421421 4.1761107 1.9165242 4.5337915 -514.93146 0 1241200 -514.93146 -514.93146 0.39132721 -0.50690727 1.0943216 0.58656729 -514.93146 0 1241300 -514.93146 -514.93146 -0.013057324 -0.018389313 -0.018182987 -0.0025996717 -514.93146 0 1241350 -514.93146 -514.93146 0.0018727373 0.0010514734 0.0013053477 0.0032613907 -514.93146 0 Loop time of 0.456943 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 = -514.925859476 -514.931460125 -514.931460125 Force two-norm initial, final = 0.932832 2.96491e-06 Force max component initial, final = 0.878827 2.59001e-06 Final line search alpha, max atom move = 1 2.59001e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3617 | 0.3617 | 0.3617 | 0.0 | 79.16 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 9.15 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 3.26 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03801 | | | 8.32 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 = 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 : 1241350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241350 -514.86484 -514.86484 473.28211 303.19907 58.359779 1058.2875 -514.86484 0 1241400 -514.86922 -514.86922 -8.7736986 33.213827 15.641008 -75.175931 -514.86922 0 1241500 -514.86966 -514.86966 1.9796702 1.9519976 1.1965103 2.7905027 -514.86966 0 1241600 -514.86967 -514.86967 1.3399393 1.6000859 -0.41434061 2.8340726 -514.86967 0 1241700 -514.86967 -514.86967 0.83356654 -0.51852652 1.3241553 1.6950709 -514.86967 0 1241800 -514.86967 -514.86967 0.044088803 -0.028908066 0.019705954 0.14146852 -514.86967 0 1241900 -514.86967 -514.86967 -0.065234997 -0.069469548 -0.060459015 -0.065776429 -514.86967 0 1241901 -514.86967 -514.86967 0.0071260051 0.0025704094 -0.00054838597 0.019355992 -514.86967 0 Loop time of 0.560833 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864844467 -514.869666739 -514.869666739 Force two-norm initial, final = 0.909117 3.38067e-05 Force max component initial, final = 0.840878 1.53802e-05 Final line search alpha, max atom move = 1 1.53802e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 80.49 Neigh | 0.043441 | 0.043441 | 0.043441 | 0.0 | 7.75 Comm | 0.017919 | 0.017919 | 0.017919 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.10 Other | | 0.04739 | | | 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 = 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 : 1241901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241901 -514.82698 -514.82698 414.74603 297.20267 12.153207 934.88222 -514.82698 0 1242000 -514.83028 -514.83028 9.3149034 12.462397 6.2826656 9.1996477 -514.83028 0 1242100 -514.83037 -514.83037 0.32963077 6.2065286 0.23596333 -5.4535996 -514.83037 0 1242200 -514.83037 -514.83037 -0.057507851 -1.2121062 0.31759392 0.72198874 -514.83037 0 1242297 -514.83037 -514.83037 0.021663885 -0.028923756 0.065222945 0.028692466 -514.83037 0 Loop time of 0.397155 on 1 procs for 396 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 = -514.826981857 -514.830368241 -514.830368241 Force two-norm initial, final = 0.802693 6.1392e-05 Force max component initial, final = 0.743243 5.18819e-05 Final line search alpha, max atom move = 1 5.18819e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31446 | 0.31446 | 0.31446 | 0.0 | 79.18 Neigh | 0.037366 | 0.037366 | 0.037366 | 0.0 | 9.41 Comm | 0.01291 | 0.01291 | 0.01291 | 0.0 | 3.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03196 | | | 8.05 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: 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 = 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 : 1242297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242297 -514.80544 -514.80544 236.09714 18.361224 8.6679545 681.26225 -514.80544 0 1242300 -514.80556 -514.80556 265.41134 154.7127 162.67152 478.8498 -514.80556 0 1242400 -514.80697 -514.80697 -9.2315573 -12.506521 -26.360129 11.171978 -514.80697 0 1242500 -514.80697 -514.80697 0.15497732 -0.15927096 1.3057967 -0.68159376 -514.80697 0 1242600 -514.80697 -514.80697 0.82619069 1.0495856 0.66496629 0.76402013 -514.80697 0 1242700 -514.80697 -514.80697 -0.38249294 -0.56175866 -0.24096875 -0.34475141 -514.80697 0 1242800 -514.80697 -514.80697 -0.13018996 -0.14426686 -0.14885361 -0.097449403 -514.80697 0 1242870 -514.80697 -514.80697 -0.06753341 -0.07851795 -0.039309049 -0.084773231 -514.80697 0 Loop time of 0.5803 on 1 procs for 573 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 = -514.805442729 -514.806972429 -514.806972429 Force two-norm initial, final = 0.554944 0.000105286 Force max component initial, final = 0.541873 6.74248e-05 Final line search alpha, max atom move = 1 6.74248e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48176 | 0.48176 | 0.48176 | 0.0 | 83.02 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 5.12 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.05047 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1242870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242870 -514.79407 -514.79407 143.1525 1.3967595 2.9794692 425.08126 -514.79407 0 1242900 -514.79453 -514.79453 -82.663896 -156.54382 -46.951731 -44.496136 -514.79453 0 1243000 -514.7946 -514.7946 -0.50425543 4.0181624 -4.6985059 -0.83242281 -514.7946 0 1243100 -514.7946 -514.7946 -0.34166894 -0.22642169 -1.3419989 0.54341377 -514.7946 0 1243200 -514.7946 -514.7946 0.47945362 0.20290279 0.73380854 0.50164953 -514.7946 0 1243300 -514.7946 -514.7946 0.044555327 0.059437128 0.048293493 0.025935362 -514.7946 0 1243380 -514.7946 -514.7946 0.00088907731 0.0022854004 0.00060701918 -0.00022518762 -514.7946 0 Loop time of 0.513853 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.794074996 -514.794601834 -514.794601834 Force two-norm initial, final = 0.344948 2.13745e-06 Force max component initial, final = 0.338207 1.81866e-06 Final line search alpha, max atom move = 1 1.81866e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4279 | 0.4279 | 0.4279 | 0.0 | 83.27 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 4.91 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04443 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1243380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243380 -514.79175 -514.79175 35.537703 8.7636201 -5.9114634 103.76095 -514.79175 0 1243400 -514.79178 -514.79178 8.1193258 22.161908 -2.5033709 4.6994402 -514.79178 0 1243500 -514.79178 -514.79178 4.7518308 2.7583459 3.4994538 7.9976927 -514.79178 0 1243600 -514.79178 -514.79178 1.3435244 3.1060578 0.022105617 0.90240975 -514.79178 0 1243700 -514.79178 -514.79178 0.47199456 0.27783736 0.52855534 0.60959098 -514.79178 0 1243800 -514.79178 -514.79178 -0.088725261 -0.0028739867 -0.2916991 0.028397308 -514.79178 0 1243900 -514.79178 -514.79178 -0.0039963098 -0.0071384796 0.0022043221 -0.0070547719 -514.79178 0 1243941 -514.79178 -514.79178 0.00061405069 0.00040438648 0.0014820055 -4.4239922e-05 -514.79178 0 Loop time of 0.515536 on 1 procs for 561 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 = -514.79175342 -514.791783239 -514.791783239 Force two-norm initial, final = 0.0845831 1.36444e-06 Force max component initial, final = 0.082569 1.17938e-06 Final line search alpha, max atom move = 1 1.17938e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44668 | 0.44668 | 0.44668 | 0.0 | 86.64 Neigh | 0.0072703 | 0.0072703 | 0.0072703 | 0.0 | 1.41 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.04596 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1243941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243941 -514.79768 -514.79768 -73.571504 10.827512 -16.91747 -214.62456 -514.79768 0 1244000 -514.7978 -514.7978 -2.1888435 2.517639 -12.642145 3.5579752 -514.7978 0 1244100 -514.79781 -514.79781 -0.40675582 -2.7834021 -1.2457003 2.8088349 -514.79781 0 1244200 -514.79781 -514.79781 0.41010317 1.0509156 -1.7931616 1.9725555 -514.79781 0 1244300 -514.79781 -514.79781 -0.047310626 0.16365711 -0.14741655 -0.15817244 -514.79781 0 1244400 -514.79781 -514.79781 -0.0081640015 -0.0098548898 -0.0090190807 -0.005618034 -514.79781 0 1244500 -514.79781 -514.79781 -7.7170346e-07 -1.4666563e-06 2.2387e-06 -3.0871541e-06 -514.79781 0 1244503 -514.79781 -514.79781 7.8170754e-06 6.4475812e-05 -1.3445323e-05 -2.7579263e-05 -514.79781 0 Loop time of 0.506067 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797676918 -514.797808362 -514.797808362 Force two-norm initial, final = 0.17487 5.86272e-08 Force max component initial, final = 0.170797 5.13043e-08 Final line search alpha, max atom move = 1 5.13043e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43079 | 0.43079 | 0.43079 | 0.0 | 85.12 Neigh | 0.016242 | 0.016242 | 0.016242 | 0.0 | 3.21 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04343 | | | 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 = 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 : 1244503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244503 -514.81215 -514.81215 -163.10166 17.044495 -28.276417 -478.07305 -514.81215 0 1244600 -514.81289 -514.81289 -0.30819091 -5.2837508 1.9711677 2.3880104 -514.81289 0 1244700 -514.8129 -514.8129 -0.25192538 -3.7338943 -0.85927509 3.8373932 -514.8129 0 1244800 -514.8129 -514.8129 -0.18998864 0.3863802 -0.26555439 -0.69079172 -514.8129 0 1244900 -514.8129 -514.8129 -0.00031069263 -0.002489451 0.0065374738 -0.0049801006 -514.8129 0 1244972 -514.8129 -514.8129 -0.00022454561 -0.00023444968 -0.00019462687 -0.00024456029 -514.8129 0 Loop time of 0.470842 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812147268 -514.812895501 -514.812895501 Force two-norm initial, final = 0.389635 4.52027e-07 Force max component initial, final = 0.380415 1.94611e-07 Final line search alpha, max atom move = 1 1.94611e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 81.58 Neigh | 0.030927 | 0.030927 | 0.030927 | 0.0 | 6.57 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 3.15 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.0404 | | | 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: 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 = 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 : 1244972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244972 -514.83667 -514.83667 -278.16086 -65.514275 -37.484041 -731.48426 -514.83667 0 1245000 -514.83847 -514.83847 -66.959785 -7.6554757 -114.92922 -78.294663 -514.83847 0 1245100 -514.83877 -514.83877 -5.8161688 -0.2629465 -7.9658958 -9.219664 -514.83877 0 1245200 -514.83877 -514.83877 0.44545861 -0.17163649 1.4665665 0.041445786 -514.83877 0 1245300 -514.83877 -514.83877 -0.13178032 -0.65252599 -0.99377343 1.2509585 -514.83877 0 1245400 -514.83877 -514.83877 -0.072381001 -0.17045137 0.45179685 -0.49848848 -514.83877 0 1245422 -514.83877 -514.83877 0.05501295 0.04945142 0.062213773 0.053373656 -514.83877 0 Loop time of 0.455498 on 1 procs for 450 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 = -514.836672764 -514.838770811 -514.838770811 Force two-norm initial, final = 0.599629 9.2859e-05 Force max component initial, final = 0.58194 4.94744e-05 Final line search alpha, max atom move = 1 4.94744e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36623 | 0.36623 | 0.36623 | 0.0 | 80.40 Neigh | 0.035352 | 0.035352 | 0.035352 | 0.0 | 7.76 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03885 | | | 8.53 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: 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 = 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 : 1245422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245422 -514.87823 -514.87823 -476.96835 -347.89169 -46.905513 -1036.1078 -514.87823 0 1245500 -514.88284 -514.88284 -28.81234 -15.815674 -22.597751 -48.023594 -514.88284 0 1245600 -514.88303 -514.88303 0.524594 4.9693223 5.875267 -9.2708073 -514.88303 0 1245700 -514.88304 -514.88304 0.18567401 -0.14789285 0.29713673 0.40777814 -514.88304 0 1245800 -514.88304 -514.88304 0.19513485 -0.042814162 0.28000272 0.34821599 -514.88304 0 1245900 -514.88304 -514.88304 0.019230131 0.010600815 -0.01928999 0.066379569 -514.88304 0 1245989 -514.88304 -514.88304 -0.016984857 -0.011386064 -0.02047865 -0.019089858 -514.88304 0 Loop time of 0.600635 on 1 procs for 567 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 = -514.878226191 -514.883038295 -514.883038295 Force two-norm initial, final = 0.893199 2.43127e-05 Force max component initial, final = 0.823965 1.62742e-05 Final line search alpha, max atom move = 1 1.62742e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 78.39 Neigh | 0.058587 | 0.058587 | 0.058587 | 0.0 | 9.75 Comm | 0.019999 | 0.019999 | 0.019999 | 0.0 | 3.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.05048 | | | 8.40 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 = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245989 -514.94484 -514.94484 -538.50914 -295.91096 -101.57659 -1218.0399 -514.94484 0 1246000 -514.94881 -514.94881 115.71245 225.71426 58.256041 63.16704 -514.94881 0 1246100 -514.95124 -514.95124 -5.7837797 -8.5209625 -43.834933 35.004556 -514.95124 0 1246200 -514.95134 -514.95134 0.59365635 -21.082496 -23.430498 46.293963 -514.95134 0 1246300 -514.9514 -514.9514 -13.627427 8.3734205 -22.233496 -27.022205 -514.9514 0 1246400 -514.95144 -514.95144 -7.3114779 -13.579896 -4.6743292 -3.6802086 -514.95144 0 1246500 -514.95144 -514.95144 0.34235077 -1.9637349 2.7940933 0.19669393 -514.95144 0 1246600 -514.95144 -514.95144 -0.15910011 0.72077554 -0.032659935 -1.1654159 -514.95144 0 1246700 -514.95144 -514.95144 0.00018873331 -0.194205 0.040945698 0.1538255 -514.95144 0 1246800 -514.95144 -514.95144 -0.037562696 -0.044152989 -0.032575566 -0.035959533 -514.95144 0 1246900 -514.95144 -514.95144 -0.0052525128 -0.028435856 -0.028480914 0.041159231 -514.95144 0 1246905 -514.95144 -514.95144 0.0019900653 0.017130236 -0.047072168 0.035912128 -514.95144 0 Loop time of 1.07658 on 1 procs for 916 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 = -514.944838174 -514.951444037 -514.951444037 Force two-norm initial, final = 1.03118 5.01309e-05 Force max component initial, final = 0.968022 3.73835e-05 Final line search alpha, max atom move = 1 3.73835e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80891 | 0.80891 | 0.80891 | 0.0 | 75.14 Neigh | 0.14532 | 0.14532 | 0.14532 | 0.0 | 13.50 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 3.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.09 Other | | 0.08785 | | | 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: 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 = 282 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246905 -515.03481 -515.03481 -540.64229 -115.30592 -175.61077 -1331.0102 -515.03481 0 1247000 -515.04228 -515.04228 -36.144875 -17.788528 -62.148779 -28.497319 -515.04228 0 1247100 -515.04233 -515.04233 12.877128 4.0254373 28.627822 5.9781262 -515.04233 0 1247200 -515.04233 -515.04233 -2.0875658 -0.17282049 -4.1531161 -1.9367609 -515.04233 0 1247300 -515.04233 -515.04233 -0.14737903 -0.12566437 -0.18981581 -0.12665691 -515.04233 0 1247365 -515.04233 -515.04233 0.0018083002 0.0095532157 -0.0018437565 -0.0022845588 -515.04233 0 Loop time of 0.476495 on 1 procs for 460 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 = -515.034811633 -515.042331155 -515.042331155 Force two-norm initial, final = 1.10996 1.25393e-05 Force max component initial, final = 1.05706 7.5813e-06 Final line search alpha, max atom move = 1 7.5813e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37274 | 0.37274 | 0.37274 | 0.0 | 78.22 Neigh | 0.048431 | 0.048431 | 0.048431 | 0.0 | 10.16 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 3.34 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.03885 | | | 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: 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 = 113 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 : 1247365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247365 -515.14355 -515.14355 -551.2611 18.473203 -240.70341 -1431.5531 -515.14355 0 1247400 -515.15085 -515.15085 209.82699 131.61436 162.18908 335.67753 -515.15085 0 1247500 -515.15188 -515.15188 -28.17141 -54.631768 -22.887874 -6.9945885 -515.15188 0 1247600 -515.15189 -515.15189 -1.8290103 -3.0820181 -0.73025045 -1.6747624 -515.15189 0 1247700 -515.15189 -515.15189 -0.93083484 0.05980946 -1.8177505 -1.0345635 -515.15189 0 1247800 -515.15189 -515.15189 0.65536651 -0.25667191 0.40203168 1.8207398 -515.15189 0 1247900 -515.15189 -515.15189 0.34411384 0.51883402 0.7256541 -0.2121466 -515.15189 0 1248000 -515.15189 -515.15189 0.66221302 0.30284329 -0.048023571 1.7318193 -515.15189 0 1248100 -515.15189 -515.15189 0.13511205 0.046462727 0.62650995 -0.26763654 -515.15189 0 1248200 -515.15189 -515.15189 0.26356724 0.037508487 0.24896604 0.50422718 -515.15189 0 1248300 -515.15189 -515.15189 0.32629919 0.34104692 0.44102858 0.19682208 -515.15189 0 1248311 -515.15189 -515.15189 -0.0504703 -0.05374788 -0.059389877 -0.038273144 -515.15189 0 Loop time of 0.940315 on 1 procs for 946 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 = -515.143547956 -515.151890678 -515.151890678 Force two-norm initial, final = 1.19931 9.45909e-05 Force max component initial, final = 1.13616 4.71121e-05 Final line search alpha, max atom move = 1 4.71121e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77524 | 0.77524 | 0.77524 | 0.0 | 82.45 Neigh | 0.053014 | 0.053014 | 0.053014 | 0.0 | 5.64 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 3.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.11 Other | | 0.08167 | | | 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: 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 = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248311 -515.26641 -515.26641 -546.87104 98.48225 -240.57482 -1498.5205 -515.26641 0 1248400 -515.27507 -515.27507 -14.635052 -24.747525 -23.573708 4.4160779 -515.27507 0 1248500 -515.27522 -515.27522 -3.1043484 -2.5734465 -10.722229 3.9826299 -515.27522 0 1248600 -515.27522 -515.27522 2.9059126 -1.4094317 1.9680766 8.159093 -515.27522 0 1248700 -515.27522 -515.27522 -0.1066215 -0.044264659 0.036441282 -0.31204112 -515.27522 0 1248800 -515.27522 -515.27522 -0.0013394947 -0.018176359 -0.020169465 0.03432734 -515.27522 0 1248900 -515.27522 -515.27522 0.0091892235 0.004365861 0.003824784 0.019377026 -515.27522 0 1248951 -515.27522 -515.27522 -0.00040336527 -0.00078968081 9.5941211e-05 -0.00051635622 -515.27522 0 Loop time of 0.627588 on 1 procs for 640 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 = -515.266412433 -515.275223071 -515.275223071 Force two-norm initial, final = 1.25937 8.18614e-07 Force max component initial, final = 1.18856 6.25847e-07 Final line search alpha, max atom move = 1 6.25847e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50766 | 0.50766 | 0.50766 | 0.0 | 80.89 Neigh | 0.045948 | 0.045948 | 0.045948 | 0.0 | 7.32 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 3.24 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.0529 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1248951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248951 -515.39696 -515.39696 -522.38384 129.72019 -175.74868 -1521.123 -515.39696 0 1249000 -515.40526 -515.40526 -104.89457 -110.60571 -164.04255 -40.035439 -515.40526 0 1249100 -515.40588 -515.40588 -2.6098646 -0.89929717 13.224475 -20.154772 -515.40588 0 1249200 -515.4059 -515.4059 -2.3119352 -5.6495897 -3.4625117 2.1762958 -515.4059 0 1249300 -515.4059 -515.4059 2.5788792 6.0165514 4.2507128 -2.5306268 -515.4059 0 1249400 -515.4059 -515.4059 -0.12612788 0.087117262 -0.27032051 -0.19518039 -515.4059 0 1249500 -515.4059 -515.4059 0.024714789 0.011628223 0.04786509 0.014651053 -515.4059 0 1249528 -515.4059 -515.4059 0.0047371453 0.032393681 -0.030292166 0.01210992 -515.4059 0 Loop time of 0.551694 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.396964757 -515.405899852 -515.405899852 Force two-norm initial, final = 1.27507 3.82939e-05 Force max component initial, final = 1.20579 2.56591e-05 Final line search alpha, max atom move = 1 2.56591e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43438 | 0.43438 | 0.43438 | 0.0 | 78.74 Neigh | 0.053766 | 0.053766 | 0.053766 | 0.0 | 9.75 Comm | 0.018321 | 0.018321 | 0.018321 | 0.0 | 3.32 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.04454 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249528 -515.52906 -515.52906 -585.92604 56.330975 -82.320403 -1731.7887 -515.52906 0 1249600 -515.53963 -515.53963 -46.094676 -17.298996 -73.525455 -47.459579 -515.53963 0 1249700 -515.53997 -515.53997 2.039222 -1.6010301 10.644641 -2.9259444 -515.53997 0 1249800 -515.53998 -515.53998 0.44780889 0.68784954 0.69581341 -0.04023628 -515.53998 0 1249900 -515.53998 -515.53998 0.13739941 -0.12504881 0.4497299 0.087517134 -515.53998 0 1250000 -515.53998 -515.53998 0.0042162428 -0.0015012758 0.0081987631 0.0059512411 -515.53998 0 1250100 -515.53998 -515.53998 0.0063921033 -0.013597654 0.018270112 0.014503852 -515.53998 0 1250200 -515.53998 -515.53998 0.0013109316 -0.0037825086 0.0033264595 0.0043888437 -515.53998 0 1250229 -515.53998 -515.53998 -0.0013029582 -0.0010799693 -0.0014336984 -0.0013952068 -515.53998 0 Loop time of 0.632018 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529064427 -515.539977188 -515.539977188 Force two-norm initial, final = 1.42949 2.38463e-06 Force max component initial, final = 1.37207 1.13527e-06 Final line search alpha, max atom move = 1 1.13527e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52392 | 0.52392 | 0.52392 | 0.0 | 82.90 Neigh | 0.034291 | 0.034291 | 0.034291 | 0.0 | 5.43 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 3.13 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.11 Other | | 0.0532 | | | 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: 19510 ave 19510 max 19510 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 : 1250229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250229 -515.66532 -515.66532 -752.0395 -221.61998 -73.198471 -1961.3001 -515.66532 0 1250300 -515.67766 -515.67766 108.17311 283.78576 -97.671783 138.40535 -515.67766 0 1250400 -515.67802 -515.67802 -4.5187613 -7.9351755 2.4288745 -8.0499828 -515.67802 0 1250500 -515.67804 -515.67804 1.9648446 -5.4534362 4.5745768 6.7733932 -515.67804 0 1250600 -515.67804 -515.67804 -1.2119762 -2.4696457 -0.79293915 -0.37334376 -515.67804 0 1250700 -515.67804 -515.67804 0.027142798 -0.025444734 0.053887615 0.052985513 -515.67804 0 1250775 -515.67804 -515.67804 -0.00050835551 0.0010452087 -0.0014171815 -0.0011530937 -515.67804 0 Loop time of 0.548031 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665324697 -515.678041896 -515.678041896 Force two-norm initial, final = 1.61872 1.68708e-06 Force max component initial, final = 1.55295 1.12133e-06 Final line search alpha, max atom move = 1 1.12133e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43034 | 0.43034 | 0.43034 | 0.0 | 78.52 Neigh | 0.053125 | 0.053125 | 0.053125 | 0.0 | 9.69 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 3.33 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.04563 | | | 8.33 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 = 128 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 : 1250775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250775 -515.80587 -515.80587 -838.91838 -527.47988 -114.79707 -1874.4782 -515.80587 0 1250800 -515.81523 -515.81523 -284.40577 -343.2243 -258.45078 -251.54223 -515.81523 0 1250900 -515.81652 -515.81652 -66.474092 -29.290354 -113.82448 -56.307436 -515.81652 0 1251000 -515.81654 -515.81654 -1.0372689 -3.0811819 2.3895985 -2.4202233 -515.81654 0 1251100 -515.81654 -515.81654 -1.4176979 -0.83659386 1.3943982 -4.810898 -515.81654 0 1251200 -515.81654 -515.81654 -0.13840364 -0.20371095 -0.10104193 -0.11045804 -515.81654 0 1251259 -515.81654 -515.81654 0.0091480297 0.0080564919 0.0072326126 0.012154985 -515.81654 0 Loop time of 0.516194 on 1 procs for 484 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 = -515.805870413 -515.816543037 -515.816543037 Force two-norm initial, final = 1.59782 2.85526e-05 Force max component initial, final = 1.48316 9.61792e-06 Final line search alpha, max atom move = 1 9.61792e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 78.01 Neigh | 0.053001 | 0.053001 | 0.053001 | 0.0 | 10.27 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04251 | | | 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: 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 = 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 : 1251259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251259 -515.93602 -515.93602 -660.9605 -530.64375 39.628814 -1491.8666 -515.93602 0 1251300 -515.94228 -515.94228 -29.381503 -79.742705 39.112174 -47.513978 -515.94228 0 1251400 -515.94272 -515.94272 2.2003848 2.813068 -0.28896241 4.0770488 -515.94272 0 1251500 -515.94272 -515.94272 3.9819561 5.0447294 5.2806855 1.6204533 -515.94272 0 1251600 -515.94272 -515.94272 1.7856829 4.8149114 0.95613122 -0.41399381 -515.94272 0 1251700 -515.94272 -515.94272 -0.070922382 0.14561145 -0.090131813 -0.26824678 -515.94272 0 1251800 -515.94272 -515.94272 0.0051841613 -0.045761752 0.27272334 -0.2114091 -515.94272 0 1251900 -515.94272 -515.94272 -0.00032563406 0.0021330645 -0.00084286895 -0.0022670977 -515.94272 0 1252000 -515.94272 -515.94272 -5.6426154e-05 -2.8887636e-05 -9.664578e-05 -4.3745046e-05 -515.94272 0 1252060 -515.94272 -515.94272 -1.8789766e-07 5.694495e-07 8.2762259e-07 -1.9607651e-06 -515.94272 0 Loop time of 0.808969 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.93602343 -515.942724651 -515.942724651 Force two-norm initial, final = 1.29999 2.39584e-09 Force max component initial, final = 1.17968 1.55053e-09 Final line search alpha, max atom move = 1 1.55053e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68173 | 0.68173 | 0.68173 | 0.0 | 84.27 Neigh | 0.027708 | 0.027708 | 0.027708 | 0.0 | 3.43 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 3.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.11 Other | | 0.07385 | | | 9.13 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 = 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 : 1252060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252060 -516.03829 -516.03829 -445.09004 -503.7942 222.6662 -1054.1421 -516.03829 0 1252100 -516.04145 -516.04145 30.58549 69.607709 -44.156961 66.305723 -516.04145 0 1252200 -516.0416 -516.0416 -1.4176423 -5.7383149 2.117483 -0.63209505 -516.0416 0 1252300 -516.04161 -516.04161 -3.7875543 -1.487448 -7.0399609 -2.8352541 -516.04161 0 1252400 -516.04161 -516.04161 -1.5189426 -1.9829323 -1.2488274 -1.325068 -516.04161 0 1252500 -516.04161 -516.04161 -0.20979608 -0.28773682 -0.15073971 -0.19091172 -516.04161 0 1252600 -516.04161 -516.04161 -0.077271 -0.092765925 0.075093193 -0.21414027 -516.04161 0 1252629 -516.04161 -516.04161 0.030305868 0.018854113 0.023646972 0.048416518 -516.04161 0 Loop time of 0.555001 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.038287035 -516.041606722 -516.041606722 Force two-norm initial, final = 0.973989 5.56047e-05 Force max component initial, final = 0.833176 3.82701e-05 Final line search alpha, max atom move = 1 3.82701e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45929 | 0.45929 | 0.45929 | 0.0 | 82.75 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 5.14 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 3.15 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.04903 | | | 8.83 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 = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252629 -516.10252 -516.10252 -255.28518 -515.30277 372.86433 -623.41711 -516.10252 0 1252700 -516.1037 -516.1037 0.83426223 -2.5276508 -8.1621646 13.192602 -516.1037 0 1252800 -516.10372 -516.10372 0.11066296 3.415047 -1.9755294 -1.1075287 -516.10372 0 1252900 -516.10372 -516.10372 0.2172142 0.2673722 0.15274044 0.23152995 -516.10372 0 1252968 -516.10372 -516.10372 0.0020497144 0.00035344603 0.00026402656 0.0055316706 -516.10372 0 Loop time of 0.33653 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.102517428 -516.103723137 -516.103723137 Force two-norm initial, final = 0.720353 6.82576e-06 Force max component initial, final = 0.492603 4.37115e-06 Final line search alpha, max atom move = 1 4.37115e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2701 | 0.2701 | 0.2701 | 0.0 | 80.26 Neigh | 0.026295 | 0.026295 | 0.026295 | 0.0 | 7.81 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 3.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.12 Other | | 0.02865 | | | 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 = 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 : 1252968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252968 -516.12642 -516.12642 -94.159858 -533.06286 476.36809 -225.78481 -516.12642 0 1253000 -516.12665 -516.12665 6.7048501 -6.639997 24.429541 2.3250062 -516.12665 0 1253100 -516.12666 -516.12666 -1.9164904 -6.9755892 0.83961722 0.38650093 -516.12666 0 1253200 -516.12666 -516.12666 -0.47964898 1.0298222 -2.2604508 -0.20831827 -516.12666 0 1253300 -516.12666 -516.12666 0.88171457 0.61479697 1.6032351 0.42711166 -516.12666 0 1253400 -516.12666 -516.12666 -0.0099293549 0.0034468107 0.0077155211 -0.040950396 -516.12666 0 1253429 -516.12666 -516.12666 0.015155887 0.034296307 0.01609692 -0.004925566 -516.12666 0 Loop time of 0.425828 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.126415961 -516.126663803 -516.126663803 Force two-norm initial, final = 0.594962 3.03982e-05 Force max component initial, final = 0.421146 2.71009e-05 Final line search alpha, max atom move = 1 2.71009e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35688 | 0.35688 | 0.35688 | 0.0 | 83.81 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 4.37 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 3.10 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.03658 | | | 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 = 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 : 1253429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253429 -516.11413 -516.11413 50.520117 -506.57957 535.21207 122.92785 -516.11413 0 1253500 -516.11428 -516.11428 0.89550011 5.0814234 -0.018456034 -2.3764671 -516.11428 0 1253600 -516.11428 -516.11428 0.98925031 -0.36962601 1.4421227 1.8952542 -516.11428 0 1253700 -516.11428 -516.11428 -0.050944464 0.83300301 0.045936246 -1.0317726 -516.11428 0 1253800 -516.11428 -516.11428 0.043545699 0.60284418 -0.37632686 -0.095880219 -516.11428 0 1253900 -516.11428 -516.11428 0.00059676018 0.0020872177 0.0014775202 -0.0017744574 -516.11428 0 1254000 -516.11428 -516.11428 -1.7391209e-05 2.503244e-05 -4.3398291e-06 -7.2866236e-05 -516.11428 0 1254028 -516.11428 -516.11428 -1.1291003e-06 3.7323232e-07 7.3937751e-06 -1.1154308e-05 -516.11428 0 Loop time of 0.53741 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.114129411 -516.114279031 -516.114279031 Force two-norm initial, final = 0.591031 1.06551e-08 Force max component initial, final = 0.422821 8.81189e-09 Final line search alpha, max atom move = 1 8.81189e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46692 | 0.46692 | 0.46692 | 0.0 | 86.88 Neigh | 0.0062063 | 0.0062063 | 0.0062063 | 0.0 | 1.15 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.04794 | | | 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: 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 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254028 -516.12085 -516.12085 -24.122634 -6.9135586 -2.2598743 -63.194468 -516.12085 0 1254100 -516.12087 -516.12087 0.047543345 0.054258608 0.012547222 0.075824206 -516.12087 0 1254200 -516.12087 -516.12087 -0.00053429957 -0.0019977556 -0.035703872 0.036098729 -516.12087 0 1254300 -516.12087 -516.12087 -0.00020102093 -0.00021566865 -0.00018474268 -0.00020265146 -516.12087 0 1254400 -516.12087 -516.12087 -7.6310495e-08 -8.1418125e-07 -7.5576158e-07 1.3410113e-06 -516.12087 0 1254466 -516.12087 -516.12087 2.4093804e-10 -5.5197545e-09 6.8945374e-09 -6.5196876e-10 -516.12087 0 Loop time of 0.373562 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.120854176 -516.120865869 -516.120865869 Force two-norm initial, final = 0.0526998 1.88e-11 Force max component initial, final = 0.0499255 5.44678e-12 Final line search alpha, max atom move = 1 5.44678e-12 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32593 | 0.32593 | 0.32593 | 0.0 | 87.25 Neigh | 0.004137 | 0.004137 | 0.004137 | 0.0 | 1.11 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 2.88 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.11 Other | | 0.03225 | | | 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 = 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 : 1254466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254466 -516.08211 -516.08211 192.57655 -392.19107 563.34875 406.57199 -516.08211 0 1254500 -516.08263 -516.08263 -0.083065712 -4.2695564 11.657854 -7.6374944 -516.08263 0 1254600 -516.08266 -516.08266 1.0653917 1.6246042 3.3374111 -1.7658401 -516.08266 0 1254700 -516.08266 -516.08266 0.46267167 0.84750287 0.69218308 -0.15167095 -516.08266 0 1254800 -516.08266 -516.08266 0.0014186332 0.010822374 -0.047310689 0.040744215 -516.08266 0 1254850 -516.08266 -516.08266 -3.5316385e-05 -0.00011462393 4.6864951e-05 -3.8190179e-05 -516.08266 0 Loop time of 0.354576 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 = -516.082106096 -516.08265784 -516.08265784 Force two-norm initial, final = 0.638234 4.21999e-07 Force max component initial, final = 0.445056 1.34363e-07 Final line search alpha, max atom move = 1 1.34363e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30147 | 0.30147 | 0.30147 | 0.0 | 85.02 Neigh | 0.011115 | 0.011115 | 0.011115 | 0.0 | 3.13 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.11 Other | | 0.03088 | | | 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: 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 : 1254850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254850 -516.0284 -516.0284 349.58746 -149.58805 555.37831 642.97213 -516.0284 0 1254900 -516.02954 -516.02954 6.3937194 -13.704542 28.643487 4.242213 -516.02954 0 1255000 -516.0296 -516.0296 1.7128998 5.0411566 -2.9967981 3.0943408 -516.0296 0 1255100 -516.0296 -516.0296 -0.62707361 0.25575286 -0.36754223 -1.7694315 -516.0296 0 1255200 -516.0296 -516.0296 -0.68712128 -0.31189385 0.24306894 -1.9925389 -516.0296 0 1255300 -516.0296 -516.0296 -0.053628218 -0.050521402 -0.18113789 0.070774634 -516.0296 0 1255344 -516.0296 -516.0296 -0.0065961157 -0.0078669437 -0.0046552968 -0.0072661066 -516.0296 0 Loop time of 0.494534 on 1 procs for 494 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 = -516.028398851 -516.029603012 -516.029603012 Force two-norm initial, final = 0.699206 1.21584e-05 Force max component initial, final = 0.508015 6.21779e-06 Final line search alpha, max atom move = 1 6.21779e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39982 | 0.39982 | 0.39982 | 0.0 | 80.85 Neigh | 0.035472 | 0.035472 | 0.035472 | 0.0 | 7.17 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 3.27 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.04248 | | | 8.59 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: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 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 : 1255344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255344 -515.9737 -515.9737 511.01893 191.58938 523.2054 818.262 -515.9737 0 1255400 -515.97553 -515.97553 21.420255 59.802702 39.116077 -34.658013 -515.97553 0 1255500 -515.97559 -515.97559 2.3604705 4.783503 0.6104939 1.6874147 -515.97559 0 1255600 -515.97559 -515.97559 -0.055911205 -0.070966094 0.10178761 -0.19855513 -515.97559 0 1255700 -515.97559 -515.97559 0.058941224 -0.24590216 -0.21453943 0.63726525 -515.97559 0 1255800 -515.97559 -515.97559 1.7483376e-05 -0.00014138763 0.00023459231 -4.0754553e-05 -515.97559 0 1255900 -515.97559 -515.97559 -5.2338019e-10 4.289735e-09 -1.3025164e-08 7.1652886e-09 -515.97559 0 1255944 -515.97559 -515.97559 6.7469229e-09 -2.0466642e-10 1.2502314e-08 7.9431207e-09 -515.97559 0 Loop time of 0.57477 on 1 procs for 600 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 = -515.973702141 -515.975592532 -515.975592532 Force two-norm initial, final = 0.805511 1.29466e-11 Force max component initial, final = 0.646646 9.88271e-12 Final line search alpha, max atom move = 1 9.88271e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 82.00 Neigh | 0.034565 | 0.034565 | 0.034565 | 0.0 | 6.01 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 3.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.04999 | | | 8.70 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: 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 = 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 : 1255944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255944 -515.93012 -515.93012 556.44972 348.15187 448.55998 872.63729 -515.93012 0 1256000 -515.93209 -515.93209 -51.383311 -78.303846 -58.680202 -17.165884 -515.93209 0 1256100 -515.93218 -515.93218 -1.5643369 -4.9568656 1.9825532 -1.7186984 -515.93218 0 1256200 -515.93218 -515.93218 -0.57750772 0.94545277 -1.8434449 -0.83453103 -515.93218 0 1256300 -515.93218 -515.93218 -0.039747892 -0.38654515 -0.36234768 0.62964915 -515.93218 0 1256306 -515.93218 -515.93218 -0.02426626 0.049414816 0.0029133782 -0.12512697 -515.93218 0 Loop time of 0.359132 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930117415 -515.932179925 -515.932179925 Force two-norm initial, final = 0.84499 0.000115348 Force max component initial, final = 0.689835 9.89245e-05 Final line search alpha, max atom move = 1 9.89245e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2874 | 0.2874 | 0.2874 | 0.0 | 80.03 Neigh | 0.029011 | 0.029011 | 0.029011 | 0.0 | 8.08 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.11 Other | | 0.03042 | | | 8.47 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 = 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 : 1256306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256306 -515.89838 -515.89838 316.48818 -90.421623 308.37171 731.51446 -515.89838 0 1256400 -515.89963 -515.89963 5.1267548 7.4582003 6.6651798 1.2568843 -515.89963 0 1256500 -515.89963 -515.89963 -1.0392506 -4.771342 2.6490386 -0.99544826 -515.89963 0 1256600 -515.89963 -515.89963 0.54780678 1.2487956 -0.3039104 0.6985351 -515.89963 0 1256700 -515.89963 -515.89963 -0.37201378 -0.2265922 -0.54086449 -0.34858466 -515.89963 0 1256800 -515.89963 -515.89963 0.00070258026 0.0012487229 0.00034255041 0.00051646753 -515.89963 0 Loop time of 0.484568 on 1 procs for 494 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 = -515.898378362 -515.89963224 -515.89963224 Force two-norm initial, final = 0.646176 1.40086e-06 Force max component initial, final = 0.57848 9.87768e-07 Final line search alpha, max atom move = 1 9.87768e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39906 | 0.39906 | 0.39906 | 0.0 | 82.35 Neigh | 0.027562 | 0.027562 | 0.027562 | 0.0 | 5.69 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.17 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.11 Other | | 0.04196 | | | 8.66 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: 19518 ave 19518 max 19518 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 = 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 : 1256800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256800 -515.87263 -515.87263 225.75657 -193.50005 204.55118 666.21857 -515.87263 0 1256900 -515.87353 -515.87353 0.55204048 -3.6123703 3.0592999 2.2091918 -515.87353 0 1257000 -515.87353 -515.87353 -3.4079161 -2.0016722 -2.832927 -5.3891491 -515.87353 0 1257100 -515.87354 -515.87354 -1.3839741 -0.40523505 -1.8878564 -1.8588307 -515.87354 0 1257200 -515.87354 -515.87354 0.083986856 -0.28513368 0.078244475 0.45884977 -515.87354 0 1257300 -515.87354 -515.87354 -0.01582146 -0.042616023 -0.0054981818 0.00064982448 -515.87354 0 1257379 -515.87354 -515.87354 0.0025282016 0.012414583 -0.033289445 0.028459468 -515.87354 0 Loop time of 0.578717 on 1 procs for 579 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 = -515.872630236 -515.873535655 -515.873535655 Force two-norm initial, final = 0.580518 3.66354e-05 Force max component initial, final = 0.526957 2.63352e-05 Final line search alpha, max atom move = 1 2.63352e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 83.16 Neigh | 0.026853 | 0.026853 | 0.026853 | 0.0 | 4.64 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.05181 | | | 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: 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 = 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 : 1257379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257379 -515.85525 -515.85525 239.30175 -58.933 123.3672 653.47104 -515.85525 0 1257400 -515.85581 -515.85581 -37.237509 -38.762012 -58.01159 -14.938925 -515.85581 0 1257500 -515.85603 -515.85603 -0.086257766 5.4576589 -11.673294 5.9568615 -515.85603 0 1257600 -515.85604 -515.85604 -1.3471992 1.6728217 -3.3937509 -2.3206686 -515.85604 0 1257700 -515.85604 -515.85604 -0.64363397 -0.22606984 0.033032623 -1.7378647 -515.85604 0 1257800 -515.85604 -515.85604 0.12629292 0.0018233942 0.25178845 0.12526692 -515.85604 0 1257859 -515.85604 -515.85604 -0.00084868841 0.0042761628 -0.020092697 0.013270469 -515.85604 0 Loop time of 0.438208 on 1 procs for 480 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 = -515.855252977 -515.856036026 -515.856036026 Force two-norm initial, final = 0.533612 1.94473e-05 Force max component initial, final = 0.516962 1.58991e-05 Final line search alpha, max atom move = 1 1.58991e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35537 | 0.35537 | 0.35537 | 0.0 | 81.10 Neigh | 0.032575 | 0.032575 | 0.032575 | 0.0 | 7.43 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.19 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.10 Other | | 0.03572 | | | 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: 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 = 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 : 1257859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257859 -515.84829 -515.84829 254.44986 80.179957 45.880211 637.2894 -515.84829 0 1257900 -515.84883 -515.84883 -6.5309968 -5.9975415 -12.808831 -0.78661808 -515.84883 0 1258000 -515.84895 -515.84895 -0.61515313 -1.8449369 -1.2300223 1.2294998 -515.84895 0 1258100 -515.84895 -515.84895 -0.10178757 -0.67587368 -1.0063971 1.3769081 -515.84895 0 1258200 -515.84895 -515.84895 0.044264736 0.057455548 0.0076100385 0.067728621 -515.84895 0 1258300 -515.84895 -515.84895 0.00012585656 0.00066035197 0.00096391923 -0.0012467015 -515.84895 0 1258366 -515.84895 -515.84895 8.2659557e-07 4.3016433e-06 -4.1403056e-06 2.3184491e-06 -515.84895 0 Loop time of 0.506639 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 = -515.848286394 -515.848954554 -515.848954554 Force two-norm initial, final = 0.512887 2.36665e-08 Force max component initial, final = 0.504258 7.01631e-09 Final line search alpha, max atom move = 1 7.01631e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 80.36 Neigh | 0.040317 | 0.040317 | 0.040317 | 0.0 | 7.96 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 3.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.11 Other | | 0.04225 | | | 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: 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 = 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 : 1258366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258366 -515.85195 -515.85195 255.0511 208.25654 -32.732466 589.62923 -515.85195 0 1258400 -515.85236 -515.85236 -34.157699 17.599136 -100.06794 -20.004297 -515.85236 0 1258500 -515.85247 -515.85247 1.1736495 1.2814233 1.2432534 0.99627192 -515.85247 0 1258600 -515.85247 -515.85247 -0.67287658 0.053799631 -0.070347383 -2.002082 -515.85247 0 1258700 -515.85247 -515.85247 -0.12079167 -0.0047546493 -0.20395433 -0.15366605 -515.85247 0 1258754 -515.85247 -515.85247 0.0010692559 -0.0011811248 0.001217817 0.0031710756 -515.85247 0 Loop time of 0.356685 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851950449 -515.852470791 -515.852470791 Force two-norm initial, final = 0.498178 6.23453e-06 Force max component initial, final = 0.466638 2.50948e-06 Final line search alpha, max atom move = 1 2.50948e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29645 | 0.29645 | 0.29645 | 0.0 | 83.11 Neigh | 0.019253 | 0.019253 | 0.019253 | 0.0 | 5.40 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 3.05 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.02963 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 1258754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258754 -515.86459 -515.86459 229.14868 319.56155 -100.40403 468.28852 -515.86459 0 1258800 -515.86491 -515.86491 2.6120064 -19.374023 -2.9579749 30.168017 -515.86491 0 1258900 -515.86494 -515.86494 2.6036606 -0.66945366 9.2875721 -0.80713664 -515.86494 0 1259000 -515.86495 -515.86495 1.2240479 4.3556649 -1.1467885 0.46326745 -515.86495 0 1259100 -515.86495 -515.86495 0.57669217 -0.55714881 0.6256612 1.6615641 -515.86495 0 1259200 -515.86495 -515.86495 0.07982824 -0.039055235 0.23268365 0.045856299 -515.86495 0 1259235 -515.86495 -515.86495 -0.03298379 -0.022589412 -0.054253086 -0.022108871 -515.86495 0 Loop time of 0.504755 on 1 procs for 481 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 = -515.864593983 -515.86494732 -515.86494732 Force two-norm initial, final = 0.458871 6.30925e-05 Force max component initial, final = 0.370679 4.29578e-05 Final line search alpha, max atom move = 1 4.29578e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4062 | 0.4062 | 0.4062 | 0.0 | 80.48 Neigh | 0.037192 | 0.037192 | 0.037192 | 0.0 | 7.37 Comm | 0.016382 | 0.016382 | 0.016382 | 0.0 | 3.25 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.04433 | | | 8.78 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 = 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 : 1259235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259235 -515.88392 -515.88392 7.4618349 103.53177 -205.18094 124.03467 -515.88392 0 1259300 -515.88413 -515.88413 -1.2723473 0.094990767 -2.0682858 -1.8437469 -515.88413 0 1259400 -515.88413 -515.88413 -1.0921854 -2.4189609 0.39299899 -1.2505944 -515.88413 0 1259500 -515.88413 -515.88413 -0.24039004 -0.56886422 0.22717037 -0.37947627 -515.88413 0 1259600 -515.88413 -515.88413 -0.70358743 -1.1699666 -0.31353527 -0.6272604 -515.88413 0 1259698 -515.88413 -515.88413 0.00050541816 0.0086631917 0.0017286813 -0.0088756185 -515.88413 0 Loop time of 0.442359 on 1 procs for 463 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 = -515.883920791 -515.884128447 -515.884128447 Force two-norm initial, final = 0.222735 1.05116e-05 Force max component initial, final = 0.162443 7.02653e-06 Final line search alpha, max atom move = 1 7.02653e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38238 | 0.38238 | 0.38238 | 0.0 | 86.44 Neigh | 0.0053542 | 0.0053542 | 0.0053542 | 0.0 | 1.21 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 2.96 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.11 Other | | 0.04097 | | | 9.26 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 : 1259698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259698 -515.91274 -515.91274 -345.5589 -360.07107 -338.23187 -338.37376 -515.91274 0 1259700 -515.91322 -515.91322 -134.32291 491.7946 -622.40724 -272.35609 -515.91322 0 1259800 -515.91364 -515.91364 -0.69404438 -1.0365543 -2.323584 1.2780051 -515.91364 0 1259900 -515.91364 -515.91364 -0.023101123 -0.077485737 -0.037912903 0.046095272 -515.91364 0 1260000 -515.91364 -515.91364 0.00022471642 -0.00012409219 0.00040819661 0.00039004485 -515.91364 0 1260076 -515.91364 -515.91364 4.2463696e-06 -9.2114614e-06 1.0629413e-05 1.1321158e-05 -515.91364 0 Loop time of 0.363508 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912741645 -515.913642875 -515.913642875 Force two-norm initial, final = 0.495333 1.5501e-08 Force max component initial, final = 0.285069 8.96158e-09 Final line search alpha, max atom move = 1 8.96158e-09 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30528 | 0.30528 | 0.30528 | 0.0 | 83.98 Neigh | 0.014239 | 0.014239 | 0.014239 | 0.0 | 3.92 Comm | 0.01118 | 0.01118 | 0.01118 | 0.0 | 3.08 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.10 Other | | 0.03237 | | | 8.91 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: 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 : 1260076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260076 -515.95089 -515.95089 -389.92654 -260.24747 -399.78137 -509.75078 -515.95089 0 1260100 -515.95192 -515.95192 4.2609804 -8.5404172 -5.8809319 27.20429 -515.95192 0 1260200 -515.95203 -515.95203 -7.1326759 -14.297497 -16.912978 9.8124474 -515.95203 0 1260300 -515.95203 -515.95203 0.70695175 0.22658248 1.1851364 0.70913637 -515.95203 0 1260400 -515.95203 -515.95203 -0.39500833 -0.8423647 -0.80024301 0.45758274 -515.95203 0 1260500 -515.95203 -515.95203 0.023159069 0.053520024 0.0053007794 0.010656403 -515.95203 0 1260600 -515.95203 -515.95203 -0.0081334238 0.025252516 -0.0095282259 -0.040124562 -515.95203 0 1260642 -515.95203 -515.95203 0.00034063658 -0.00029021094 0.0002742302 0.0010378905 -515.95203 0 Loop time of 0.55549 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950890346 -515.952032912 -515.952032912 Force two-norm initial, final = 0.573146 1.77795e-06 Force max component initial, final = 0.403473 8.21401e-07 Final line search alpha, max atom move = 1 8.21401e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46507 | 0.46507 | 0.46507 | 0.0 | 83.72 Neigh | 0.024056 | 0.024056 | 0.024056 | 0.0 | 4.33 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.06 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.04864 | | | 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: 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 = 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 : 1260642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260642 -515.9878 -515.9878 -283.51005 31.846227 -429.72958 -452.64679 -515.9878 0 1260700 -515.98851 -515.98851 5.0070373 15.749552 11.224214 -11.952654 -515.98851 0 1260800 -515.98853 -515.98853 -3.8923947 -4.6403284 -5.233822 -1.8030337 -515.98853 0 1260900 -515.98853 -515.98853 0.97029923 -0.18858981 4.5050149 -1.4055274 -515.98853 0 1261000 -515.98853 -515.98853 0.039325729 -0.41957957 1.4532077 -0.9156509 -515.98853 0 1261100 -515.98853 -515.98853 -0.057291985 -0.078719993 -0.020453062 -0.0727029 -515.98853 0 1261123 -515.98853 -515.98853 0.0026040339 -0.0093941086 0.034800856 -0.017594646 -515.98853 0 Loop time of 0.47898 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.987798384 -515.988528469 -515.988528469 Force two-norm initial, final = 0.508958 3.18889e-05 Force max component initial, final = 0.358183 2.75372e-05 Final line search alpha, max atom move = 1 2.75372e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39451 | 0.39451 | 0.39451 | 0.0 | 82.36 Neigh | 0.027359 | 0.027359 | 0.027359 | 0.0 | 5.71 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 3.21 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.04117 | | | 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: 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 = 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 : 1261123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261123 -516.01088 -516.01088 -139.78228 262.39608 -426.15847 -255.58444 -516.01088 0 1261200 -516.01114 -516.01114 -0.77986542 -2.2434265 0.1144045 -0.2105743 -516.01114 0 1261300 -516.01114 -516.01114 -0.040931691 0.60206172 -0.034833063 -0.69002373 -516.01114 0 1261400 -516.01114 -516.01114 0.078014173 0.045854992 -0.079003145 0.26719067 -516.01114 0 1261500 -516.01114 -516.01114 -0.0074846563 0.00023924305 -0.023523824 0.00083061226 -516.01114 0 1261588 -516.01114 -516.01114 1.5524489e-07 3.791551e-07 8.6658103e-07 -7.8000147e-07 -516.01114 0 Loop time of 0.434759 on 1 procs for 465 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.010878312 -516.011137601 -516.011137601 Force two-norm initial, final = 0.449535 3.41087e-09 Force max component initial, final = 0.337169 6.85691e-10 Final line search alpha, max atom move = 1 6.85691e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37069 | 0.37069 | 0.37069 | 0.0 | 85.26 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 2.81 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 3.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.03814 | | | 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: 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 = 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 : 1261588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261588 -516.01014 -516.01014 4.0392003 392.68987 -390.50382 9.9315515 -516.01014 0 1261600 -516.01021 -516.01021 -0.057403719 -0.49714463 0.46589544 -0.14096197 -516.01021 0 1261663 -516.01021 -516.01021 0.0039384989 0.001439929 -0.001651867 0.012027435 -516.01021 0 Loop time of 0.0717421 on 1 procs for 75 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 = -516.010144081 -516.010205181 -516.010205181 Force two-norm initial, final = 0.438206 1.71195e-05 Force max component initial, final = 0.310666 9.51518e-06 Final line search alpha, max atom move = 1 9.51518e-06 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062903 | 0.062903 | 0.062903 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 2.88 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.11 Other | | 0.006673 | | | 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 : 1261663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261663 -515.97924 -515.97924 147.95319 446.19845 -323.22501 320.88612 -515.97924 0 1261700 -515.97962 -515.97962 5.4516419 9.5079252 -3.0054078 9.8524082 -515.97962 0 1261800 -515.97963 -515.97963 0.17490972 -3.2952596 -1.3366411 5.1566299 -515.97963 0 1261900 -515.97963 -515.97963 -0.80310206 -0.7916436 -0.31497931 -1.3026833 -515.97963 0 1262000 -515.97963 -515.97963 0.061623763 0.15632652 0.070169484 -0.041624713 -515.97963 0 1262079 -515.97963 -515.97963 0.005383227 -0.011485002 0.019821484 0.0078131989 -515.97963 0 Loop time of 0.405347 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979242566 -515.979634953 -515.979634953 Force two-norm initial, final = 0.511378 1.92958e-05 Force max component initial, final = 0.352999 1.56855e-05 Final line search alpha, max atom move = 1 1.56855e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34127 | 0.34127 | 0.34127 | 0.0 | 84.19 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.89 Comm | 0.012338 | 0.012338 | 0.012338 | 0.0 | 3.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03542 | | | 8.74 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 = 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 : 1262079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262079 -515.91654 -515.91654 299.59499 465.9928 -214.54139 647.33356 -515.91654 0 1262100 -515.91784 -515.91784 -4.5237917 6.9170874 -21.070449 0.58198687 -515.91784 0 1262200 -515.918 -515.918 -5.4211373 -1.5433762 -2.2518749 -12.468161 -515.918 0 1262300 -515.918 -515.918 1.4709603 3.2163153 3.2928164 -2.0962508 -515.918 0 1262400 -515.918 -515.918 0.46886577 -0.92124129 0.7403344 1.5875042 -515.918 0 1262500 -515.918 -515.918 0.00085353527 0.087632861 -0.24398936 0.15891711 -515.918 0 1262600 -515.918 -515.918 0.039795791 0.037950402 0.040663991 0.040772981 -515.918 0 1262625 -515.918 -515.918 -0.0022534993 -0.0034257008 -0.0030092821 -0.00032551502 -515.918 0 Loop time of 0.527486 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916537236 -515.918003327 -515.918003327 Force two-norm initial, final = 0.675955 5.82351e-06 Force max component initial, final = 0.512163 2.71049e-06 Final line search alpha, max atom move = 1 2.71049e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.446 | 0.446 | 0.446 | 0.0 | 84.55 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 3.50 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 3.05 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.11 Other | | 0.04621 | | | 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: 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 = 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 : 1262625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262625 -515.82622 -515.82622 417.19664 458.13681 -90.812669 884.26579 -515.82622 0 1262700 -515.82944 -515.82944 -11.593115 -23.085742 -18.895332 7.2017284 -515.82944 0 1262800 -515.8295 -515.8295 -4.306099 -1.731985 -1.5755822 -9.6107298 -515.8295 0 1262900 -515.8295 -515.8295 0.26168426 0.56938211 0.2717764 -0.05610574 -515.8295 0 1263000 -515.8295 -515.8295 0.2125054 0.27133865 0.090969941 0.27520759 -515.8295 0 1263043 -515.8295 -515.8295 -0.0075245302 0.00016650542 -0.012518238 -0.010221858 -515.8295 0 Loop time of 0.427381 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826223403 -515.829502763 -515.829502763 Force two-norm initial, final = 0.831885 1.394e-05 Force max component initial, final = 0.699746 9.91007e-06 Final line search alpha, max atom move = 1 9.91007e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34167 | 0.34167 | 0.34167 | 0.0 | 79.94 Neigh | 0.035286 | 0.035286 | 0.035286 | 0.0 | 8.26 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 3.26 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.03599 | | | 8.42 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 = 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 : 1263043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263043 -515.71771 -515.71771 516.80368 447.91943 42.746332 1059.7453 -515.71771 0 1263100 -515.72289 -515.72289 2.8752706 -10.549996 -6.7866058 25.962413 -515.72289 0 1263200 -515.723 -515.723 -4.4399216 -4.0235656 -3.839202 -5.4569972 -515.723 0 1263300 -515.723 -515.723 0.037038071 -0.035296 0.36307985 -0.21666963 -515.723 0 1263400 -515.723 -515.723 0.007310096 0.0095028519 0.0059302708 0.0064971653 -515.723 0 1263452 -515.723 -515.723 0.019172102 0.042175223 0.02380816 -0.0084670792 -515.723 0 Loop time of 0.389664 on 1 procs for 409 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 = -515.717714227 -515.723003009 -515.723003009 Force two-norm initial, final = 0.96819 3.90553e-05 Force max component initial, final = 0.838883 3.33974e-05 Final line search alpha, max atom move = 1 3.33974e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31829 | 0.31829 | 0.31829 | 0.0 | 81.68 Neigh | 0.026198 | 0.026198 | 0.026198 | 0.0 | 6.72 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 3.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.11 Other | | 0.0323 | | | 8.29 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: 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 : 1263452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263452 -515.60058 -515.60058 513.41792 293.21999 94.081344 1152.9524 -515.60058 0 1263500 -515.60691 -515.60691 3.3589418 -13.550253 25.57186 -1.9447809 -515.60691 0 1263600 -515.60715 -515.60715 0.80360721 1.2677911 0.26069819 0.88233236 -515.60715 0 1263700 -515.60715 -515.60715 -1.1466218 -1.1977175 -1.3761639 -0.86598395 -515.60715 0 1263800 -515.60715 -515.60715 -0.13885694 0.025971296 0.090546383 -0.5330885 -515.60715 0 1263900 -515.60715 -515.60715 -0.024315334 -0.020568695 -0.013440884 -0.038936424 -515.60715 0 1264000 -515.60715 -515.60715 8.2938376e-05 7.7406439e-05 5.811014e-05 0.00011329855 -515.60715 0 1264029 -515.60715 -515.60715 -4.3916827e-06 2.8787729e-06 -1.9347191e-05 3.2933699e-06 -515.60715 0 Loop time of 0.55815 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600580097 -515.607152194 -515.607152194 Force two-norm initial, final = 1.0122 1.04171e-07 Force max component initial, final = 0.913049 2.5886e-08 Final line search alpha, max atom move = 1 2.5886e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46372 | 0.46372 | 0.46372 | 0.0 | 83.08 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 5.11 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 3.11 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.04785 | | | 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: 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 : 1264029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264029 -515.47702 -515.47702 336.34654 -111.09124 6.8484011 1113.2825 -515.47702 0 1264100 -515.48328 -515.48328 -2.0516426 -0.99160598 -9.85199 4.6886681 -515.48328 0 1264200 -515.48341 -515.48341 -1.4556027 -5.2828682 2.3351113 -1.4190513 -515.48341 0 1264300 -515.48341 -515.48341 0.40111029 -1.0320821 1.2121647 1.0232483 -515.48341 0 1264400 -515.48341 -515.48341 -0.40597648 -0.45950585 -0.59317641 -0.16524718 -515.48341 0 1264500 -515.48342 -515.48342 0.00019103855 -0.025276611 0.022962598 0.0028871284 -515.48342 0 1264600 -515.48342 -515.48342 -0.0046315431 0.0011517997 -0.013338557 -0.0017078725 -515.48342 0 1264671 -515.48342 -515.48342 0.01674635 0.021809296 0.017872805 0.01055695 -515.48342 0 Loop time of 0.669736 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 = -515.477022008 -515.483415061 -515.483415061 Force two-norm initial, final = 0.954914 2.62477e-05 Force max component initial, final = 0.882036 1.72884e-05 Final line search alpha, max atom move = 1 1.72884e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55202 | 0.55202 | 0.55202 | 0.0 | 82.42 Neigh | 0.03725 | 0.03725 | 0.03725 | 0.0 | 5.56 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.12 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.05869 | | | 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: 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 = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264671 -515.34769 -515.34769 335.27363 -218.15929 72.64363 1151.3365 -515.34769 0 1264700 -515.35409 -515.35409 104.05432 -28.730547 138.44842 202.4451 -515.35409 0 1264800 -515.35463 -515.35463 -0.4724941 0.58167851 -0.35559155 -1.6435693 -515.35463 0 1264900 -515.35464 -515.35464 -1.8650361 -2.9495868 -1.2880277 -1.3574938 -515.35464 0 1265000 -515.35464 -515.35464 -1.1994058 -1.1309154 -1.1701668 -1.2971352 -515.35464 0 1265100 -515.35464 -515.35464 -0.012465782 0.069379004 0.055031981 -0.16180833 -515.35464 0 1265200 -515.35464 -515.35464 0.31293177 0.3677189 0.50524298 0.065833429 -515.35464 0 1265300 -515.35464 -515.35464 -0.040276563 -0.023712558 0.039077618 -0.13619475 -515.35464 0 1265400 -515.35464 -515.35464 0.083598807 0.036564818 0.11412596 0.10010565 -515.35464 0 1265500 -515.35464 -515.35464 4.4697861e-05 7.4504011e-05 0.00011359885 -5.4009278e-05 -515.35464 0 1265561 -515.35464 -515.35464 -9.3558491e-06 -7.595331e-06 -1.2388685e-05 -8.0835314e-06 -515.35464 0 Loop time of 0.855677 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 = -515.347693288 -515.354639863 -515.354639863 Force two-norm initial, final = 0.998761 1.60405e-08 Force max component initial, final = 0.912527 9.82205e-09 Final line search alpha, max atom move = 1 9.82205e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 83.96 Neigh | 0.03572 | 0.03572 | 0.03572 | 0.0 | 4.17 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 3.04 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.11 Other | | 0.07449 | | | 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: 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 = 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 : 1265561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265561 -515.22123 -515.22123 383.64321 -207.54652 169.55168 1188.9245 -515.22123 0 1265600 -515.22792 -515.22792 15.853978 -71.689766 8.3473486 110.90435 -515.22792 0 1265700 -515.22853 -515.22853 -3.247072 -33.493202 29.391344 -5.6393579 -515.22853 0 1265800 -515.22855 -515.22855 -0.015689252 -1.1480564 3.4413736 -2.340385 -515.22855 0 1265900 -515.22855 -515.22855 0.5843985 -2.4030442 1.9201324 2.2361073 -515.22855 0 1266000 -515.22855 -515.22855 -0.00070082189 0.0257975 0.013519407 -0.041419373 -515.22855 0 1266089 -515.22855 -515.22855 0.0030348045 0.001264856 0.010402238 -0.0025626807 -515.22855 0 Loop time of 0.561115 on 1 procs for 528 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 = -515.22123104 -515.22855248 -515.22855248 Force two-norm initial, final = 1.03209 1.0542e-05 Force max component initial, final = 0.942714 8.25085e-06 Final line search alpha, max atom move = 1 8.25085e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 76.88 Neigh | 0.064828 | 0.064828 | 0.064828 | 0.0 | 11.55 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.39 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04523 | | | 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 = 138 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 : 1266089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266089 -515.10495 -515.10495 429.32408 -145.91033 237.08287 1196.7997 -515.10495 0 1266100 -515.11021 -515.11021 41.706666 27.275903 14.470355 83.37374 -515.11021 0 1266200 -515.11215 -515.11215 3.5541093 0.88341036 2.2325699 7.5463476 -515.11215 0 1266300 -515.11216 -515.11216 -1.6130194 0.54240954 -2.3823343 -2.9991336 -515.11216 0 1266400 -515.11216 -515.11216 -0.41854728 -0.60960454 -0.39061739 -0.2554199 -515.11216 0 1266500 -515.11216 -515.11216 0.76215622 0.57074692 1.2321154 0.48360636 -515.11216 0 1266600 -515.11216 -515.11216 0.25485186 0.1801724 0.5192212 0.065161979 -515.11216 0 1266700 -515.11216 -515.11216 0.29487808 0.47085417 0.53509189 -0.12131181 -515.11216 0 1266800 -515.11216 -515.11216 0.75256281 0.88816389 0.34018716 1.0293374 -515.11216 0 1266900 -515.11216 -515.11216 0.43872248 0.62025814 0.28479468 0.41111461 -515.11216 0 1267000 -515.11216 -515.11216 0.00037249651 -0.0050588139 0.0031845674 0.0029917361 -515.11216 0 1267100 -515.11216 -515.11216 7.0716624e-05 8.7404937e-05 6.5831692e-05 5.8913243e-05 -515.11216 0 1267113 -515.11216 -515.11216 -2.7475048e-05 -0.00065130434 0.00029089042 0.00027798877 -515.11216 0 Loop time of 0.968997 on 1 procs for 1024 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 = -515.10494931 -515.112158981 -515.112158981 Force two-norm initial, final = 1.03491 6.09209e-07 Force max component initial, final = 0.949421 5.17043e-07 Final line search alpha, max atom move = 1 5.17043e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8201 | 0.8201 | 0.8201 | 0.0 | 84.63 Neigh | 0.035244 | 0.035244 | 0.035244 | 0.0 | 3.64 Comm | 0.029059 | 0.029059 | 0.029059 | 0.0 | 3.00 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.11 Other | | 0.08327 | | | 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 = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267113 -515.00431 -515.00431 455.64568 -35.062863 230.55401 1171.4459 -515.00431 0 1267200 -515.0107 -515.0107 34.585298 111.17622 9.5575773 -16.977907 -515.0107 0 1267300 -515.01088 -515.01088 -7.7513515 -17.961529 -18.15718 12.864654 -515.01088 0 1267400 -515.01089 -515.01089 5.7844794 9.5127547 7.1486851 0.69199846 -515.01089 0 1267500 -515.01089 -515.01089 -0.36034427 -0.57513083 -0.57235246 0.066450484 -515.01089 0 1267600 -515.01089 -515.01089 0.15621706 0.25697282 0.058830189 0.15284816 -515.01089 0 1267664 -515.01089 -515.01089 0.00063757141 0.004089625 -0.00012843062 -0.0020484801 -515.01089 0 Loop time of 0.556644 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004309275 -515.010889081 -515.010889081 Force two-norm initial, final = 1.0004 6.56298e-06 Force max component initial, final = 0.929811 3.24818e-06 Final line search alpha, max atom move = 1 3.24818e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 76.35 Neigh | 0.069381 | 0.069381 | 0.069381 | 0.0 | 12.46 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 3.41 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.04269 | | | 7.67 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 = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267664 -514.92282 -514.92282 451.42406 120.53756 120.69259 1113.042 -514.92282 0 1267700 -514.92737 -514.92737 -43.720145 -61.548546 -6.1708934 -63.440996 -514.92737 0 1267800 -514.92837 -514.92837 5.1576755 6.0344684 0.73640413 8.702154 -514.92837 0 1267900 -514.92838 -514.92838 -0.2854642 -0.45991664 -0.24525633 -0.15121965 -514.92838 0 1268000 -514.92838 -514.92838 -0.007745545 -0.019461902 0.21021012 -0.21398486 -514.92838 0 1268080 -514.92838 -514.92838 -0.0080269722 -0.0093642621 -0.0069529483 -0.0077637061 -514.92838 0 Loop time of 0.385912 on 1 procs for 416 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 = -514.922815909 -514.928380759 -514.928380759 Force two-norm initial, final = 0.937012 1.48035e-05 Force max component initial, final = 0.883949 7.44087e-06 Final line search alpha, max atom move = 1 7.44087e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30696 | 0.30696 | 0.30696 | 0.0 | 79.54 Neigh | 0.035716 | 0.035716 | 0.035716 | 0.0 | 9.25 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.23 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.10 Other | | 0.0303 | | | 7.85 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: 19494 ave 19494 max 19494 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 = 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 : 1268080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268080 -514.86268 -514.86268 455.11624 299.09892 14.44131 1051.8085 -514.86268 0 1268100 -514.86632 -514.86632 45.006067 64.647871 16.115599 54.25473 -514.86632 0 1268200 -514.86733 -514.86733 -2.2371236 -5.7481759 -0.93194932 -0.031245454 -514.86733 0 1268300 -514.86735 -514.86735 -0.77950586 -0.66709297 -1.4660267 -0.20539787 -514.86735 0 1268400 -514.86735 -514.86735 -0.21270647 -0.3861752 -0.2283219 -0.023622298 -514.86735 0 1268500 -514.86735 -514.86735 -0.022930315 0.32098902 -0.31496487 -0.074815098 -514.86735 0 1268600 -514.86735 -514.86735 -1.5516932e-05 -4.3671897e-05 6.7134699e-05 -7.0013597e-05 -514.86735 0 1268622 -514.86735 -514.86735 -0.00061452734 -0.00023284027 -0.00076031521 -0.00085042656 -514.86735 0 Loop time of 0.499789 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.862679713 -514.867350239 -514.867350239 Force two-norm initial, final = 0.901216 9.29337e-07 Force max component initial, final = 0.835773 6.7577e-07 Final line search alpha, max atom move = 1 6.7577e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40784 | 0.40784 | 0.40784 | 0.0 | 81.60 Neigh | 0.036211 | 0.036211 | 0.036211 | 0.0 | 7.25 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.0397 | | | 7.94 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 = 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 : 1268622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268622 -514.82509 -514.82509 413.44025 292.48318 7.5841043 940.25347 -514.82509 0 1268700 -514.82839 -514.82839 -5.8974637 -16.140849 -10.032416 8.4808739 -514.82839 0 1268800 -514.82845 -514.82845 3.2251017 -1.7954295 0.62155361 10.849181 -514.82845 0 1268900 -514.82846 -514.82846 1.2883215 -0.34574631 2.4071134 1.8035974 -514.82846 0 1269000 -514.82846 -514.82846 0.059893408 -0.48876548 -0.78069698 1.4491427 -514.82846 0 1269100 -514.82846 -514.82846 -0.0018370653 0.029924589 -0.064877205 0.02944142 -514.82846 0 1269125 -514.82846 -514.82846 0.045808752 -0.0056587044 0.074170117 0.068914844 -514.82846 0 Loop time of 0.467772 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 = -514.825094661 -514.828456379 -514.828456379 Force two-norm initial, final = 0.805299 8.30142e-05 Force max component initial, final = 0.747537 5.90006e-05 Final line search alpha, max atom move = 1 5.90006e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37331 | 0.37331 | 0.37331 | 0.0 | 79.81 Neigh | 0.042349 | 0.042349 | 0.042349 | 0.0 | 9.05 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 3.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.11 Other | | 0.03652 | | | 7.81 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: 19494 ave 19494 max 19494 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 : 1269125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269125 -514.80377 -514.80377 237.4492 16.374349 8.8940384 687.07922 -514.80377 0 1269200 -514.80525 -514.80525 17.292736 38.742579 9.0101667 4.1254619 -514.80525 0 1269300 -514.8053 -514.8053 -0.53727329 -2.9046404 1.6950305 -0.40220994 -514.8053 0 1269400 -514.8053 -514.8053 -0.27855289 -0.15778153 0.14615935 -0.8240365 -514.8053 0 1269500 -514.8053 -514.8053 -0.077431765 -0.69455052 -0.10104735 0.56330258 -514.8053 0 1269600 -514.8053 -514.8053 0.044783508 -0.082680415 0.15772918 0.059301755 -514.8053 0 1269700 -514.8053 -514.8053 0.007593442 0.0049840637 0.0095241749 0.0082720873 -514.8053 0 1269800 -514.8053 -514.8053 0.0010408361 0.00070289383 0.001771432 0.00064818255 -514.8053 0 1269826 -514.8053 -514.8053 0.00062224255 -0.00090900367 0.0029685173 -0.00019278604 -514.8053 0 Loop time of 0.645266 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.803774169 -514.805296791 -514.805296791 Force two-norm initial, final = 0.559358 2.54827e-06 Force max component initial, final = 0.546514 2.36196e-06 Final line search alpha, max atom move = 1 2.36196e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53603 | 0.53603 | 0.53603 | 0.0 | 83.07 Neigh | 0.035295 | 0.035295 | 0.035295 | 0.0 | 5.47 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.10 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05313 | | | 8.23 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: 19510 ave 19510 max 19510 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 = 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 : 1269826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269826 -514.79257 -514.79257 144.25554 1.9410841 3.2093958 427.61613 -514.79257 0 1269900 -514.79309 -514.79309 -2.6747534 -6.0803187 -3.5264185 1.5824769 -514.79309 0 1270000 -514.79309 -514.79309 0.28426532 -0.79619035 0.83083364 0.81815268 -514.79309 0 1270100 -514.79309 -514.79309 0.83811568 0.04757393 0.52410584 1.9426673 -514.79309 0 1270200 -514.79309 -514.79309 -0.13647477 0.21371879 -0.30002942 -0.32311367 -514.79309 0 1270300 -514.79309 -514.79309 -0.0016393168 0.0011286086 -0.0023758302 -0.0036707289 -514.79309 0 1270323 -514.79309 -514.79309 0.00045601193 -0.001366172 -0.0017778907 0.0045120984 -514.79309 0 Loop time of 0.451151 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 = -514.792571385 -514.793092539 -514.793092539 Force two-norm initial, final = 0.346869 4.13472e-06 Force max component initial, final = 0.340231 3.58992e-06 Final line search alpha, max atom move = 1 3.58992e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 85.01 Neigh | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.34 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 2.96 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.10 Other | | 0.03864 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 1270323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270323 -514.79034 -514.79034 35.115354 8.5511191 -5.838398 102.63334 -514.79034 0 1270400 -514.79037 -514.79037 2.317823 5.3885788 4.5933156 -3.0284255 -514.79037 0 1270500 -514.79037 -514.79037 -0.28629284 -0.42819277 -0.40874225 -0.021943513 -514.79037 0 1270600 -514.79037 -514.79037 -0.062037138 0.19742575 -0.2747782 -0.10875896 -514.79037 0 1270700 -514.79037 -514.79037 -0.0013058584 0.0022385762 0.00097883324 -0.0071349846 -514.79037 0 1270717 -514.79037 -514.79037 -0.020555134 -0.023114546 0.012406033 -0.050956889 -514.79037 0 Loop time of 0.32706 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 = -514.790344511 -514.790372797 -514.790372797 Force two-norm initial, final = 0.0835867 4.59542e-05 Force max component initial, final = 0.0816733 4.05501e-05 Final line search alpha, max atom move = 1 4.05501e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28422 | 0.28422 | 0.28422 | 0.0 | 86.90 Neigh | 0.0055389 | 0.0055389 | 0.0055389 | 0.0 | 1.69 Comm | 0.0094211 | 0.0094211 | 0.0094211 | 0.0 | 2.88 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.10 Other | | 0.02748 | | | 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 = 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 : 1270717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270717 -514.79631 -514.79631 -74.558313 10.311701 -17.00396 -216.98268 -514.79631 0 1270800 -514.79644 -514.79644 -2.9850213 -2.2706113 -3.1764014 -3.5080512 -514.79644 0 1270900 -514.79644 -514.79644 -0.23060055 0.13714772 -0.9937988 0.16484945 -514.79644 0 1271000 -514.79644 -514.79644 -0.024266755 0.12041971 0.070958313 -0.26417829 -514.79644 0 1271100 -514.79644 -514.79644 -0.0003325291 -0.0017327831 -0.00026492448 0.0010001202 -514.79644 0 1271200 -514.79644 -514.79644 -1.2131427e-07 2.9680994e-06 -3.539637e-06 2.0759482e-07 -514.79644 0 1271202 -514.79644 -514.79644 -6.7381369e-06 3.87668e-07 -8.9394463e-07 -1.9708134e-05 -514.79644 0 Loop time of 0.423349 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796305899 -514.796440642 -514.796440642 Force two-norm initial, final = 0.176806 1.63117e-08 Force max component initial, final = 0.172677 1.56841e-08 Final line search alpha, max atom move = 1 1.56841e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35802 | 0.35802 | 0.35802 | 0.0 | 84.57 Neigh | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.91 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 2.99 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.03555 | | | 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: 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 : 1271202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271202 -514.81078 -514.81078 -164.35168 16.504116 -28.515221 -481.04395 -514.81078 0 1271300 -514.81153 -514.81153 1.0482314 -0.092518791 2.6963342 0.54087881 -514.81153 0 1271400 -514.81154 -514.81154 -0.13622818 -4.49394 3.796498 0.28875745 -514.81154 0 1271500 -514.81154 -514.81154 -1.0818724 -0.61753488 0.031446532 -2.6595288 -514.81154 0 1271600 -514.81154 -514.81154 0.021492025 0.010518091 0.00055428568 0.053403697 -514.81154 0 1271700 -514.81154 -514.81154 0.00744407 0.004674991 0.0051454185 0.012511801 -514.81154 0 1271796 -514.81154 -514.81154 -0.0011701689 -0.0020238379 -0.0023125623 0.00082589343 -514.81154 0 Loop time of 0.559379 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 = -514.810782727 -514.811543776 -514.811543776 Force two-norm initial, final = 0.392067 2.70072e-06 Force max component initial, final = 0.382786 1.83981e-06 Final line search alpha, max atom move = 1 1.83981e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46789 | 0.46789 | 0.46789 | 0.0 | 83.64 Neigh | 0.025446 | 0.025446 | 0.025446 | 0.0 | 4.55 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.13 Other | | 0.04797 | | | 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: 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 = 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 : 1271796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271796 -514.83535 -514.83535 -281.46152 -69.639597 -37.687176 -737.05779 -514.83535 0 1271800 -514.836 -514.836 -825.21481 -891.31543 -1014.4781 -569.85091 -514.836 0 1271900 -514.83748 -514.83748 -6.5943837 -16.970005 -14.294253 11.481107 -514.83748 0 1272000 -514.83749 -514.83749 -1.2336571 -1.3411403 1.9456895 -4.3055205 -514.83749 0 1272100 -514.83749 -514.83749 -0.5199106 0.47574153 -1.4487172 -0.58675608 -514.83749 0 1272200 -514.8375 -514.8375 0.214488 0.26543371 0.25666007 0.12137021 -514.8375 0 1272300 -514.8375 -514.8375 0.0010340391 0.0074001753 0.0042909824 -0.0085890403 -514.8375 0 1272329 -514.8375 -514.8375 0.027092975 0.03982256 0.018884343 0.022572023 -514.8375 0 Loop time of 0.535216 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835347523 -514.837495002 -514.837495002 Force two-norm initial, final = 0.604452 3.95177e-05 Force max component initial, final = 0.586384 3.16686e-05 Final line search alpha, max atom move = 1 3.16686e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43699 | 0.43699 | 0.43699 | 0.0 | 81.65 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 6.17 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 3.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.11 Other | | 0.04729 | | | 8.84 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 = 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 : 1272329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272329 -514.87712 -514.87712 -475.86198 -348.70684 -39.790718 -1039.0884 -514.87712 0 1272400 -514.88182 -514.88182 -61.333824 -10.636469 -62.319376 -111.04563 -514.88182 0 1272500 -514.88197 -514.88197 -0.79411212 4.9126886 -4.445397 -2.8496279 -514.88197 0 1272600 -514.88197 -514.88197 -0.091943991 -4.5250166 -1.6070603 5.8562449 -514.88197 0 1272700 -514.88197 -514.88197 -0.13109919 -0.01972801 -0.11436619 -0.25920337 -514.88197 0 1272727 -514.88197 -514.88197 -0.00011262369 -0.00056793189 -0.0030706619 0.0033007227 -514.88197 0 Loop time of 0.421705 on 1 procs for 398 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.877122549 -514.881969652 -514.881969652 Force two-norm initial, final = 0.89545 3.69453e-06 Force max component initial, final = 0.826343 2.62491e-06 Final line search alpha, max atom move = 1 2.62491e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32255 | 0.32255 | 0.32255 | 0.0 | 76.49 Neigh | 0.049427 | 0.049427 | 0.049427 | 0.0 | 11.72 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 3.48 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03455 | | | 8.19 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: 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 = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272727 -514.94364 -514.94364 -515.85181 -285.45392 -58.511704 -1203.5898 -514.94364 0 1272800 -514.94992 -514.94992 39.355927 84.055128 -0.70572897 34.718382 -514.94992 0 1272900 -514.95006 -514.95006 2.7561175 1.2359946 2.1782602 4.8540978 -514.95006 0 1273000 -514.95007 -514.95007 1.5173163 2.6467227 1.2560252 0.64920098 -514.95007 0 1273100 -514.95007 -514.95007 -0.5618566 -1.1622563 -0.36340251 -0.15991102 -514.95007 0 1273200 -514.95007 -514.95007 0.017905332 0.013834439 0.055957019 -0.016075462 -514.95007 0 1273239 -514.95007 -514.95007 -0.0072008949 -0.0029685394 -0.0083891306 -0.010245015 -514.95007 0 Loop time of 0.505107 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.943637656 -514.950068433 -514.950068433 Force two-norm initial, final = 1.01549 1.23909e-05 Force max component initial, final = 0.956547 8.14223e-06 Final line search alpha, max atom move = 1 8.14223e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40276 | 0.40276 | 0.40276 | 0.0 | 79.74 Neigh | 0.043442 | 0.043442 | 0.043442 | 0.0 | 8.60 Comm | 0.016612 | 0.016612 | 0.016612 | 0.0 | 3.29 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.04171 | | | 8.26 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: 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 = 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 : 1273239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273239 -515.03276 -515.03276 -544.61365 -117.3574 -182.29345 -1334.1901 -515.03276 0 1273300 -515.04001 -515.04001 18.383503 -35.25087 -63.18397 153.58535 -515.04001 0 1273400 -515.04037 -515.04037 8.6773255 43.803163 -21.48486 3.7136743 -515.04037 0 1273500 -515.04038 -515.04038 -0.53654753 -2.8792855 -0.25350138 1.5231443 -515.04038 0 1273600 -515.04038 -515.04038 0.049949062 -0.7652138 0.13389783 0.78116315 -515.04038 0 1273700 -515.04038 -515.04038 0.012689495 0.090621549 0.025069271 -0.077622334 -515.04038 0 1273800 -515.04038 -515.04038 -0.045162182 -0.039014656 -0.064798328 -0.031673561 -515.04038 0 1273846 -515.04038 -515.04038 0.0007216953 -0.0014073552 -1.6534061e-05 0.0035889752 -515.04038 0 Loop time of 0.635848 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032758393 -515.04038229 -515.04038229 Force two-norm initial, final = 1.11336 4.65083e-06 Force max component initial, final = 1.05962 2.85038e-06 Final line search alpha, max atom move = 1 2.85038e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50871 | 0.50871 | 0.50871 | 0.0 | 80.00 Neigh | 0.051338 | 0.051338 | 0.051338 | 0.0 | 8.07 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 3.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05431 | | | 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: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273846 -515.14137 -515.14137 -570.08143 11.710464 -275.40659 -1446.5482 -515.14137 0 1273900 -515.14945 -515.14945 9.9236163 102.05601 31.073382 -103.35854 -515.14945 0 1274000 -515.14993 -515.14993 -8.3043971 -6.3278387 -9.7682537 -8.8170989 -515.14993 0 1274100 -515.14995 -515.14995 0.10553865 -4.9963183 1.1554137 4.1575206 -515.14995 0 1274200 -515.14995 -515.14995 0.0045184006 0.020185569 -0.013658974 0.0070286073 -515.14995 0 1274275 -515.14995 -515.14995 -8.0063311e-05 -0.011019304 -0.0041858167 0.01496493 -515.14995 0 Loop time of 0.457513 on 1 procs for 429 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 = -515.141368965 -515.149947006 -515.149947006 Force two-norm initial, final = 1.21621 1.64468e-05 Force max component initial, final = 1.14808 1.18772e-05 Final line search alpha, max atom move = 1 1.18772e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35471 | 0.35471 | 0.35471 | 0.0 | 77.53 Neigh | 0.053676 | 0.053676 | 0.053676 | 0.0 | 11.73 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.03374 | | | 7.38 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1274275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274275 -515.26484 -515.26484 -558.61837 95.235041 -260.71119 -1510.379 -515.26484 0 1274300 -515.27256 -515.27256 74.810929 -64.309982 170.90745 117.83533 -515.27256 0 1274400 -515.27378 -515.27378 4.5458054 7.6685191 -0.75506304 6.7239602 -515.27378 0 1274500 -515.2738 -515.2738 -1.2251075 -8.3891947 5.810235 -1.0963629 -515.2738 0 1274600 -515.2738 -515.2738 2.3117049 -0.081397195 4.6997347 2.3167772 -515.2738 0 1274700 -515.2738 -515.2738 0.0086648559 -0.026065343 0.013232053 0.038827858 -515.2738 0 1274738 -515.2738 -515.2738 0.014784988 0.008494429 0.04617146 -0.010310926 -515.2738 0 Loop time of 0.424843 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26483509 -515.273800683 -515.273800683 Force two-norm initial, final = 1.27146 4.6513e-05 Force max component initial, final = 1.19796 3.6606e-05 Final line search alpha, max atom move = 1 3.6606e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33642 | 0.33642 | 0.33642 | 0.0 | 79.19 Neigh | 0.040592 | 0.040592 | 0.040592 | 0.0 | 9.55 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.03339 | | | 7.86 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 106 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 : 1274738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274738 -515.3962 -515.3962 -527.38473 128.54042 -180.61358 -1530.081 -515.3962 0 1274800 -515.40502 -515.40502 -91.691589 -136.41733 -93.034306 -45.623134 -515.40502 0 1274900 -515.40523 -515.40523 -2.3774787 0.82220882 -5.1473622 -2.8072828 -515.40523 0 1275000 -515.40523 -515.40523 -0.8774455 -2.7047161 -0.043001092 0.11538064 -515.40523 0 1275100 -515.40523 -515.40523 -0.0028969133 -0.0029635053 -0.0048510792 -0.00087615548 -515.40523 0 1275200 -515.40523 -515.40523 -0.00060997929 0.0033523989 0.00093895172 -0.0061212885 -515.40523 0 Loop time of 0.408706 on 1 procs for 462 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 = -515.396200327 -515.405234437 -515.405234437 Force two-norm initial, final = 1.28276 5.59582e-06 Force max component initial, final = 1.21288 4.85272e-06 Final line search alpha, max atom move = 1 4.85272e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32724 | 0.32724 | 0.32724 | 0.0 | 80.07 Neigh | 0.035518 | 0.035518 | 0.035518 | 0.0 | 8.69 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 3.24 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.10 Other | | 0.03221 | | | 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: 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 = 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 : 1275200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275200 -515.5292 -515.5292 -585.25112 61.84683 -75.394493 -1742.2057 -515.5292 0 1275300 -515.54011 -515.54011 -13.058921 -48.505871 22.936318 -13.607211 -515.54011 0 1275400 -515.54018 -515.54018 -2.7757164 -8.8644487 -5.6862558 6.2235554 -515.54018 0 1275500 -515.54018 -515.54018 0.98592725 -0.06780929 2.8828588 0.14273227 -515.54018 0 1275600 -515.54018 -515.54018 -0.0034208915 -0.0017114801 -0.0022795157 -0.0062716786 -515.54018 0 1275632 -515.54018 -515.54018 -0.00046970399 -0.00037720084 -0.0021943895 0.0011624783 -515.54018 0 Loop time of 0.407091 on 1 procs for 432 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529200582 -515.540179402 -515.540179402 Force two-norm initial, final = 1.43766 8.80152e-06 Force max component initial, final = 1.3803 2.17113e-06 Final line search alpha, max atom move = 1 2.17113e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31564 | 0.31564 | 0.31564 | 0.0 | 77.54 Neigh | 0.045495 | 0.045495 | 0.045495 | 0.0 | 11.18 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 3.42 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.03152 | | | 7.74 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1275632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275632 -515.66591 -515.66591 -751.42663 -219.8266 -67.973031 -1966.4802 -515.66591 0 1275700 -515.67852 -515.67852 31.945101 11.665576 25.917159 58.252569 -515.67852 0 1275800 -515.67868 -515.67868 -0.92941159 -2.3314552 -1.6056963 1.1489167 -515.67868 0 1275900 -515.67869 -515.67869 0.26055044 0.35359193 0.010516082 0.41754333 -515.67869 0 1276000 -515.67869 -515.67869 -0.16272998 -0.23399196 -0.15875702 -0.095440969 -515.67869 0 1276022 -515.67869 -515.67869 -0.0010307234 0.0046941008 0.0006551292 -0.0084414003 -515.67869 0 Loop time of 0.347409 on 1 procs for 390 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665914877 -515.678686738 -515.678686738 Force two-norm initial, final = 1.62262 2.31764e-05 Force max component initial, final = 1.55703 6.6846e-06 Final line search alpha, max atom move = 1 6.6846e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27649 | 0.27649 | 0.27649 | 0.0 | 79.59 Neigh | 0.031555 | 0.031555 | 0.031555 | 0.0 | 9.08 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 3.29 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.11 Other | | 0.0275 | | | 7.92 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276022 -515.80739 -515.80739 -852.42594 -550.78863 -120.60677 -1885.8824 -515.80739 0 1276100 -515.81818 -515.81818 -58.49052 -117.10292 -44.605505 -13.763135 -515.81818 0 1276200 -515.81822 -515.81822 -0.14265831 -2.34613 1.2126575 0.70549756 -515.81822 0 1276300 -515.81822 -515.81822 -0.0072629705 -0.1739699 0.085221446 0.066959541 -515.81822 0 1276400 -515.81822 -515.81822 0.37723354 0.42321116 0.12058831 0.58790116 -515.81822 0 1276497 -515.81822 -515.81822 0.00012323261 0.0042502645 -0.0031021656 -0.00077840111 -515.81822 0 Loop time of 0.419328 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807391696 -515.818222708 -515.818222708 Force two-norm initial, final = 1.61231 4.22072e-06 Force max component initial, final = 1.49217 3.36079e-06 Final line search alpha, max atom move = 1 3.36079e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33561 | 0.33561 | 0.33561 | 0.0 | 80.04 Neigh | 0.036305 | 0.036305 | 0.036305 | 0.0 | 8.66 Comm | 0.013605 | 0.013605 | 0.013605 | 0.0 | 3.24 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03333 | | | 7.95 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: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276497 -515.93892 -515.93892 -660.91391 -534.05407 47.070218 -1495.7579 -515.93892 0 1276500 -515.93989 -515.93989 692.19189 966.64728 -480.95411 1590.8825 -515.93989 0 1276600 -515.9456 -515.9456 -3.2536436 -44.160811 34.229445 0.17043515 -515.9456 0 1276700 -515.94565 -515.94565 8.388721 11.483724 13.352848 0.32959125 -515.94565 0 1276800 -515.94565 -515.94565 -0.42732781 -1.0368736 0.62508345 -0.8701933 -515.94565 0 1276900 -515.94565 -515.94565 -0.0022973866 0.0038386814 0.0061913376 -0.016922179 -515.94565 0 1276913 -515.94565 -515.94565 0.0069493086 0.042711631 -0.04159074 0.019727035 -515.94565 0 Loop time of 0.382612 on 1 procs for 416 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.938916056 -515.945651457 -515.945651457 Force two-norm initial, final = 1.30423 5.00541e-05 Force max component initial, final = 1.18273 3.37598e-05 Final line search alpha, max atom move = 1 3.37598e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29673 | 0.29673 | 0.29673 | 0.0 | 77.55 Neigh | 0.043221 | 0.043221 | 0.043221 | 0.0 | 11.30 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 3.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.10 Other | | 0.02922 | | | 7.64 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276913 -516.04228 -516.04228 -441.17653 -501.75239 234.09993 -1055.8771 -516.04228 0 1277000 -516.04558 -516.04558 -8.7859582 7.9819774 -10.198457 -24.141395 -516.04558 0 1277100 -516.04561 -516.04561 1.314318 0.65624935 1.5369233 1.7497815 -516.04561 0 1277200 -516.04561 -516.04561 2.2695244 3.8887043 1.9156257 1.0042433 -516.04561 0 1277300 -516.04561 -516.04561 -0.40190526 -0.82285649 0.058439875 -0.44129916 -516.04561 0 1277400 -516.04561 -516.04561 -0.50695727 -0.84415942 -0.14226855 -0.53444383 -516.04561 0 1277500 -516.04561 -516.04561 -0.18652196 -0.29183299 -0.090931417 -0.17680147 -516.04561 0 1277600 -516.04561 -516.04561 -0.2281373 -0.24887884 -0.1819461 -0.25358697 -516.04561 0 1277700 -516.04561 -516.04561 -0.00092662617 0.012785422 -0.0061445585 -0.0094207422 -516.04561 0 1277782 -516.04561 -516.04561 0.00021904189 0.0040323189 -0.0010747172 -0.002300476 -516.04561 0 Loop time of 0.716117 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042280827 -516.045612554 -516.045612554 Force two-norm initial, final = 0.976393 3.78416e-06 Force max component initial, final = 0.83453 3.18651e-06 Final line search alpha, max atom move = 1 3.18651e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61352 | 0.61352 | 0.61352 | 0.0 | 85.67 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 2.86 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 2.97 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.10 Other | | 0.05996 | | | 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: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 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 : 1277782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277782 -516.10738 -516.10738 -251.82242 -513.88847 383.95919 -625.53799 -516.10738 0 1277800 -516.10843 -516.10843 -16.886452 -31.126621 -39.988487 20.455752 -516.10843 0 1277900 -516.1086 -516.1086 5.1359534 1.7928782 5.2460076 8.3689744 -516.1086 0 1278000 -516.1086 -516.1086 0.070106232 0.24466525 0.10719011 -0.14153666 -516.1086 0 1278100 -516.1086 -516.1086 -0.3290727 -0.4095514 -0.51567165 -0.061995029 -516.1086 0 1278190 -516.1086 -516.1086 -0.020051935 -0.029816786 -0.0091563006 -0.021182719 -516.1086 0 Loop time of 0.349819 on 1 procs for 408 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 = -516.107383672 -516.108600316 -516.108600316 Force two-norm initial, final = 0.724663 4.49189e-05 Force max component initial, final = 0.49427 2.35607e-05 Final line search alpha, max atom move = 1 2.35607e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29051 | 0.29051 | 0.29051 | 0.0 | 83.05 Neigh | 0.019586 | 0.019586 | 0.019586 | 0.0 | 5.60 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.10 Other | | 0.0285 | | | 8.15 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 1278190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278190 -516.13199 -516.13199 -91.832846 -532.96053 486.11485 -228.65285 -516.13199 0 1278200 -516.13221 -516.13221 -26.63248 -29.157388 -11.384266 -39.355788 -516.13221 0 1278300 -516.13224 -516.13224 -0.073494259 0.39663036 -2.5067229 1.8896098 -516.13224 0 1278400 -516.13224 -516.13224 0.48757781 1.2724223 0.62790735 -0.43759627 -516.13224 0 1278500 -516.13224 -516.13224 0.53470782 0.79697543 0.59120688 0.21594116 -516.13224 0 1278600 -516.13224 -516.13224 -0.046296736 -0.25022358 -0.081962986 0.19329635 -516.13224 0 1278622 -516.13224 -516.13224 -0.012666252 -0.026225746 -0.044442892 0.032669882 -516.13224 0 Loop time of 0.358581 on 1 procs for 432 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 = -516.131986895 -516.132241047 -516.132241047 Force two-norm initial, final = 0.600559 4.84414e-05 Force max component initial, final = 0.421059 3.51004e-05 Final line search alpha, max atom move = 1 3.51004e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30778 | 0.30778 | 0.30778 | 0.0 | 85.83 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 2.82 Comm | 0.010474 | 0.010474 | 0.010474 | 0.0 | 2.92 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.11 Other | | 0.02976 | | | 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: 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 = 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 : 1278622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278622 -516.12027 -516.12027 51.823423 -507.31144 543.38558 119.39613 -516.12027 0 1278700 -516.12042 -516.12042 -0.81270395 -0.41632707 -0.66963293 -1.3521519 -516.12042 0 1278800 -516.12042 -516.12042 -0.19652134 -0.31730751 -0.29052178 0.018265286 -516.12042 0 1278900 -516.12042 -516.12042 -0.095200792 -0.054808535 -0.058596723 -0.17219712 -516.12042 0 1278961 -516.12042 -516.12042 0.028079848 0.063585211 -0.0073552873 0.028009621 -516.12042 0 Loop time of 0.278306 on 1 procs for 339 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.120271981 -516.120420638 -516.120420638 Force two-norm initial, final = 0.59555 6.63174e-05 Force max component initial, final = 0.429273 5.02468e-05 Final line search alpha, max atom move = 1 5.02468e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24267 | 0.24267 | 0.24267 | 0.0 | 87.19 Neigh | 0.0039198 | 0.0039198 | 0.0039198 | 0.0 | 1.41 Comm | 0.007998 | 0.007998 | 0.007998 | 0.0 | 2.87 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.10 Other | | 0.02339 | | | 8.40 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: 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 = 10 Dangerous builds = 6 All done Total wall time: 0:20:50 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 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 -514.79541 -514.79541 4207.6861 -137.76508 -137.76508 12898.588 -514.79541 0 100 -515.50129 -515.50129 -421.17892 -927.52547 -583.39397 247.38267 -515.50129 0 200 -515.52597 -515.52597 103.28357 17.004022 168.62585 124.22083 -515.52597 0 300 -515.52835 -515.52835 -29.028445 -99.545487 112.40018 -99.940028 -515.52835 0 400 -515.52849 -515.52849 19.144479 19.452979 54.060771 -16.080314 -515.52849 0 500 -515.52854 -515.52854 -0.64920324 -1.3168011 -1.3114384 0.68062975 -515.52854 0 600 -515.52855 -515.52855 1.4020701 0.81943249 1.670743 1.7160346 -515.52855 0 700 -515.53972 -515.53972 -55.754986 546.17907 210.10461 -923.54864 -515.53972 0 800 -515.92985 -515.92985 -333.20122 215.06126 -1151.0719 -63.592993 -515.92985 0 900 -515.99292 -515.99292 36.697986 821.937 107.61143 -819.45448 -515.99292 0 1000 -516.05738 -516.05738 -47.68525 -1411.1633 -207.54517 1475.6527 -516.05738 0 1100 -516.07543 -516.07543 -264.15385 -347.4692 -30.851299 -414.14106 -516.07543 0 1200 -516.09205 -516.09205 -185.20444 -184.66182 -296.96692 -73.984575 -516.09205 0 1300 -516.09772 -516.09772 20.010391 81.331165 58.135636 -79.435628 -516.09772 0 1400 -516.10289 -516.10289 -62.029141 -133.09689 -42.956912 -10.033624 -516.10289 0 1500 -516.10447 -516.10447 12.786511 -27.227331 1.5080766 64.078788 -516.10447 0 1600 -516.10475 -516.10475 -8.7026046 -16.098198 -15.33002 5.3204045 -516.10475 0 1700 -516.10482 -516.10482 1.731713 5.5709154 -15.539456 15.16368 -516.10482 0 1800 -516.10486 -516.10486 -4.2387213 -2.6055747 -10.753149 0.64255958 -516.10486 0 1900 -516.10488 -516.10488 4.2382175 7.8776242 3.7356158 1.1014125 -516.10488 0 2000 -516.10489 -516.10489 -3.8580821 -7.3235911 -4.4228005 0.17214548 -516.10489 0 2100 -516.1049 -516.1049 2.6975815 0.035300434 3.2266222 4.8308218 -516.1049 0 2200 -516.1049 -516.1049 -0.087197678 -0.29654552 0.40885839 -0.3739059 -516.1049 0 2300 -516.1049 -516.1049 -0.21825974 -0.43107868 -0.65735535 0.4336548 -516.1049 0 2400 -516.1049 -516.1049 0.63451038 0.89865658 0.26332774 0.74154683 -516.1049 0 2500 -516.1049 -516.1049 -0.018873985 -0.1373615 0.067820459 0.012919081 -516.1049 0 2600 -516.1049 -516.1049 -0.016457235 0.032357556 -0.07747389 -0.0042553726 -516.1049 0 2700 -516.1049 -516.1049 -0.031128891 0.038815263 -0.095860701 -0.036341235 -516.1049 0 2793 -516.1049 -516.1049 0.037448355 0.047083911 0.038306683 0.026954472 -516.1049 0 Loop time of 2.71755 on 1 procs for 2793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795406705 -516.104902056 -516.104902056 Force two-norm initial, final = 11.3313 5.25698e-05 Force max component initial, final = 10.1826 3.72826e-05 Final line search alpha, max atom move = 1 3.72826e-05 Iterations, force evaluations = 2793 5593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0156 | 2.0156 | 2.0156 | 0.0 | 74.17 Neigh | 0.40197 | 0.40197 | 0.40197 | 0.0 | 14.79 Comm | 0.09657 | 0.09657 | 0.09657 | 0.0 | 3.55 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2029 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 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 = 988 Dangerous builds = 549 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793 -514.93659 -514.93659 3628.4621 4752.3303 -4318.3854 10451.441 -514.93659 0 2800 -515.29587 -515.29587 -470.42424 -1364.0411 13.408218 -60.639799 -515.29587 0 2900 -515.42933 -515.42933 335.05983 18.307202 451.1179 535.75438 -515.42933 0 3000 -515.45251 -515.45251 -199.96395 288.94596 -710.72894 -178.10889 -515.45251 0 3100 -515.95667 -515.95667 -1106.0747 -1179.7105 -1262.2907 -876.22295 -515.95667 0 3200 -516.05115 -516.05115 -1366.37 -714.93217 -1535.8279 -1848.3498 -516.05115 0 3300 -516.10506 -516.10506 18.36445 -314.61055 241.15723 128.54668 -516.10506 0 3400 -516.12037 -516.12037 124.04149 217.5572 -526.08728 680.65454 -516.12037 0 3500 -516.12867 -516.12867 53.42288 106.1511 6.8303139 47.287229 -516.12867 0 3600 -516.13061 -516.13061 26.450043 -15.436271 31.417825 63.368573 -516.13061 0 3700 -516.13172 -516.13172 55.020977 41.107299 107.95929 15.99634 -516.13172 0 3800 -516.13197 -516.13197 -11.630681 14.353342 -26.585874 -22.659511 -516.13197 0 3900 -516.13245 -516.13245 -4.3857552 -4.5572991 -5.5742386 -3.025728 -516.13245 0 4000 -516.13248 -516.13248 9.6610322 7.7506382 12.199229 9.0332298 -516.13248 0 4100 -516.13255 -516.13255 -0.74825795 -0.17831841 -1.4979201 -0.56853532 -516.13255 0 4200 -516.13256 -516.13256 -1.2792162 -0.80687964 -1.1380415 -1.8927274 -516.13256 0 4300 -516.13256 -516.13256 -1.6715936 -1.8404404 -0.16978714 -3.0045532 -516.13256 0 4400 -516.13257 -516.13257 -0.97669787 -1.5211064 -1.8986111 0.48962389 -516.13257 0 4500 -516.13257 -516.13257 -7.6217376 -3.9041649 -9.8159932 -9.1450548 -516.13257 0 4600 -516.13257 -516.13257 -0.40666076 -0.52443754 -0.27571749 -0.41982725 -516.13257 0 4700 -516.13257 -516.13257 -0.013510921 -0.084651037 0.086328565 -0.042210291 -516.13257 0 4800 -516.13257 -516.13257 -0.003363383 -0.0023785888 -0.0029289301 -0.0047826301 -516.13257 0 4858 -516.13257 -516.13257 0.00019895707 5.6965447e-05 0.00019221785 0.00034768792 -516.13257 0 Loop time of 2.4567 on 1 procs for 2065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936585021 -516.132567398 -516.132567398 Force two-norm initial, final = 10.5088 9.89639e-07 Force max component initial, final = 8.25714 2.74692e-07 Final line search alpha, max atom move = 1 2.74692e-07 Iterations, force evaluations = 2065 4128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8382 | 1.8382 | 1.8382 | 0.0 | 74.82 Neigh | 0.33844 | 0.33844 | 0.33844 | 0.0 | 13.78 Comm | 0.086103 | 0.086103 | 0.086103 | 0.0 | 3.50 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1935 | | | 7.88 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 = 693 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4858 -516.1321 -516.1321 1.8965845 -85.97306 87.120378 4.5424351 -516.1321 0 4900 -516.13211 -516.13211 -0.34880689 -0.46189038 -0.37583609 -0.2086942 -516.13211 0 4951 -516.13211 -516.13211 0.00050952899 0.016782061 0.0050130035 -0.020266477 -516.13211 0 Loop time of 0.078995 on 1 procs for 93 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 = -516.13210404 -516.132107062 -516.132107062 Force two-norm initial, final = 0.0967673 2.1501e-05 Force max component initial, final = 0.0688248 1.60104e-05 Final line search alpha, max atom move = 1 1.60104e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069991 | 0.069991 | 0.069991 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022264 | 0.0022264 | 0.0022264 | 0.0 | 2.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.11 Other | | 0.006674 | | | 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 = 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 : 4951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4951 -516.13075 -516.13075 5.6454398 -84.603565 88.169353 13.370532 -516.13075 0 5000 -516.13075 -516.13075 0.013488892 0.050222719 -0.075495699 0.065739656 -516.13075 0 5089 -516.13075 -516.13075 -0.033899715 -0.051975885 -0.01611957 -0.033603689 -516.13075 0 Loop time of 0.114078 on 1 procs for 138 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 = -516.130745485 -516.130748946 -516.130748946 Force two-norm initial, final = 0.0971674 5.06975e-05 Force max component initial, final = 0.0696535 4.10627e-05 Final line search alpha, max atom move = 1 4.10627e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10013 | 0.10013 | 0.10013 | 0.0 | 87.77 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.72 Comm | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 2.85 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.09 Other | | 0.009756 | | | 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: 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 : 5089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5089 -516.12853 -516.12853 9.3546169 -82.92731 89.033099 21.958061 -516.12853 0 5100 -516.12853 -516.12853 0.25793167 0.74888721 1.1851765 -1.1602687 -516.12853 0 5200 -516.12853 -516.12853 0.030401229 0.12905102 -0.029065742 -0.0087815956 -516.12853 0 5254 -516.12853 -516.12853 0.0092833883 0.0001293529 0.014820775 0.012900037 -516.12853 0 Loop time of 0.139917 on 1 procs for 165 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.128525381 -516.128529673 -516.128529673 Force two-norm initial, final = 0.0978267 2.00841e-05 Force max component initial, final = 0.0703361 1.1708e-05 Final line search alpha, max atom move = 1 1.1708e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12294 | 0.12294 | 0.12294 | 0.0 | 87.87 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.56 Comm | 0.0039408 | 0.0039408 | 0.0039408 | 0.0 | 2.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.11 Other | | 0.01207 | | | 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 = 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 : 5254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5254 -516.12548 -516.12548 13.146714 -80.705547 89.794676 30.351014 -516.12548 0 5300 -516.12549 -516.12549 0.01154143 -0.07278936 -0.038741151 0.1461548 -516.12549 0 5400 -516.12549 -516.12549 -0.045414777 -0.096010131 -0.053029123 0.012794924 -516.12549 0 5433 -516.12549 -516.12549 -0.083380061 -0.19214075 -0.050556834 -0.0074425968 -516.12549 0 Loop time of 0.146967 on 1 procs for 179 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 = -516.125483316 -516.125488799 -516.125488799 Force two-norm initial, final = 0.0986374 0.000159432 Force max component initial, final = 0.0709381 0.0001518 Final line search alpha, max atom move = 1 0.0001518 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12882 | 0.12882 | 0.12882 | 0.0 | 87.65 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 1.07 Comm | 0.0041618 | 0.0041618 | 0.0041618 | 0.0 | 2.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.10 Other | | 0.01224 | | | 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: 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 : 5433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5433 -516.12166 -516.12166 16.82292 -78.274951 90.313501 38.430209 -516.12166 0 5500 -516.12167 -516.12167 -1.0835931 -0.91236183 -2.100702 -0.23771548 -516.12167 0 5600 -516.12167 -516.12167 0.074790702 -0.085591429 -0.43523521 0.74519875 -516.12167 0 5700 -516.12167 -516.12167 -0.093366986 -0.25922553 -0.10764104 0.086765613 -516.12167 0 5800 -516.12167 -516.12167 0.001461717 -0.019281575 0.020598269 0.0030684569 -516.12167 0 5883 -516.12167 -516.12167 -0.00071824028 -0.0014823694 -0.00061528508 -5.7066349e-05 -516.12167 0 Loop time of 0.377986 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 = -516.121661639 -516.121668652 -516.121668652 Force two-norm initial, final = 0.0996384 1.30303e-06 Force max component initial, final = 0.0713485 1.17115e-06 Final line search alpha, max atom move = 1 1.17115e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33302 | 0.33302 | 0.33302 | 0.0 | 88.10 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.42 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 2.87 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03211 | | | 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: 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 : 5883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5883 -516.11711 -516.11711 20.703927 -74.976443 90.805904 46.282319 -516.11711 0 5900 -516.11711 -516.11711 0.73423378 -0.73765675 1.289406 1.6509521 -516.11711 0 6000 -516.11711 -516.11711 -0.018613703 0.017205423 -0.012006389 -0.061040143 -516.11711 0 6100 -516.11711 -516.11711 4.1519985e-05 0.00017936905 -0.00096574533 0.00091093623 -516.11711 0 6172 -516.11711 -516.11711 -1.4712213e-05 -2.1734069e-05 -3.1693189e-05 9.2906207e-06 -516.11711 0 Loop time of 0.251624 on 1 procs for 289 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.1171054 -516.117114159 -516.117114159 Force two-norm initial, final = 0.100617 6.27995e-08 Force max component initial, final = 0.0717382 2.50374e-08 Final line search alpha, max atom move = 1 2.50374e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21963 | 0.21963 | 0.21963 | 0.0 | 87.28 Neigh | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.92 Comm | 0.0073123 | 0.0073123 | 0.0073123 | 0.0 | 2.91 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.09 Other | | 0.02207 | | | 8.77 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 = 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 : 6172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6172 -516.11186 -516.11186 24.547806 -71.356533 91.117528 53.882422 -516.11186 0 6200 -516.11187 -516.11187 -3.5308512 -4.4333668 -13.024486 6.8652994 -516.11187 0 6300 -516.11187 -516.11187 0.0064512158 -0.021113328 -0.0042528094 0.044719784 -516.11187 0 6400 -516.11187 -516.11187 0.001384821 -0.027907277 -0.0010079171 0.033069657 -516.11187 0 6465 -516.11187 -516.11187 -0.00045147293 -0.0038485901 0.00023253793 0.0022616334 -516.11187 0 Loop time of 0.236423 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.111861907 -516.111872695 -516.111872695 Force two-norm initial, final = 0.101735 4.0089e-06 Force max component initial, final = 0.0719852 3.04065e-06 Final line search alpha, max atom move = 1 3.04065e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20864 | 0.20864 | 0.20864 | 0.0 | 88.25 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.34 Comm | 0.0067208 | 0.0067208 | 0.0067208 | 0.0 | 2.84 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.09 Other | | 0.02 | | | 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: 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 : 6465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6465 -516.10598 -516.10598 28.443732 -67.205291 91.301206 61.23528 -516.10598 0 6500 -516.10599 -516.10599 -0.48331492 -1.7350953 0.07723896 0.20791157 -516.10599 0 6600 -516.10599 -516.10599 0.024456906 0.025161876 0.053381653 -0.0051728095 -516.10599 0 6688 -516.10599 -516.10599 0.0022236188 0.019194833 0.00022799572 -0.012751972 -516.10599 0 Loop time of 0.202983 on 1 procs for 223 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 = -516.105980897 -516.105993928 -516.105993928 Force two-norm initial, final = 0.102914 2.05384e-05 Force max component initial, final = 0.0721313 1.51655e-05 Final line search alpha, max atom move = 1 1.51655e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17724 | 0.17724 | 0.17724 | 0.0 | 87.32 Neigh | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.79 Comm | 0.005882 | 0.005882 | 0.005882 | 0.0 | 2.90 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.10 Other | | 0.01803 | | | 8.88 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 : 6688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6688 -516.09951 -516.09951 32.410494 -62.464986 91.366039 68.330429 -516.09951 0 6700 -516.09953 -516.09953 4.50592 -1.8785583 6.3526911 9.0436271 -516.09953 0 6800 -516.09953 -516.09953 -0.40664917 -0.71634341 0.42910755 -0.93271164 -516.09953 0 6900 -516.09953 -516.09953 -0.20367863 -0.35941197 -0.2241528 -0.02747112 -516.09953 0 7000 -516.09953 -516.09953 -0.027090396 -0.050778189 -0.1141316 0.083638601 -516.09953 0 7100 -516.09953 -516.09953 -4.0790033e-05 0.00047140585 0.00039318551 -0.00098696145 -516.09953 0 7200 -516.09953 -516.09953 -2.0311624e-07 7.0655308e-06 -9.3663927e-06 1.6915132e-06 -516.09953 0 7284 -516.09953 -516.09953 2.182096e-09 -3.8740784e-08 1.9915936e-08 2.5371136e-08 -516.09953 0 Loop time of 0.536119 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 = -516.099514219 -516.099529673 -516.099529673 Force two-norm initial, final = 0.104134 4.67934e-11 Force max component initial, final = 0.0721837 3.06088e-11 Final line search alpha, max atom move = 1 3.06088e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46859 | 0.46859 | 0.46859 | 0.0 | 87.40 Neigh | 0.0040882 | 0.0040882 | 0.0040882 | 0.0 | 0.76 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 2.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.10 Other | | 0.04726 | | | 8.81 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 : 7284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7284 -516.09252 -516.09252 36.448913 -57.187092 91.318654 75.215178 -516.09252 0 7300 -516.09253 -516.09253 1.7530362 4.7588758 -4.7401121 5.240345 -516.09253 0 7400 -516.09253 -516.09253 -1.4511638 -0.63458797 -1.5302945 -2.188609 -516.09253 0 7500 -516.09253 -516.09253 0.78368055 1.3594876 0.46646033 0.5250937 -516.09253 0 7600 -516.09253 -516.09253 0.38004204 0.54252282 0.059336269 0.53826703 -516.09253 0 7700 -516.09253 -516.09253 -0.02875697 -0.019275387 -0.01724071 -0.049754814 -516.09253 0 7758 -516.09253 -516.09253 -0.01496314 0.014868142 -0.012831198 -0.046926364 -516.09253 0 Loop time of 0.382415 on 1 procs for 474 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.092515683 -516.092533745 -516.092533745 Force two-norm initial, final = 0.105449 4.12289e-05 Force max component initial, final = 0.0721476 3.70748e-05 Final line search alpha, max atom move = 1 3.70748e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33703 | 0.33703 | 0.33703 | 0.0 | 88.13 Neigh | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.41 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 2.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.10 Other | | 0.03235 | | | 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: 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 : 7758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -516.08504 -516.08504 40.559654 -51.278412 91.152437 81.804937 -516.08504 0 7800 -516.08506 -516.08506 -1.459954 -0.91544843 -2.0916577 -1.372756 -516.08506 0 7900 -516.08506 -516.08506 0.0014689027 0.18817401 0.015976626 -0.19974392 -516.08506 0 8000 -516.08506 -516.08506 0.014183011 0.021847008 0.013106414 0.0075956093 -516.08506 0 8034 -516.08506 -516.08506 0.00023745597 -0.00035166423 0.00050022149 0.00056381064 -516.08506 0 Loop time of 0.225286 on 1 procs for 276 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 = -516.085041014 -516.085061812 -516.085061812 Force two-norm initial, final = 0.106805 9.49575e-07 Force max component initial, final = 0.0720177 4.45455e-07 Final line search alpha, max atom move = 1 4.45455e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19735 | 0.19735 | 0.19735 | 0.0 | 87.60 Neigh | 0.0023739 | 0.0023739 | 0.0023739 | 0.0 | 1.05 Comm | 0.0064695 | 0.0064695 | 0.0064695 | 0.0 | 2.87 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.10 Other | | 0.01882 | | | 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: 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 = 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 : 8034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8034 -516.07715 -516.07715 44.790706 -44.793332 90.910563 88.254886 -516.07715 0 8100 -516.07717 -516.07717 -0.52580885 -0.43562019 -0.94194356 -0.19986279 -516.07717 0 8200 -516.07717 -516.07717 -0.087306214 0.044480569 -0.25700947 -0.049389738 -516.07717 0 8300 -516.07717 -516.07717 -0.034401542 -0.033286321 -0.0288786 -0.041039704 -516.07717 0 8400 -516.07717 -516.07717 -0.001743899 -0.00033518327 -0.0027164349 -0.0021800787 -516.07717 0 8500 -516.07717 -516.07717 -1.6659668e-05 -1.6679418e-05 -1.7995916e-05 -1.530367e-05 -516.07717 0 8600 -516.07717 -516.07717 -2.0091932e-07 -3.3253914e-07 4.8647423e-08 -3.1886624e-07 -516.07717 0 8622 -516.07717 -516.07717 -2.7420662e-08 -1.2833984e-08 -3.5091178e-08 -3.4336823e-08 -516.07717 0 Loop time of 0.482692 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.077147591 -516.077171247 -516.077171247 Force two-norm initial, final = 0.108343 4.26369e-11 Force max component initial, final = 0.0718283 2.77254e-11 Final line search alpha, max atom move = 1 2.77254e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 87.75 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 0.80 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 2.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04086 | | | 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: 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 = 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 : 8622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8622 -516.06889 -516.06889 49.103527 -37.684479 90.561082 94.433976 -516.06889 0 8700 -516.06892 -516.06892 1.5254814 1.525447 3.5443964 -0.49339911 -516.06892 0 8800 -516.06892 -516.06892 0.14709799 -0.15095245 0.30892939 0.28331702 -516.06892 0 8900 -516.06892 -516.06892 -0.0068943085 0.030731349 0.028023753 -0.079438028 -516.06892 0 9000 -516.06892 -516.06892 -0.00034503951 0.012578915 0.012364159 -0.025978192 -516.06892 0 9014 -516.06892 -516.06892 4.3579347e-08 -0.00083218866 0.00040655521 0.00042576419 -516.06892 0 Loop time of 0.321938 on 1 procs for 392 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068894346 -516.068920961 -516.068920961 Force two-norm initial, final = 0.110006 1.06693e-06 Force max component initial, final = 0.0746141 6.57565e-07 Final line search alpha, max atom move = 1 6.57565e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28063 | 0.28063 | 0.28063 | 0.0 | 87.17 Neigh | 0.0047448 | 0.0047448 | 0.0047448 | 0.0 | 1.47 Comm | 0.0092068 | 0.0092068 | 0.0092068 | 0.0 | 2.86 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.10 Other | | 0.02698 | | | 8.38 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 : 9014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9014 -516.06034 -516.06034 53.508196 -29.980318 90.121254 100.38365 -516.06034 0 9100 -516.06037 -516.06037 1.0802383 1.1187486 2.2372558 -0.11528943 -516.06037 0 9200 -516.06037 -516.06037 0.30289092 0.6861853 0.51175966 -0.28927219 -516.06037 0 9300 -516.06037 -516.06037 0.045379657 -0.044209478 0.1375413 0.042807148 -516.06037 0 9400 -516.06037 -516.06037 0.0001093519 -0.00096100059 -0.0002989397 0.001587996 -516.06037 0 9455 -516.06037 -516.06037 -1.3190594e-05 -0.00013799936 -0.00010357414 0.00020200172 -516.06037 0 Loop time of 0.375687 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.060341564 -516.060371221 -516.060371221 Force two-norm initial, final = 0.111867 2.93287e-07 Force max component initial, final = 0.0793173 1.5961e-07 Final line search alpha, max atom move = 1 1.5961e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32743 | 0.32743 | 0.32743 | 0.0 | 87.16 Neigh | 0.004709 | 0.004709 | 0.004709 | 0.0 | 1.25 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 2.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.09 Other | | 0.03225 | | | 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 = 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 : 9455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9455 -516.05155 -516.05155 57.996088 -21.703719 89.591589 106.1004 -516.05155 0 9500 -516.05158 -516.05158 18.644317 11.32863 30.351476 14.252844 -516.05158 0 9600 -516.05158 -516.05158 -0.15677834 -0.51417447 -0.10624954 0.15008898 -516.05158 0 9700 -516.05158 -516.05158 -0.028228499 -0.03485255 -0.025826054 -0.024006893 -516.05158 0 9800 -516.05158 -516.05158 0.00053282449 0.00076755479 0.00060210732 0.00022881138 -516.05158 0 9900 -516.05158 -516.05158 -1.7237914e-08 -4.1721125e-09 -1.7310866e-09 -4.5810544e-08 -516.05158 0 9995 -516.05158 -516.05158 -1.2775773e-09 -1.2471885e-08 2.3070378e-08 -1.4431225e-08 -516.05158 0 Loop time of 0.449988 on 1 procs for 540 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 = -516.051550673 -516.051583437 -516.051583437 Force two-norm initial, final = 0.11397 2.37856e-11 Force max component initial, final = 0.0838369 1.82296e-11 Final line search alpha, max atom move = 1 1.82296e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39237 | 0.39237 | 0.39237 | 0.0 | 87.20 Neigh | 0.0061438 | 0.0061438 | 0.0061438 | 0.0 | 1.37 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 2.88 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.09 Other | | 0.038 | | | 8.44 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 : 9995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -516.04258 -516.04258 62.5519 -12.901365 88.975793 111.58127 -516.04258 0 10000 -516.0426 -516.0426 -61.94538 -130.22523 4.1139657 -59.724874 -516.0426 0 10100 -516.04262 -516.04262 0.70635132 1.1556601 0.20949776 0.75389612 -516.04262 0 10200 -516.04262 -516.04262 0.016093043 0.003289636 0.021443617 0.023545875 -516.04262 0 10300 -516.04262 -516.04262 0.00082514061 0.00033826245 0.0015150365 0.00062212291 -516.04262 0 10400 -516.04262 -516.04262 7.6300909e-06 6.0954975e-06 1.6146059e-05 6.4871592e-07 -516.04262 0 10485 -516.04262 -516.04262 -3.924837e-09 3.4562761e-08 -6.5482137e-09 -3.9789059e-08 -516.04262 0 Loop time of 0.405177 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042583979 -516.042619896 -516.042619896 Force two-norm initial, final = 0.116356 4.22032e-11 Force max component initial, final = 0.0881707 3.14412e-11 Final line search alpha, max atom move = 1 3.14412e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35351 | 0.35351 | 0.35351 | 0.0 | 87.25 Neigh | 0.0046909 | 0.0046909 | 0.0046909 | 0.0 | 1.16 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 2.89 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.10 Other | | 0.03478 | | | 8.58 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: 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 : 10485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10485 -516.0335 -516.0335 67.141221 -3.6501275 88.264249 116.80954 -516.0335 0 10500 -516.03354 -516.03354 -18.025704 -16.25434 -20.403095 -17.419675 -516.03354 0 10600 -516.03354 -516.03354 -0.04107656 -0.0096515636 -0.056449138 -0.057128978 -516.03354 0 10700 -516.03354 -516.03354 -0.04745323 -0.027642542 -0.0611371 -0.053580049 -516.03354 0 10760 -516.03354 -516.03354 -0.0006651154 -0.00044798266 -0.00070738889 -0.00083997464 -516.03354 0 Loop time of 0.239503 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.03350435 -516.03354345 -516.03354345 Force two-norm initial, final = 0.119046 1.12954e-06 Force max component initial, final = 0.0923054 6.63771e-07 Final line search alpha, max atom move = 1 6.63771e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20617 | 0.20617 | 0.20617 | 0.0 | 86.08 Neigh | 0.0055199 | 0.0055199 | 0.0055199 | 0.0 | 2.30 Comm | 0.0071356 | 0.0071356 | 0.0071356 | 0.0 | 2.98 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.09 Other | | 0.02041 | | | 8.52 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: 19622 ave 19622 max 19622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19622 Ave neighs/atom = 169.155 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10760 -516.02437 -516.02437 71.721147 5.9464833 87.453737 121.76322 -516.02437 0 10800 -516.02442 -516.02442 -1.495485 3.5462263 -5.5601608 -2.4725204 -516.02442 0 10900 -516.02442 -516.02442 1.2731169 1.2806697 2.0606049 0.47807619 -516.02442 0 11000 -516.02442 -516.02442 0.42042581 0.38685241 0.69293904 0.18148598 -516.02442 0 11100 -516.02442 -516.02442 0.18074596 0.14264269 0.29735255 0.10224266 -516.02442 0 11200 -516.02442 -516.02442 -9.3596865e-06 -7.8259266e-05 -4.8701627e-05 9.8881833e-05 -516.02442 0 11300 -516.02442 -516.02442 -1.5420856e-08 6.5365192e-08 6.9396316e-08 -1.8102407e-07 -516.02442 0 11400 -516.02442 -516.02442 7.3152626e-09 5.3298962e-09 9.6976783e-09 6.9182131e-09 -516.02442 0 11412 -516.02442 -516.02442 3.397528e-09 -5.3446404e-09 8.7373158e-09 6.7999085e-09 -516.02442 0 Loop time of 0.586074 on 1 procs for 652 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.024374814 -516.024417088 -516.024417088 Force two-norm initial, final = 0.122042 1.1284e-11 Force max component initial, final = 0.0962238 6.90487e-12 Final line search alpha, max atom move = 1 6.90487e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50862 | 0.50862 | 0.50862 | 0.0 | 86.78 Neigh | 0.0071907 | 0.0071907 | 0.0071907 | 0.0 | 1.23 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 2.94 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05235 | | | 8.93 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: 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 = 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 : 11412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11412 -516.01526 -516.01526 76.235653 15.746123 86.541485 126.41935 -516.01526 0 11500 -516.0153 -516.0153 -0.062820967 -0.81975395 1.4756236 -0.84433258 -516.0153 0 11600 -516.0153 -516.0153 -0.058191655 -0.34399469 0.10918636 0.060233364 -516.0153 0 11628 -516.0153 -516.0153 0.033753774 0.052994029 0.041856221 0.0064110716 -516.0153 0 Loop time of 0.183139 on 1 procs for 216 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 = -516.015258011 -516.015303406 -516.015303406 Force two-norm initial, final = 0.125321 6.59919e-05 Force max component initial, final = 0.0999076 4.18826e-05 Final line search alpha, max atom move = 1 4.18826e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15592 | 0.15592 | 0.15592 | 0.0 | 85.14 Neigh | 0.0062928 | 0.0062928 | 0.0062928 | 0.0 | 3.44 Comm | 0.0054951 | 0.0054951 | 0.0054951 | 0.0 | 3.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.09 Other | | 0.01522 | | | 8.31 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: 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 = 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 : 11628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11628 -516.00622 -516.00622 80.63218 25.600851 85.554092 130.7416 -516.00622 0 11700 -516.00626 -516.00626 -1.1091921 -0.66771385 -2.8051836 0.14532119 -516.00626 0 11800 -516.00626 -516.00626 -0.5833721 -1.0319125 0.28852185 -1.0067257 -516.00626 0 11900 -516.00626 -516.00626 0.37700484 0.79269241 0.049026042 0.28929607 -516.00626 0 12000 -516.00626 -516.00626 0.37477034 0.30008179 0.51901817 0.30521105 -516.00626 0 12100 -516.00626 -516.00626 0.0061908138 0.01201207 -0.0026128701 0.0091732411 -516.00626 0 12200 -516.00626 -516.00626 0.00037399461 0.00043453544 -5.979473e-05 0.00074724313 -516.00626 0 12226 -516.00626 -516.00626 2.0317336e-05 6.9201515e-05 -0.00038390079 0.00037565129 -516.00626 0 Loop time of 0.501144 on 1 procs for 598 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 = -516.006215537 -516.006263914 -516.006263914 Force two-norm initial, final = 0.128839 4.34428e-07 Force max component initial, final = 0.103328 3.03417e-07 Final line search alpha, max atom move = 1 3.03417e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43712 | 0.43712 | 0.43712 | 0.0 | 87.22 Neigh | 0.0056005 | 0.0056005 | 0.0056005 | 0.0 | 1.12 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.0432 | | | 8.62 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: 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 = 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 : 12226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12226 -515.99731 -515.99731 84.696537 35.08814 84.348611 134.65286 -515.99731 0 12300 -515.99736 -515.99736 -2.2938196 -7.8102699 0.54917962 0.37963158 -515.99736 0 12400 -515.99736 -515.99736 0.44829978 1.0724702 0.31016376 -0.037734608 -515.99736 0 12500 -515.99736 -515.99736 0.31748861 -0.056512566 0.70128013 0.30769828 -515.99736 0 12600 -515.99736 -515.99736 -0.18227171 -0.21471342 -0.23974186 -0.092359851 -515.99736 0 12700 -515.99736 -515.99736 -0.0013034751 -0.0018875483 -0.00055535646 -0.0014675207 -515.99736 0 12734 -515.99736 -515.99736 -0.00019397233 -0.0010235941 0.0005132718 -7.1594666e-05 -515.99736 0 Loop time of 0.423396 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997306916 -515.997358158 -515.997358158 Force two-norm initial, final = 0.132379 9.1185e-07 Force max component initial, final = 0.106425 8.09049e-07 Final line search alpha, max atom move = 1 8.09049e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36808 | 0.36808 | 0.36808 | 0.0 | 86.93 Neigh | 0.0062659 | 0.0062659 | 0.0062659 | 0.0 | 1.48 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 2.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03615 | | | 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: 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 = 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 : 12734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12734 -515.98859 -515.98859 88.384648 44.030894 83.026454 138.0966 -515.98859 0 12800 -515.98864 -515.98864 4.4370373 5.3941461 5.4392515 2.4777144 -515.98864 0 12900 -515.98864 -515.98864 0.29159409 0.31056712 0.72579593 -0.16158078 -515.98864 0 13000 -515.98864 -515.98864 0.021279172 -0.24744213 -0.076345147 0.38762479 -515.98864 0 13100 -515.98864 -515.98864 0.025934161 0.045126308 0.062577417 -0.029901242 -515.98864 0 13166 -515.98864 -515.98864 0.0017619129 0.0012282592 0.0016244805 0.0024329991 -515.98864 0 Loop time of 0.388341 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98858883 -515.988642617 -515.988642617 Force two-norm initial, final = 0.135836 2.52366e-06 Force max component initial, final = 0.109152 1.92308e-06 Final line search alpha, max atom move = 1 1.92308e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33628 | 0.33628 | 0.33628 | 0.0 | 86.60 Neigh | 0.0055358 | 0.0055358 | 0.0055358 | 0.0 | 1.43 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.97 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03456 | | | 8.90 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: 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 = 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 : 13166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13166 -515.98011 -515.98011 91.482622 51.959376 81.512867 140.97562 -515.98011 0 13200 -515.98017 -515.98017 -1.9961356 -1.8789401 -1.6308908 -2.4785758 -515.98017 0 13300 -515.98017 -515.98017 -0.29482156 0.12601032 -0.32585906 -0.68461594 -515.98017 0 13400 -515.98017 -515.98017 -0.12429463 -0.19297267 0.15098275 -0.33089395 -515.98017 0 13500 -515.98017 -515.98017 -0.010763986 -0.029223762 0.024206844 -0.02727504 -515.98017 0 13513 -515.98017 -515.98017 0.012340973 0.031401581 0.043883923 -0.038262585 -515.98017 0 Loop time of 0.332916 on 1 procs for 347 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 = -515.980113423 -515.980169335 -515.980169335 Force two-norm initial, final = 0.138923 5.46239e-05 Force max component initial, final = 0.111434 3.46897e-05 Final line search alpha, max atom move = 1 3.46897e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28336 | 0.28336 | 0.28336 | 0.0 | 85.11 Neigh | 0.0088677 | 0.0088677 | 0.0088677 | 0.0 | 2.66 Comm | 0.0101 | 0.0101 | 0.0101 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.03017 | | | 9.06 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: 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 = 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 : 13513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13513 -515.97193 -515.97193 93.806941 58.420424 79.841647 143.15875 -515.97193 0 13600 -515.97198 -515.97198 -1.5357332 -0.52688833 -1.7025176 -2.3777937 -515.97198 0 13700 -515.97198 -515.97198 -0.30057485 -0.52149529 -0.058905912 -0.32132335 -515.97198 0 13800 -515.97198 -515.97198 -0.13718565 -0.21305489 -0.065754179 -0.1327479 -515.97198 0 13900 -515.97198 -515.97198 0.013425704 0.0072307175 0.0095729042 0.023473489 -515.97198 0 13920 -515.97198 -515.97198 0.11619822 0.17734254 0.068267418 0.10298471 -515.97198 0 Loop time of 0.372382 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971926845 -515.971984241 -515.971984241 Force two-norm initial, final = 0.141344 0.000171311 Force max component initial, final = 0.113166 0.000140194 Final line search alpha, max atom move = 1 0.000140194 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31751 | 0.31751 | 0.31751 | 0.0 | 85.26 Neigh | 0.010523 | 0.010523 | 0.010523 | 0.0 | 2.83 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 3.02 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.10 Other | | 0.03267 | | | 8.77 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: 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 = 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 : 13920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13920 -515.96407 -515.96407 95.127051 62.860507 77.84534 144.67531 -515.96407 0 14000 -515.96412 -515.96412 -0.77846799 -0.70832774 -0.65032939 -0.97674682 -515.96412 0 14100 -515.96412 -515.96412 -0.42281851 -0.44005569 0.41844497 -1.2468448 -515.96412 0 14200 -515.96413 -515.96413 -0.24031521 -0.74581991 -0.25109825 0.27597251 -515.96413 0 14300 -515.96413 -515.96413 -0.070094539 -1.0917829 0.023059318 0.85843997 -515.96413 0 14400 -515.96413 -515.96413 0.0072537087 0.012955658 0.014420514 -0.0056150458 -515.96413 0 14485 -515.96413 -515.96413 -4.8450528e-06 6.3929312e-05 4.2248652e-05 -0.00012071312 -515.96413 0 Loop time of 0.470796 on 1 procs for 565 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964067042 -515.964125352 -515.964125352 Force two-norm initial, final = 0.142792 1.24166e-07 Force max component initial, final = 0.114371 9.54302e-08 Final line search alpha, max atom move = 1 9.54302e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40802 | 0.40802 | 0.40802 | 0.0 | 86.67 Neigh | 0.0078502 | 0.0078502 | 0.0078502 | 0.0 | 1.67 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 2.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.04041 | | | 8.58 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: 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 = 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 : 14485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14485 -515.95656 -515.95656 94.888711 64.240885 75.434067 144.99118 -515.95656 0 14500 -515.95661 -515.95661 -3.7206047 -3.1091002 -3.5926035 -4.4601104 -515.95661 0 14600 -515.95662 -515.95662 2.0420514 0.15673167 3.5905374 2.3788851 -515.95662 0 14700 -515.95662 -515.95662 0.5621715 1.3794712 0.88905744 -0.58201417 -515.95662 0 14800 -515.95662 -515.95662 -0.26777745 -0.65488269 -0.32613037 0.1776807 -515.95662 0 14900 -515.95662 -515.95662 -2.7499974e-05 0.0016114846 0.00030214399 -0.0019961286 -515.95662 0 14972 -515.95662 -515.95662 3.7847281e-05 0.0010041362 -0.00070406771 -0.00018652665 -515.95662 0 Loop time of 0.415137 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.956562579 -515.956620712 -515.956620712 Force two-norm initial, final = 0.1425 9.8667e-07 Force max component initial, final = 0.114628 7.9389e-07 Final line search alpha, max atom move = 1 7.9389e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 85.83 Neigh | 0.010587 | 0.010587 | 0.010587 | 0.0 | 2.55 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 3.01 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03528 | | | 8.50 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 = 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 : 14972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14972 -515.94943 -515.94943 93.162173 62.442164 72.725215 144.31914 -515.94943 0 15000 -515.94948 -515.94948 0.65591336 5.4580948 -2.1473708 -1.3429838 -515.94948 0 15100 -515.94949 -515.94949 0.31787118 -1.4728572 1.7688306 0.65764012 -515.94949 0 15200 -515.94949 -515.94949 0.99217567 0.44494849 0.27638782 2.2551907 -515.94949 0 15300 -515.94949 -515.94949 0.26905771 -0.24723697 0.085686924 0.96872318 -515.94949 0 15400 -515.94949 -515.94949 0.012351346 0.012641675 0.011858316 0.012554046 -515.94949 0 15416 -515.94949 -515.94949 -0.0036367644 -0.0027268434 -0.0092555624 0.0010721127 -515.94949 0 Loop time of 0.450088 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 = -515.94942941 -515.949486356 -515.949486356 Force two-norm initial, final = 0.140545 9.33619e-06 Force max component initial, final = 0.114104 7.31821e-06 Final line search alpha, max atom move = 1 7.31821e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38881 | 0.38881 | 0.38881 | 0.0 | 86.39 Neigh | 0.004725 | 0.004725 | 0.004725 | 0.0 | 1.05 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 2.99 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.04258 | | | 9.46 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 = 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 : 15416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15416 -515.94267 -515.94267 89.620876 56.78916 69.613331 142.46014 -515.94267 0 15500 -515.94272 -515.94272 -3.8769936 -5.1535917 -2.609758 -3.8676311 -515.94272 0 15600 -515.94272 -515.94272 0.57916441 -0.42643883 -0.38701302 2.5509451 -515.94272 0 15700 -515.94272 -515.94272 1.3773483 1.5601371 1.6219598 0.94994797 -515.94272 0 15800 -515.94272 -515.94272 -0.0018507984 0.089196915 0.00887226 -0.10362157 -515.94272 0 15859 -515.94272 -515.94272 0.0050435575 0.013205331 0.012091042 -0.0101657 -515.94272 0 Loop time of 0.456469 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942670045 -515.94272465 -515.94272465 Force two-norm initial, final = 0.136614 1.82458e-05 Force max component initial, final = 0.112641 1.04416e-05 Final line search alpha, max atom move = 1 1.04416e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39066 | 0.39066 | 0.39066 | 0.0 | 85.58 Neigh | 0.0083494 | 0.0083494 | 0.0083494 | 0.0 | 1.83 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 3.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.11 Other | | 0.04316 | | | 9.45 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 = 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 : 15859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15859 -515.93627 -515.93627 84.188449 47.062331 66.131796 139.37122 -515.93627 0 15900 -515.93632 -515.93632 1.739856 0.50252 5.7150843 -0.99803634 -515.93632 0 16000 -515.93632 -515.93632 -0.13368757 0.12363825 -0.28413708 -0.24056386 -515.93632 0 16100 -515.93632 -515.93632 -0.0059049093 0.011523413 -0.018181236 -0.011056904 -515.93632 0 16161 -515.93632 -515.93632 0.0064975647 0.0037922594 -0.010586816 0.02628725 -515.93632 0 Loop time of 0.348635 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.936272215 -515.936323414 -515.936323414 Force two-norm initial, final = 0.130828 2.3743e-05 Force max component initial, final = 0.110205 2.07863e-05 Final line search alpha, max atom move = 1 2.07863e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29162 | 0.29162 | 0.29162 | 0.0 | 83.65 Neigh | 0.012467 | 0.012467 | 0.012467 | 0.0 | 3.58 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 3.09 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.10 Other | | 0.03336 | | | 9.57 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 = 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 : 16161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16161 -515.93021 -515.93021 76.971843 33.455413 62.247977 135.21214 -515.93021 0 16200 -515.93025 -515.93025 -0.39746073 -4.6754973 13.22816 -9.7450453 -515.93025 0 16300 -515.93026 -515.93026 0.19281259 -0.56050634 0.49433288 0.64461123 -515.93026 0 16400 -515.93026 -515.93026 0.014590497 -0.021130989 -0.053332712 0.11823519 -515.93026 0 16500 -515.93026 -515.93026 -0.00039244264 0.012873388 -0.014827447 0.00077673109 -515.93026 0 16600 -515.93026 -515.93026 0.00012589936 0.00025207798 -7.1270207e-05 0.00019689031 -515.93026 0 16657 -515.93026 -515.93026 1.8492254e-08 -9.1424761e-10 -1.837931e-07 2.4018411e-07 -515.93026 0 Loop time of 0.57473 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930209457 -515.930256438 -515.930256438 Force two-norm initial, final = 0.123754 3.55773e-10 Force max component initial, final = 0.106922 1.89932e-10 Final line search alpha, max atom move = 1 1.89932e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48799 | 0.48799 | 0.48799 | 0.0 | 84.91 Neigh | 0.011969 | 0.011969 | 0.011969 | 0.0 | 2.08 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.05639 | | | 9.81 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 = 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 : 16657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16657 -515.92444 -515.92444 68.403611 16.909253 58.148637 130.15294 -515.92444 0 16700 -515.92448 -515.92448 0.42692731 0.55445012 -0.62383529 1.3501671 -515.92448 0 16800 -515.92449 -515.92449 0.03862752 0.054854726 -0.050299117 0.11132695 -515.92449 0 16900 -515.92449 -515.92449 0.016336071 0.062951306 -0.12831149 0.1143684 -515.92449 0 17000 -515.92449 -515.92449 0.013508562 0.009551687 0.019284229 0.011689771 -515.92449 0 17047 -515.92449 -515.92449 -0.0012875173 -0.002880627 0.00030558405 -0.0012875091 -515.92449 0 Loop time of 0.404643 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924443668 -515.924485916 -515.924485916 Force two-norm initial, final = 0.1164 4.40263e-06 Force max component initial, final = 0.102926 2.27813e-06 Final line search alpha, max atom move = 1 2.27813e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 84.80 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 2.94 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 3.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.03678 | | | 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: 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 : 17047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17047 -515.91893 -515.91893 59.300111 -0.86692488 53.98823 124.77903 -515.91893 0 17100 -515.91897 -515.91897 0.20860465 2.7883338 -3.7933715 1.6308516 -515.91897 0 17200 -515.91897 -515.91897 -1.3597184 -1.9416131 -0.82886369 -1.3086784 -515.91897 0 17300 -515.91897 -515.91897 0.68748791 0.86868302 0.45062292 0.74315779 -515.91897 0 17400 -515.91897 -515.91897 0.0011653457 0.02741437 0.018510416 -0.042428749 -515.91897 0 17500 -515.91897 -515.91897 0.00058980304 0.00043663624 -0.0014033735 0.0027361464 -515.91897 0 17501 -515.91897 -515.91897 -0.00067200812 -0.0004719472 -0.00099105368 -0.00055302348 -515.91897 0 Loop time of 0.432742 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.918929618 -515.918967204 -515.918967204 Force two-norm initial, final = 0.110124 1.08036e-06 Force max component initial, final = 0.098681 7.838e-07 Final line search alpha, max atom move = 1 7.838e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37136 | 0.37136 | 0.37136 | 0.0 | 85.82 Neigh | 0.0093331 | 0.0093331 | 0.0093331 | 0.0 | 2.16 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.10 Other | | 0.03866 | | | 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: 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 = 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 : 17501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17501 -515.91362 -515.91362 50.695517 -17.539692 49.961524 119.66472 -515.91362 0 17600 -515.91366 -515.91366 6.7002092 1.2335936 7.6334186 11.233615 -515.91366 0 17700 -515.91366 -515.91366 0.0068865962 0.044771479 -0.0068629142 -0.017248777 -515.91366 0 17734 -515.91366 -515.91366 -0.0091246688 -0.05097817 0.025865492 -0.0022613278 -515.91366 0 Loop time of 0.199751 on 1 procs for 233 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913622267 -515.913655737 -515.913655737 Force two-norm initial, final = 0.105788 4.59267e-05 Force max component initial, final = 0.0946401 4.03194e-05 Final line search alpha, max atom move = 1 4.03194e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16913 | 0.16913 | 0.16913 | 0.0 | 84.67 Neigh | 0.0078249 | 0.0078249 | 0.0078249 | 0.0 | 3.92 Comm | 0.0060103 | 0.0060103 | 0.0060103 | 0.0 | 3.01 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.10 Other | | 0.01653 | | | 8.27 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: 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 : 17734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17734 -515.90848 -515.90848 43.725276 -30.625676 46.331121 115.47038 -515.90848 0 17800 -515.90851 -515.90851 0.35393086 -0.18499498 0.4510363 0.79575128 -515.90851 0 17900 -515.90851 -515.90851 -0.055487718 -0.058890873 0.43826082 -0.5458331 -515.90851 0 18000 -515.90851 -515.90851 -0.38832004 -0.46287395 -0.69558898 -0.0064971849 -515.90851 0 18100 -515.90851 -515.90851 0.0010294433 -0.033474386 0.052876354 -0.016313638 -515.90851 0 18200 -515.90851 -515.90851 -9.1492845e-05 -9.1684646e-05 -8.2231695e-05 -0.00010056219 -515.90851 0 18300 -515.90851 -515.90851 -1.3748589e-08 1.6491636e-08 -5.051873e-08 -7.2186722e-09 -515.90851 0 18309 -515.90851 -515.90851 -1.783958e-08 -2.2938985e-07 4.0475775e-07 -2.2888663e-07 -515.90851 0 Loop time of 0.477614 on 1 procs for 575 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 = -515.908484584 -515.908514849 -515.908514849 Force two-norm initial, final = 0.103355 5.03099e-10 Force max component initial, final = 0.0913261 3.20133e-10 Final line search alpha, max atom move = 1 3.20133e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41596 | 0.41596 | 0.41596 | 0.0 | 87.09 Neigh | 0.0062628 | 0.0062628 | 0.0062628 | 0.0 | 1.31 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 2.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.04092 | | | 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: 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 : 18309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18309 -515.90349 -515.90349 39.224065 -38.161681 43.172756 112.66112 -515.90349 0 18400 -515.90352 -515.90352 2.000515 1.6880134 2.7916925 1.5218389 -515.90352 0 18500 -515.90352 -515.90352 -0.052424916 0.013749684 -0.016980232 -0.1540442 -515.90352 0 18538 -515.90352 -515.90352 0.011128507 0.022872658 0.0057877304 0.004725132 -515.90352 0 Loop time of 0.190093 on 1 procs for 229 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 = -515.90349421 -515.903522292 -515.903522292 Force two-norm initial, final = 0.101883 2.5795e-05 Force max component initial, final = 0.0891069 1.80915e-05 Final line search alpha, max atom move = 1 1.80915e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16303 | 0.16303 | 0.16303 | 0.0 | 85.77 Neigh | 0.005434 | 0.005434 | 0.005434 | 0.0 | 2.86 Comm | 0.0057282 | 0.0057282 | 0.0057282 | 0.0 | 3.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.09 Other | | 0.01569 | | | 8.25 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 = 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 : 18538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18538 -515.89865 -515.89865 37.194508 -40.212108 40.561565 111.23407 -515.89865 0 18600 -515.89867 -515.89867 -0.62377439 -0.8966232 -0.29183743 -0.68286254 -515.89867 0 18700 -515.89867 -515.89867 -0.21460485 -0.29381553 -0.61286247 0.26286345 -515.89867 0 18800 -515.89867 -515.89867 -0.037350706 -0.041714819 -0.04898319 -0.02135411 -515.89867 0 18900 -515.89867 -515.89867 -8.1683623e-06 -4.3802766e-06 -1.1520747e-05 -8.6040628e-06 -515.89867 0 18966 -515.89867 -515.89867 -1.4934726e-08 -5.36294e-08 2.5483428e-08 -1.6658207e-08 -515.89867 0 Loop time of 0.352996 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898645893 -515.898672597 -515.898672597 Force two-norm initial, final = 0.100557 1.27135e-10 Force max component initial, final = 0.0879806 4.24202e-11 Final line search alpha, max atom move = 1 4.24202e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30813 | 0.30813 | 0.30813 | 0.0 | 87.29 Neigh | 0.004204 | 0.004204 | 0.004204 | 0.0 | 1.19 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.10 Other | | 0.03003 | | | 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: 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 : 18966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18966 -515.89395 -515.89395 36.794456 -38.589814 38.276525 110.69666 -515.89395 0 19000 -515.89397 -515.89397 -0.91489925 -0.86694695 -0.49220591 -1.3855449 -515.89397 0 19100 -515.89397 -515.89397 -0.26309776 -1.0815045 -0.66404115 0.95625234 -515.89397 0 19200 -515.89397 -515.89397 -0.50417598 -0.15826333 -0.28947937 -1.0647852 -515.89397 0 19300 -515.89397 -515.89397 -0.53564845 -0.77050871 -0.7027638 -0.13367285 -515.89397 0 19400 -515.89397 -515.89397 -0.0086190596 -0.0070861375 0.0040645577 -0.022835599 -515.89397 0 19500 -515.89397 -515.89397 -0.00076375661 -0.0015857962 -0.0019611933 0.0012557197 -515.89397 0 19549 -515.89397 -515.89397 0.00084265111 0.0013316562 0.0011423692 5.392798e-05 -515.89397 0 Loop time of 0.516971 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893947744 -515.893973688 -515.893973688 Force two-norm initial, final = 0.0991031 1.40877e-06 Force max component initial, final = 0.0875579 1.05335e-06 Final line search alpha, max atom move = 1 1.05335e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44902 | 0.44902 | 0.44902 | 0.0 | 86.86 Neigh | 0.0070827 | 0.0070827 | 0.0070827 | 0.0 | 1.37 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.90 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04527 | | | 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: 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 = 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 : 19549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19549 -515.88941 -515.88941 37.044324 -35.473215 36.124355 110.48183 -515.88941 0 19600 -515.88944 -515.88944 0.86534325 0.52667844 0.84212169 1.2272296 -515.88944 0 19700 -515.88944 -515.88944 0.73752179 0.21466484 1.4811629 0.51673757 -515.88944 0 19800 -515.88944 -515.88944 -0.07897746 0.17463399 -0.4443402 0.032773833 -515.88944 0 19900 -515.88944 -515.88944 0.016851968 0.012069329 0.013601822 0.024884754 -515.88944 0 20000 -515.88944 -515.88944 -4.5264976e-05 0.00016475953 -0.00012984238 -0.00017071208 -515.88944 0 20089 -515.88944 -515.88944 1.5960596e-06 1.2447193e-06 3.6839095e-06 -1.4045005e-07 -515.88944 0 Loop time of 0.448971 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 = -515.889414658 -515.889439975 -515.889439975 Force two-norm initial, final = 0.0976099 3.29225e-09 Force max component initial, final = 0.0873903 2.91402e-09 Final line search alpha, max atom move = 1 2.91402e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 87.53 Neigh | 0.0041513 | 0.0041513 | 0.0041513 | 0.0 | 0.92 Comm | 0.012906 | 0.012906 | 0.012906 | 0.0 | 2.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.09 Other | | 0.0384 | | | 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: 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 = 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 : 20089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20089 -515.88506 -515.88506 37.422834 -32.048674 34.009752 110.30742 -515.88506 0 20100 -515.88508 -515.88508 -4.6168579 -8.1320065 -2.7499169 -2.9686503 -515.88508 0 20200 -515.88509 -515.88509 -0.62546087 -0.61005816 -0.78433555 -0.4819889 -515.88509 0 20300 -515.88509 -515.88509 -0.19756099 -0.22346876 0.067288342 -0.43650255 -515.88509 0 20400 -515.88509 -515.88509 -0.043597494 -0.027989347 -0.025410715 -0.077392421 -515.88509 0 20500 -515.88509 -515.88509 0.00014160791 0.00023404104 4.4793197e-05 0.0001459895 -515.88509 0 20600 -515.88509 -515.88509 1.2899487e-05 1.3528792e-05 1.2411112e-05 1.2758557e-05 -515.88509 0 20671 -515.88509 -515.88509 -4.4583876e-08 -2.2244495e-08 -2.6159118e-08 -8.5348015e-08 -515.88509 0 Loop time of 0.485526 on 1 procs for 582 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 = -515.885062213 -515.885086878 -515.885086878 Force two-norm initial, final = 0.0961636 1.23101e-10 Force max component initial, final = 0.0872547 6.75104e-11 Final line search alpha, max atom move = 1 6.75104e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 87.19 Neigh | 0.0063136 | 0.0063136 | 0.0063136 | 0.0 | 1.30 Comm | 0.014135 | 0.014135 | 0.014135 | 0.0 | 2.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.10 Other | | 0.04117 | | | 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: 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 = 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 : 20671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20671 -515.8809 -515.8809 37.794109 -28.582356 31.880109 110.08458 -515.8809 0 20700 -515.88093 -515.88093 -1.1077353 11.140295 0.45727496 -14.920776 -515.88093 0 20800 -515.88093 -515.88093 0.99067334 1.8381704 0.45163683 0.68221284 -515.88093 0 20900 -515.88093 -515.88093 -0.90814146 -1.6759929 0.074122234 -1.1225538 -515.88093 0 21000 -515.88093 -515.88093 -0.98783243 -1.2942426 -1.4222507 -0.24700397 -515.88093 0 21100 -515.88093 -515.88093 -0.020047365 0.092221159 0.053906488 -0.20626974 -515.88093 0 21200 -515.88093 -515.88093 -0.0093933471 -0.0012411709 -0.013927516 -0.013011354 -515.88093 0 21300 -515.88093 -515.88093 -0.00010078606 0.00089991077 0.00073787972 -0.0019401487 -515.88093 0 21400 -515.88093 -515.88093 8.1414517e-06 3.9214033e-05 2.7155978e-05 -4.1945656e-05 -515.88093 0 21429 -515.88093 -515.88093 4.6436971e-08 -1.0045027e-07 1.7550955e-07 6.4251638e-08 -515.88093 0 Loop time of 0.696302 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880904962 -515.880929067 -515.880929067 Force two-norm initial, final = 0.0947576 3.86796e-10 Force max component initial, final = 0.0870808 1.38838e-10 Final line search alpha, max atom move = 1 1.38838e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6082 | 0.6082 | 0.6082 | 0.0 | 87.35 Neigh | 0.0039914 | 0.0039914 | 0.0039914 | 0.0 | 0.57 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.90 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.06303 | | | 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: 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 = 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 : 21429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21429 -515.87696 -515.87696 38.123946 -25.119395 29.702772 109.78846 -515.87696 0 21500 -515.87698 -515.87698 1.6693837 -0.6316678 2.4340084 3.2058105 -515.87698 0 21600 -515.87698 -515.87698 0.6317971 0.65956173 0.1254241 1.1104055 -515.87698 0 21700 -515.87698 -515.87698 0.33035033 0.77656697 0.14097881 0.073505191 -515.87698 0 21800 -515.87698 -515.87698 -0.23074019 -0.033430349 -0.39158573 -0.2672045 -515.87698 0 21900 -515.87698 -515.87698 -0.0020377435 -0.002011248 -0.0029629185 -0.0011390641 -515.87698 0 22000 -515.87698 -515.87698 -2.1403582e-06 -7.1310079e-06 -7.6059414e-06 8.3158747e-06 -515.87698 0 22100 -515.87698 -515.87698 7.0624297e-08 -9.6788228e-07 3.1571393e-07 8.6404125e-07 -515.87698 0 22196 -515.87698 -515.87698 1.2928372e-08 -6.9650547e-09 1.4601917e-08 3.1148254e-08 -515.87698 0 Loop time of 0.648324 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876956703 -515.876980257 -515.876980257 Force two-norm initial, final = 0.0933809 6.19755e-11 Force max component initial, final = 0.086849 2.46397e-11 Final line search alpha, max atom move = 1 2.46397e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56542 | 0.56542 | 0.56542 | 0.0 | 87.21 Neigh | 0.0081043 | 0.0081043 | 0.0081043 | 0.0 | 1.25 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.05523 | | | 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: 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 = 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 : 22196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22196 -515.87323 -515.87323 38.46964 -21.609687 27.537618 109.48099 -515.87323 0 22200 -515.87323 -515.87323 -28.965773 -51.236539 -55.945018 20.284238 -515.87323 0 22300 -515.87325 -515.87325 0.080450437 -0.83356505 1.4292658 -0.35434948 -515.87325 0 22400 -515.87325 -515.87325 0.048223896 0.09257489 0.007435847 0.044660951 -515.87325 0 22465 -515.87325 -515.87325 -0.020270638 -0.046632193 -0.018082113 0.0039023909 -515.87325 0 Loop time of 0.24129 on 1 procs for 269 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87323011 -515.873253128 -515.873253128 Force two-norm initial, final = 0.0920885 4.32644e-05 Force max component initial, final = 0.0866082 3.68913e-05 Final line search alpha, max atom move = 1 3.68913e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20705 | 0.20705 | 0.20705 | 0.0 | 85.81 Neigh | 0.0059898 | 0.0059898 | 0.0059898 | 0.0 | 2.48 Comm | 0.0071199 | 0.0071199 | 0.0071199 | 0.0 | 2.95 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.12 Other | | 0.0208 | | | 8.62 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: 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 = 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 : 22465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22465 -515.86974 -515.86974 38.811487 -18.104557 25.368748 109.17027 -515.86974 0 22500 -515.86976 -515.86976 -0.78835126 -1.5269316 -0.09580472 -0.74231744 -515.86976 0 22600 -515.86976 -515.86976 0.30436187 0.32174398 0.2072309 0.38411073 -515.86976 0 22700 -515.86976 -515.86976 -0.00087533118 0.016841543 -0.047158554 0.027691017 -515.86976 0 22800 -515.86976 -515.86976 -0.0001091539 -0.00045768197 7.5132831e-07 0.00012946895 -515.86976 0 22885 -515.86976 -515.86976 -1.5323637e-06 4.6570543e-06 3.6099096e-06 -1.2864055e-05 -515.86976 0 Loop time of 0.376266 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 = -515.869736862 -515.869759336 -515.869759336 Force two-norm initial, final = 0.0908972 1.18224e-08 Force max component initial, final = 0.086365 1.01767e-08 Final line search alpha, max atom move = 1 1.01767e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32618 | 0.32618 | 0.32618 | 0.0 | 86.69 Neigh | 0.0054913 | 0.0054913 | 0.0054913 | 0.0 | 1.46 Comm | 0.011015 | 0.011015 | 0.011015 | 0.0 | 2.93 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.03316 | | | 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: 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 = 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 : 22885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22885 -515.86649 -515.86649 39.20967 -14.46874 23.252691 108.84506 -515.86649 0 22900 -515.8665 -515.8665 -3.6888711 -5.1671073 2.6829956 -8.5825015 -515.8665 0 23000 -515.86651 -515.86651 0.06986791 0.4657957 0.080569051 -0.33676102 -515.86651 0 23100 -515.86651 -515.86651 0.015353845 -0.051545539 0.066674411 0.030932661 -515.86651 0 23185 -515.86651 -515.86651 -0.00033966557 0.00032284892 -0.0003941092 -0.00094773641 -515.86651 0 Loop time of 0.260994 on 1 procs for 300 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866487506 -515.866509515 -515.866509515 Force two-norm initial, final = 0.089799 1.67293e-06 Force max component initial, final = 0.0861103 7.49769e-07 Final line search alpha, max atom move = 1 7.49769e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22747 | 0.22747 | 0.22747 | 0.0 | 87.16 Neigh | 0.002902 | 0.002902 | 0.002902 | 0.0 | 1.11 Comm | 0.0075507 | 0.0075507 | 0.0075507 | 0.0 | 2.89 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.10 Other | | 0.02277 | | | 8.72 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: 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 : 23185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23185 -515.86349 -515.86349 39.602348 -10.846249 21.136278 108.51701 -515.86349 0 23200 -515.86351 -515.86351 -3.7579355 -9.5598615 -1.2329662 -0.48097885 -515.86351 0 23300 -515.86351 -515.86351 -0.074119034 -0.0043219025 -0.1251254 -0.092909801 -515.86351 0 23400 -515.86351 -515.86351 -0.011208524 -0.0012368879 -0.0063558191 -0.026032864 -515.86351 0 23455 -515.86351 -515.86351 -0.0050338159 -0.017584376 -0.010048636 0.012531564 -515.86351 0 Loop time of 0.238999 on 1 procs for 270 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 = -515.863491736 -515.863513278 -515.863513278 Force two-norm initial, final = 0.0888171 2.43093e-05 Force max component initial, final = 0.0858533 1.39124e-05 Final line search alpha, max atom move = 1 1.39124e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20763 | 0.20763 | 0.20763 | 0.0 | 86.87 Neigh | 0.003336 | 0.003336 | 0.003336 | 0.0 | 1.40 Comm | 0.0069091 | 0.0069091 | 0.0069091 | 0.0 | 2.89 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.09 Other | | 0.02085 | | | 8.72 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: 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 = 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 : 23455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23455 -515.86076 -515.86076 40.003024 -7.214863 19.030193 108.19374 -515.86076 0 23500 -515.86078 -515.86078 0.27080851 2.0078275 -0.25676218 -0.93863981 -515.86078 0 23600 -515.86078 -515.86078 -1.1880554 -1.7438668 -0.060462597 -1.7598369 -515.86078 0 23700 -515.86078 -515.86078 0.49250626 1.4792881 -0.8190083 0.81723894 -515.86078 0 23800 -515.86078 -515.86078 0.22935262 0.42245301 -0.0042296993 0.26983454 -515.86078 0 23900 -515.86078 -515.86078 -0.0085307552 -0.0084020959 -0.0015438865 -0.015646283 -515.86078 0 23912 -515.86078 -515.86078 -0.0025409809 -0.0037964809 -0.0014698656 -0.0023565961 -515.86078 0 Loop time of 0.490438 on 1 procs for 457 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860758084 -515.860779212 -515.860779212 Force two-norm initial, final = 0.0879617 4.98328e-06 Force max component initial, final = 0.0856003 3.0038e-06 Final line search alpha, max atom move = 1 3.0038e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 86.47 Neigh | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.87 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.11 Other | | 0.04683 | | | 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: 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 = 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 : 23912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23912 -515.85829 -515.85829 40.420791 -3.529641 16.963103 107.82891 -515.85829 0 24000 -515.85831 -515.85831 0.23262438 0.41213537 0.2598525 0.025885258 -515.85831 0 24100 -515.85831 -515.85831 0.93365938 1.3477021 1.5025795 -0.049303497 -515.85831 0 24200 -515.85831 -515.85831 0.14997493 0.33282451 0.14564223 -0.028541945 -515.85831 0 24300 -515.85831 -515.85831 0.029535083 0.071204304 0.051996343 -0.034595398 -515.85831 0 24400 -515.85831 -515.85831 0.00013126399 0.00055197383 -0.00037023627 0.00021205439 -515.85831 0 24500 -515.85831 -515.85831 1.4718273e-08 6.4904241e-08 5.4644125e-08 -7.5393546e-08 -515.85831 0 24541 -515.85831 -515.85831 -5.6511201e-08 -2.3402815e-08 -4.8013392e-08 -9.8117397e-08 -515.85831 0 Loop time of 0.636236 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858294193 -515.858314914 -515.858314914 Force two-norm initial, final = 0.0872019 9.09584e-11 Force max component initial, final = 0.0853143 7.76296e-11 Final line search alpha, max atom move = 1 7.76296e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54841 | 0.54841 | 0.54841 | 0.0 | 86.20 Neigh | 0.0089462 | 0.0089462 | 0.0089462 | 0.0 | 1.41 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 2.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05922 | | | 9.31 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: 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 : 24541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24541 -515.85611 -515.85611 40.810826 0.12935521 14.875953 107.42717 -515.85611 0 24600 -515.85613 -515.85613 3.7655907 4.6900207 -1.2205261 7.8272775 -515.85613 0 24700 -515.85613 -515.85613 0.11141214 0.26641992 0.037844393 0.029972094 -515.85613 0 24800 -515.85613 -515.85613 0.010728194 -0.023917892 0.026803457 0.029299018 -515.85613 0 24825 -515.85613 -515.85613 -0.0067499925 -0.012342119 -0.0053473239 -0.002560535 -515.85613 0 Loop time of 0.24452 on 1 procs for 284 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 = -515.856106721 -515.85612711 -515.85612711 Force two-norm initial, final = 0.0865419 2.19746e-05 Force max component initial, final = 0.0849993 9.76577e-06 Final line search alpha, max atom move = 1 9.76577e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20901 | 0.20901 | 0.20901 | 0.0 | 85.48 Neigh | 0.007412 | 0.007412 | 0.007412 | 0.0 | 3.03 Comm | 0.0072603 | 0.0072603 | 0.0072603 | 0.0 | 2.97 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.09 Other | | 0.02056 | | | 8.41 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: 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 : 24825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24825 -515.8542 -515.8542 41.264958 3.8542169 12.881928 107.05873 -515.8542 0 24900 -515.85422 -515.85422 1.1696403 1.5568236 0.79707135 1.155026 -515.85422 0 25000 -515.85422 -515.85422 -0.34958229 0.17486715 -0.30875507 -0.91485897 -515.85422 0 25100 -515.85422 -515.85422 -0.087642365 0.22995314 -0.57873532 0.08585508 -515.85422 0 25200 -515.85422 -515.85422 0.0088216833 0.0042820329 -0.04329408 0.065477097 -515.85422 0 25296 -515.85422 -515.85422 0.00044120799 -7.9308133e-05 0.00035906228 0.0010438698 -515.85422 0 Loop time of 0.415401 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854201093 -515.854220835 -515.854220835 Force two-norm initial, final = 0.0860505 1.46016e-06 Force max component initial, final = 0.0847106 8.25956e-07 Final line search alpha, max atom move = 1 8.25956e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35993 | 0.35993 | 0.35993 | 0.0 | 86.65 Neigh | 0.0078282 | 0.0078282 | 0.0078282 | 0.0 | 1.88 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.09 Other | | 0.03531 | | | 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: 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 : 25296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25296 -515.85258 -515.85258 41.678188 7.5624313 10.877998 106.59413 -515.85258 0 25300 -515.85258 -515.85258 -15.530692 -40.965239 -33.683098 28.056261 -515.85258 0 25400 -515.8526 -515.8526 -0.98153187 0.34280907 -1.2041567 -2.083248 -515.8526 0 25500 -515.8526 -515.8526 -0.602814 -1.0091431 0.279675 -1.0789739 -515.8526 0 25600 -515.8526 -515.8526 -0.28897335 -0.44673219 -0.36501896 -0.055168887 -515.8526 0 25700 -515.8526 -515.8526 0.010589488 -0.14075133 0.068210907 0.10430889 -515.8526 0 25800 -515.8526 -515.8526 6.5715457e-05 -0.00062244738 0.001163367 -0.00034377328 -515.8526 0 25868 -515.8526 -515.8526 9.7332648e-05 8.559155e-05 8.5357426e-05 0.00012104897 -515.8526 0 Loop time of 0.48477 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852580808 -515.852599891 -515.852599891 Force two-norm initial, final = 0.0856195 1.40348e-07 Force max component initial, final = 0.0843458 9.57824e-08 Final line search alpha, max atom move = 1 9.57824e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42323 | 0.42323 | 0.42323 | 0.0 | 87.31 Neigh | 0.0062611 | 0.0062611 | 0.0062611 | 0.0 | 1.29 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 2.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.04082 | | | 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: 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 : 25868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25868 -515.85125 -515.85125 42.020079 11.210576 8.8469949 106.00266 -515.85125 0 25900 -515.85126 -515.85126 -12.660613 -8.6775462 -28.630579 -0.67371383 -515.85126 0 26000 -515.85127 -515.85127 -0.41187176 0.88905851 -2.2429672 0.11829339 -515.85127 0 26100 -515.85127 -515.85127 -1.5282888 -2.5734509 -1.234428 -0.77698731 -515.85127 0 26200 -515.85127 -515.85127 0.10641906 0.70531709 -0.24580202 -0.14025789 -515.85127 0 26300 -515.85127 -515.85127 0.0063065503 -0.0080578432 -0.019134741 0.046112235 -515.85127 0 26320 -515.85127 -515.85127 0.0061574542 -0.017768264 -0.031896792 0.068137419 -515.85127 0 Loop time of 0.378421 on 1 procs for 452 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851248526 -515.851266954 -515.851266954 Force two-norm initial, final = 0.0852183 6.13322e-05 Force max component initial, final = 0.0838805 5.39168e-05 Final line search alpha, max atom move = 1 5.39168e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33139 | 0.33139 | 0.33139 | 0.0 | 87.57 Neigh | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 1.04 Comm | 0.010734 | 0.010734 | 0.010734 | 0.0 | 2.84 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.10 Other | | 0.0319 | | | 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: 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 = 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 : 26320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26320 -515.85021 -515.85021 42.293855 14.784773 6.7630362 105.33376 -515.85021 0 26400 -515.85022 -515.85022 -0.66762094 -3.0269802 3.1201198 -2.0960025 -515.85022 0 26500 -515.85022 -515.85022 -0.069717345 -0.48141846 -0.056763502 0.32902993 -515.85022 0 26600 -515.85022 -515.85022 0.084733896 0.047007647 0.067896987 0.13929705 -515.85022 0 26700 -515.85022 -515.85022 -0.098422091 -0.10155918 -0.10762134 -0.086085755 -515.85022 0 26800 -515.85022 -515.85022 -7.8485029e-07 -8.8147142e-07 -1.2056878e-07 -1.3525107e-06 -515.85022 0 26900 -515.85022 -515.85022 -2.2476752e-09 -1.9057172e-08 -2.3724538e-08 3.6038685e-08 -515.85022 0 26955 -515.85022 -515.85022 1.0534777e-08 -4.7326907e-08 1.4422061e-08 6.4509178e-08 -515.85022 0 Loop time of 0.526476 on 1 procs for 635 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850205782 -515.850223545 -515.850223545 Force two-norm initial, final = 0.0848816 6.51943e-11 Force max component initial, final = 0.0833538 5.10475e-11 Final line search alpha, max atom move = 1 5.10475e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46037 | 0.46037 | 0.46037 | 0.0 | 87.44 Neigh | 0.0063465 | 0.0063465 | 0.0063465 | 0.0 | 1.21 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.09 Other | | 0.0441 | | | 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: 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 : 26955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26955 -515.84945 -515.84945 42.468969 18.330838 4.7209856 104.35508 -515.84945 0 27000 -515.84947 -515.84947 1.8017753 0.90687261 7.3554371 -2.8569837 -515.84947 0 27100 -515.84947 -515.84947 0.076406847 -0.093912766 0.4148717 -0.091738392 -515.84947 0 27200 -515.84947 -515.84947 0.02421556 0.11893518 0.23238057 -0.27866907 -515.84947 0 27287 -515.84947 -515.84947 -0.022296157 -0.018477268 -0.023212792 -0.025198411 -515.84947 0 Loop time of 0.339009 on 1 procs for 332 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849452907 -515.849469991 -515.849469991 Force two-norm initial, final = 0.0844375 3.89061e-05 Force max component initial, final = 0.082582 1.99407e-05 Final line search alpha, max atom move = 1 1.99407e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29353 | 0.29353 | 0.29353 | 0.0 | 86.58 Neigh | 0.003953 | 0.003953 | 0.003953 | 0.0 | 1.17 Comm | 0.0099156 | 0.0099156 | 0.0099156 | 0.0 | 2.92 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Other | | 0.03124 | | | 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: 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 = 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 : 27287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27287 -515.84899 -515.84899 42.52797 21.768354 2.6012039 103.21435 -515.84899 0 27300 -515.849 -515.849 4.3809352 -1.3850729 10.05075 4.4771284 -515.849 0 27400 -515.84901 -515.84901 0.0031503098 -0.10943815 0.045053661 0.073835415 -515.84901 0 27500 -515.84901 -515.84901 0.038015241 0.032714433 0.043313922 0.038017368 -515.84901 0 27592 -515.84901 -515.84901 -0.0004861327 -0.0012864424 0.00028135107 -0.00045330672 -515.84901 0 Loop time of 0.284898 on 1 procs for 305 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848988963 -515.849005387 -515.849005387 Force two-norm initial, final = 0.0839849 1.10611e-06 Force max component initial, final = 0.0816818 1.01809e-06 Final line search alpha, max atom move = 1 1.01809e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2456 | 0.2456 | 0.2456 | 0.0 | 86.21 Neigh | 0.0055313 | 0.0055313 | 0.0055313 | 0.0 | 1.94 Comm | 0.0083833 | 0.0083833 | 0.0083833 | 0.0 | 2.94 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.10 Other | | 0.02504 | | | 8.79 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: 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 = 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 : 27592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27592 -515.84881 -515.84881 42.515573 25.159144 0.50409058 101.88348 -515.84881 0 27600 -515.84882 -515.84882 4.7467389 2.4633875 2.2661046 9.5107246 -515.84882 0 27700 -515.84883 -515.84883 -0.087308974 0.060984611 -0.35578619 0.032874655 -515.84883 0 27800 -515.84883 -515.84883 0.0087827013 0.18731253 -0.60297184 0.44200741 -515.84883 0 27900 -515.84883 -515.84883 0.0016809872 0.021028633 -0.00098225765 -0.015003414 -515.84883 0 28000 -515.84883 -515.84883 0.00011061569 -0.00023341701 8.884264e-05 0.00047642145 -515.84883 0 28067 -515.84883 -515.84883 6.5770261e-07 5.964032e-07 9.028581e-07 4.7384655e-07 -515.84883 0 Loop time of 0.419067 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848811901 -515.848827543 -515.848827543 Force two-norm initial, final = 0.083513 1.74003e-09 Force max component initial, final = 0.080631 7.1456e-10 Final line search alpha, max atom move = 1 7.1456e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3669 | 0.3669 | 0.3669 | 0.0 | 87.55 Neigh | 0.0032063 | 0.0032063 | 0.0032063 | 0.0 | 0.77 Comm | 0.011931 | 0.011931 | 0.011931 | 0.0 | 2.85 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.10 Other | | 0.03651 | | | 8.71 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 = 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 : 28067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28067 -515.84892 -515.84892 42.309319 28.402359 -1.6838115 100.20941 -515.84892 0 28100 -515.84893 -515.84893 12.19529 -7.2961818 10.70557 33.176482 -515.84893 0 28200 -515.84893 -515.84893 -0.56429331 -0.93824979 -0.52266557 -0.23196455 -515.84893 0 28300 -515.84893 -515.84893 0.30029162 0.19215382 0.13001079 0.57871026 -515.84893 0 28400 -515.84893 -515.84893 -0.037014928 0.1092751 -0.050740988 -0.1695789 -515.84893 0 28460 -515.84893 -515.84893 -0.0037225653 -0.0029410179 -0.0099627222 0.0017360442 -515.84893 0 Loop time of 0.346217 on 1 procs for 393 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 = -515.848918035 -515.848932966 -515.848932966 Force two-norm initial, final = 0.0828859 1.04506e-05 Force max component initial, final = 0.0793085 7.88516e-06 Final line search alpha, max atom move = 1 7.88516e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30053 | 0.30053 | 0.30053 | 0.0 | 86.80 Neigh | 0.005595 | 0.005595 | 0.005595 | 0.0 | 1.62 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 2.91 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.10 Other | | 0.0296 | | | 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: 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 = 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 : 28460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28460 -515.8493 -515.8493 42.254021 31.835795 -3.5944777 98.520745 -515.8493 0 28500 -515.84932 -515.84932 7.8006092 14.440713 -7.7540536 16.715168 -515.84932 0 28600 -515.84932 -515.84932 0.64522246 0.8757226 0.39490866 0.66503613 -515.84932 0 28700 -515.84932 -515.84932 0.0019042625 -0.018061422 -0.10949539 0.1332696 -515.84932 0 28800 -515.84932 -515.84932 0.0021921203 -0.0068045869 0.0033056592 0.010075289 -515.84932 0 28900 -515.84932 -515.84932 -4.3848666e-05 -2.734432e-05 -6.1962655e-05 -4.2239022e-05 -515.84932 0 29000 -515.84932 -515.84932 -1.7346904e-07 -7.7035515e-08 -1.8286228e-07 -2.6050934e-07 -515.84932 0 29035 -515.84932 -515.84932 1.3086758e-08 -3.0076974e-09 8.2374222e-08 -4.010625e-08 -515.84932 0 Loop time of 0.554889 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849302911 -515.849317504 -515.849317504 Force two-norm initial, final = 0.0824262 7.78896e-11 Force max component initial, final = 0.0779744 6.51985e-11 Final line search alpha, max atom move = 1 6.51985e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48213 | 0.48213 | 0.48213 | 0.0 | 86.89 Neigh | 0.0061255 | 0.0061255 | 0.0061255 | 0.0 | 1.10 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.04977 | | | 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: 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 = 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 : 29035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29035 -515.84996 -515.84996 42.11439 35.233912 -5.4337001 96.542958 -515.84996 0 29100 -515.84998 -515.84998 0.46080069 -2.4797785 5.3107213 -1.4485408 -515.84998 0 29200 -515.84998 -515.84998 0.035890974 0.0080523845 0.078823218 0.020797319 -515.84998 0 29300 -515.84998 -515.84998 -0.00086280127 -0.0034780379 -0.0064058113 0.0072954454 -515.84998 0 29331 -515.84998 -515.84998 0.042398725 0.047235049 0.033724527 0.046236598 -515.84998 0 Loop time of 0.322787 on 1 procs for 296 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 = -515.849961562 -515.849975746 -515.849975746 Force two-norm initial, final = 0.0818823 5.94108e-05 Force max component initial, final = 0.0764114 3.73862e-05 Final line search alpha, max atom move = 1 3.73862e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27414 | 0.27414 | 0.27414 | 0.0 | 84.93 Neigh | 0.0085173 | 0.0085173 | 0.0085173 | 0.0 | 2.64 Comm | 0.0097771 | 0.0097771 | 0.0097771 | 0.0 | 3.03 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.12 Other | | 0.02991 | | | 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: 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 : 29331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29331 -515.85089 -515.85089 41.894771 38.617921 -7.2040775 94.270471 -515.85089 0 29400 -515.8509 -515.8509 -1.9766704 -3.6709389 -0.65753988 -1.6015325 -515.8509 0 29500 -515.8509 -515.8509 1.4701797 0.20965578 1.0374233 3.1634602 -515.8509 0 29600 -515.8509 -515.8509 0.42664287 0.10793856 0.30043665 0.87155339 -515.8509 0 29700 -515.8509 -515.8509 -0.14015193 -0.1355265 -0.51321771 0.22828842 -515.8509 0 29800 -515.8509 -515.8509 0.013678176 0.060594992 0.013570374 -0.033130839 -515.8509 0 29861 -515.8509 -515.8509 0.041041625 0.19612651 -0.025847613 -0.047154024 -515.8509 0 Loop time of 0.543976 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 = -515.850887033 -515.85090071 -515.85090071 Force two-norm initial, final = 0.081262 0.000164816 Force max component initial, final = 0.0746151 0.000155237 Final line search alpha, max atom move = 1 0.000155237 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47004 | 0.47004 | 0.47004 | 0.0 | 86.41 Neigh | 0.0070627 | 0.0070627 | 0.0070627 | 0.0 | 1.30 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 2.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.05014 | | | 9.22 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: 19518 ave 19518 max 19518 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 = 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 : 29861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29861 -515.85207 -515.85207 41.482604 42.024831 -9.0296634 91.452644 -515.85207 0 29900 -515.85208 -515.85208 -1.9329791 -2.7876645 0.042271021 -3.0535438 -515.85208 0 30000 -515.85208 -515.85208 -0.32905224 0.93965876 -1.4901549 -0.43666059 -515.85208 0 30100 -515.85208 -515.85208 0.0075876073 0.027187198 0.08420873 -0.088633106 -515.85208 0 30200 -515.85208 -515.85208 0.00052894205 0.0003748188 0.00096052696 0.00025148037 -515.85208 0 30218 -515.85208 -515.85208 -9.0302685e-05 1.2917204e-05 0.00038385196 -0.00066767721 -515.85208 0 Loop time of 0.389862 on 1 procs for 357 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 = -515.852070686 -515.852083754 -515.852083754 Force two-norm initial, final = 0.0804173 6.19745e-07 Force max component initial, final = 0.0723872 5.28481e-07 Final line search alpha, max atom move = 1 5.28481e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33557 | 0.33557 | 0.33557 | 0.0 | 86.07 Neigh | 0.0049748 | 0.0049748 | 0.0049748 | 0.0 | 1.28 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 2.95 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.10 Other | | 0.03733 | | | 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: 19518 ave 19518 max 19518 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 : 30218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30218 -515.8535 -515.8535 40.852662 44.987207 -10.739906 88.310685 -515.8535 0 30300 -515.85351 -515.85351 1.2530279 -2.7768342 1.7939868 4.741931 -515.85351 0 30400 -515.85351 -515.85351 0.32732095 0.2676374 0.46642495 0.24790049 -515.85351 0 30500 -515.85351 -515.85351 4.3498161e-05 0.003993697 0.00034002888 -0.0042032314 -515.85351 0 30600 -515.85351 -515.85351 -0.032832901 -0.031086369 -0.033947611 -0.033464723 -515.85351 0 30619 -515.85351 -515.85351 -0.00013284548 0.00014241965 -0.00032818441 -0.00021277169 -515.85351 0 Loop time of 0.429139 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853502137 -515.853514496 -515.853514496 Force two-norm initial, final = 0.0793528 1.04152e-06 Force max component initial, final = 0.0699025 2.59789e-07 Final line search alpha, max atom move = 1 2.59789e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3709 | 0.3709 | 0.3709 | 0.0 | 86.43 Neigh | 0.0050783 | 0.0050783 | 0.0050783 | 0.0 | 1.18 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 2.93 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.04004 | | | 9.33 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 = 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 : 30619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30619 -515.85517 -515.85517 40.058601 48.026341 -12.455824 84.605288 -515.85517 0 30700 -515.85518 -515.85518 0.24876417 0.2481186 0.27934956 0.21882436 -515.85518 0 30800 -515.85518 -515.85518 0.10874762 0.36999937 -0.082567372 0.038810873 -515.85518 0 30862 -515.85518 -515.85518 0.010637078 0.033880258 -0.017586144 0.015617119 -515.85518 0 Loop time of 0.246289 on 1 procs for 243 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 = -515.855169228 -515.855180754 -515.855180754 Force two-norm initial, final = 0.0780974 3.32942e-05 Force max component initial, final = 0.0669718 2.68193e-05 Final line search alpha, max atom move = 1 2.68193e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20953 | 0.20953 | 0.20953 | 0.0 | 85.07 Neigh | 0.0071423 | 0.0071423 | 0.0071423 | 0.0 | 2.90 Comm | 0.0073528 | 0.0073528 | 0.0073528 | 0.0 | 2.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.09 Other | | 0.02201 | | | 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: 19518 ave 19518 max 19518 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 : 30862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30862 -515.85706 -515.85706 39.042909 50.95775 -14.177528 80.348505 -515.85706 0 30900 -515.85707 -515.85707 0.27889067 2.4041407 -3.8802573 2.3127886 -515.85707 0 31000 -515.85707 -515.85707 -0.010329696 -0.076043879 0.00046825867 0.04458653 -515.85707 0 31100 -515.85707 -515.85707 -0.0012562654 0.0046945697 -0.005777686 -0.00268568 -515.85707 0 31144 -515.85707 -515.85707 -0.00032759518 -0.00020275893 -0.00022064943 -0.00055937719 -515.85707 0 Loop time of 0.279953 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857057925 -515.857068516 -515.857068516 Force two-norm initial, final = 0.0766298 5.19488e-07 Force max component initial, final = 0.0636043 4.42805e-07 Final line search alpha, max atom move = 1 4.42805e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24207 | 0.24207 | 0.24207 | 0.0 | 86.47 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 1.36 Comm | 0.0081768 | 0.0081768 | 0.0081768 | 0.0 | 2.92 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.10 Other | | 0.02556 | | | 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: 19518 ave 19518 max 19518 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 : 31144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31144 -515.85915 -515.85915 37.750329 53.653382 -15.862916 75.460523 -515.85915 0 31200 -515.85916 -515.85916 -5.4038642 -7.1621038 -3.2846478 -5.7648408 -515.85916 0 31300 -515.85916 -515.85916 -0.45403729 0.019158646 -0.81947758 -0.56179293 -515.85916 0 31400 -515.85916 -515.85916 -0.0085292689 -0.0029270035 -0.0097209727 -0.01293983 -515.85916 0 31500 -515.85916 -515.85916 4.783441e-05 4.8475176e-05 4.8969193e-05 4.6058861e-05 -515.85916 0 31600 -515.85916 -515.85916 5.0590141e-09 9.4614041e-09 -2.3798554e-08 2.9514192e-08 -515.85916 0 31696 -515.85916 -515.85916 1.024642e-08 -6.9851534e-09 8.2347544e-09 2.9489659e-08 -515.85916 0 Loop time of 0.581251 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859152376 -515.85916193 -515.85916193 Force two-norm initial, final = 0.0748754 2.49622e-11 Force max component initial, final = 0.0597369 2.33449e-11 Final line search alpha, max atom move = 1 2.33449e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5053 | 0.5053 | 0.5053 | 0.0 | 86.93 Neigh | 0.0038772 | 0.0038772 | 0.0038772 | 0.0 | 0.67 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 2.90 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.05454 | | | 9.38 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: 19518 ave 19518 max 19518 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 : 31696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31696 -515.86143 -515.86143 35.732665 55.64828 -17.995778 69.545492 -515.86143 0 31700 -515.86144 -515.86144 -13.471845 -28.479201 -27.438987 15.502652 -515.86144 0 31800 -515.86144 -515.86144 2.537962 -0.22596153 1.8288688 6.0109786 -515.86144 0 31900 -515.86144 -515.86144 0.89274018 0.026536874 1.595649 1.0560347 -515.86144 0 32000 -515.86144 -515.86144 0.84642642 1.1145836 -0.18667973 1.6113754 -515.86144 0 32100 -515.86144 -515.86144 0.061126771 0.037686095 0.071251755 0.074442462 -515.86144 0 32200 -515.86144 -515.86144 2.3894444e-05 6.6491325e-05 0.00013086291 -0.0001256709 -515.86144 0 32277 -515.86144 -515.86144 -9.8468514e-06 -1.2773799e-05 -5.1135959e-06 -1.165316e-05 -515.86144 0 Loop time of 0.618641 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861434944 -515.86144317 -515.86144317 Force two-norm initial, final = 0.0724869 1.45205e-08 Force max component initial, final = 0.0550561 1.01125e-08 Final line search alpha, max atom move = 1 1.01125e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53961 | 0.53961 | 0.53961 | 0.0 | 87.23 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.25 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.05874 | | | 9.49 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 : 32277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32277 -515.86389 -515.86389 32.886914 56.341322 -20.350865 62.670286 -515.86389 0 32300 -515.86389 -515.86389 -3.7095881 -6.5849705 -1.0066563 -3.5371376 -515.86389 0 32400 -515.86389 -515.86389 -0.49125613 -0.43264699 0.0010679587 -1.0421894 -515.86389 0 32500 -515.86389 -515.86389 -0.71598951 -1.8184054 -0.083742261 -0.24582083 -515.86389 0 32600 -515.86389 -515.86389 -0.078535541 -0.046182584 -0.14770266 -0.041721376 -515.86389 0 32700 -515.86389 -515.86389 0.042263383 0.041993631 0.043887512 0.040909007 -515.86389 0 32774 -515.86389 -515.86389 0.00066805761 0.00036785515 0.0010375901 0.00059872753 -515.86389 0 Loop time of 0.461473 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863887068 -515.863894063 -515.863894063 Force two-norm initial, final = 0.0692478 9.94353e-07 Force max component initial, final = 0.0496147 8.21475e-07 Final line search alpha, max atom move = 1 8.21475e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4027 | 0.4027 | 0.4027 | 0.0 | 87.26 Neigh | 0.0031824 | 0.0031824 | 0.0031824 | 0.0 | 0.69 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 2.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.04168 | | | 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 = 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 : 32774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32774 -515.86649 -515.86649 28.53119 54.091132 -22.991114 54.493552 -515.86649 0 32800 -515.8665 -515.8665 -13.184253 -12.214516 -14.497312 -12.840932 -515.8665 0 32900 -515.8665 -515.8665 -0.26101122 0.064430649 -0.32716341 -0.52030089 -515.8665 0 32910 -515.8665 -515.8665 -0.015844209 -0.039605776 -0.0090784596 0.0011516095 -515.8665 0 Loop time of 0.119114 on 1 procs for 136 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 = -515.866494293 -515.866500181 -515.866500181 Force two-norm initial, final = 0.0641883 4.40948e-05 Force max component initial, final = 0.0431424 3.13558e-05 Final line search alpha, max atom move = 1 3.13558e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10432 | 0.10432 | 0.10432 | 0.0 | 87.58 Neigh | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.80 Comm | 0.003366 | 0.003366 | 0.003366 | 0.0 | 2.83 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.03 Modify | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.10 Other | | 0.01032 | | | 8.66 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 = 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 : 32910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32910 -515.86925 -515.86925 21.899476 47.177717 -26.088868 44.609577 -515.86925 0 33000 -515.86926 -515.86926 -0.86658409 1.5865356 -2.1878466 -1.9984413 -515.86926 0 33100 -515.86926 -515.86926 -0.1019892 0.013006982 -0.037850688 -0.28112389 -515.86926 0 33200 -515.86926 -515.86926 -0.034408919 -0.003415932 -0.0061064071 -0.093704419 -515.86926 0 33300 -515.86926 -515.86926 0.001903753 0.010779484 -0.0093114249 0.0042432 -515.86926 0 33336 -515.86926 -515.86926 0.0022270316 0.0025400552 0.0030353689 0.0011056707 -515.86926 0 Loop time of 0.414373 on 1 procs for 426 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 = -515.869251223 -515.869256303 -515.869256303 Force two-norm initial, final = 0.056388 3.26449e-06 Force max component initial, final = 0.0373513 2.40323e-06 Final line search alpha, max atom move = 1 2.40323e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36202 | 0.36202 | 0.36202 | 0.0 | 87.37 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.26 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 2.91 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.11 Other | | 0.03868 | | | 9.34 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 = 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 : 33336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33336 -515.87217 -515.87217 12.865 35.283305 -29.651475 32.963171 -515.87217 0 33400 -515.87217 -515.87217 0.039633164 0.0178183 0.096052761 0.0050284307 -515.87217 0 33500 -515.87217 -515.87217 0.011052683 0.034140133 0.029617297 -0.030599382 -515.87217 0 33600 -515.87217 -515.87217 -0.00020532067 -0.0015181076 -0.00066666833 0.0015688139 -515.87217 0 33685 -515.87217 -515.87217 -4.4893953e-05 4.0545807e-05 -0.0001112415 -6.3986171e-05 -515.87217 0 Loop time of 0.304132 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872165621 -515.872170424 -515.872170424 Force two-norm initial, final = 0.0463819 1.07088e-07 Force max component initial, final = 0.0279347 8.80751e-08 Final line search alpha, max atom move = 1 8.80751e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26735 | 0.26735 | 0.26735 | 0.0 | 87.91 Neigh | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.26 Comm | 0.0087442 | 0.0087442 | 0.0087442 | 0.0 | 2.88 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.10 Other | | 0.02688 | | | 8.84 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 = 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 : 33685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33685 -515.87526 -515.87526 1.8800897 19.310729 -33.617136 19.946676 -515.87526 0 33700 -515.87526 -515.87526 1.2802344 1.3631572 1.7456971 0.73184896 -515.87526 0 33800 -515.87526 -515.87526 0.020255115 0.051330245 -0.012857973 0.022293073 -515.87526 0 33850 -515.87526 -515.87526 0.0028822791 -0.0038469264 0.0085882235 0.0039055401 -515.87526 0 Loop time of 0.147342 on 1 procs for 165 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 = -515.875258495 -515.875263963 -515.875263963 Force two-norm initial, final = 0.0370483 1.23029e-05 Force max component initial, final = 0.0266158 6.79968e-06 Final line search alpha, max atom move = 1 6.79968e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12976 | 0.12976 | 0.12976 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042837 | 0.0042837 | 0.0042837 | 0.0 | 2.91 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.09 Other | | 0.01313 | | | 8.91 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 = 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 : 33850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33850 -515.87856 -515.87856 -10.102359 1.2393914 -37.769505 6.2230375 -515.87856 0 33900 -515.87857 -515.87857 0.008445133 -0.0072479298 0.0032122382 0.02937109 -515.87857 0 34000 -515.87857 -515.87857 6.3592505e-05 0.00010203847 7.3728521e-05 1.5010528e-05 -515.87857 0 34049 -515.87857 -515.87857 1.5864351e-06 2.4455863e-06 2.2506423e-05 -2.0192704e-05 -515.87857 0 Loop time of 0.182851 on 1 procs for 199 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 = -515.878561067 -515.878568306 -515.878568306 Force two-norm initial, final = 0.0340085 2.56046e-08 Force max component initial, final = 0.0299034 1.78191e-08 Final line search alpha, max atom move = 1 1.78191e-08 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15944 | 0.15944 | 0.15944 | 0.0 | 87.20 Neigh | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.87 Comm | 0.005337 | 0.005337 | 0.005337 | 0.0 | 2.92 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.09 Other | | 0.01626 | | | 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 = 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 : 34049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34049 -515.88211 -515.88211 -22.07749 -16.795274 -41.927611 -7.5095862 -515.88211 0 34100 -515.88212 -515.88212 0.7140363 0.22235477 0.9890689 0.93068523 -515.88212 0 34200 -515.88212 -515.88212 0.0083443413 0.0057988376 0.0076522174 0.011581969 -515.88212 0 Loop time of 0.158801 on 1 procs for 151 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 = -515.882109183 -515.882119238 -515.882119238 Force two-norm initial, final = 0.0402254 1.65576e-05 Force max component initial, final = 0.0331952 9.1696e-06 Final line search alpha, max atom move = 1 9.1696e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13701 | 0.13701 | 0.13701 | 0.0 | 86.28 Neigh | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 1.06 Comm | 0.0046985 | 0.0046985 | 0.0046985 | 0.0 | 2.96 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.11 Other | | 0.0152 | | | 9.57 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 = 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 : 34200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34200 -515.88594 -515.88594 -33.16534 -33.016536 -45.876642 -20.602842 -515.88594 0 34300 -515.88595 -515.88595 0.045806569 0.25883781 -0.11284992 -0.0085681819 -515.88595 0 34349 -515.88595 -515.88595 -0.019293843 -0.048859257 -0.02681738 0.017795107 -515.88595 0 Loop time of 0.129701 on 1 procs for 149 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 = -515.885937423 -515.885951035 -515.885951035 Force two-norm initial, final = 0.0514264 4.91089e-05 Force max component initial, final = 0.0363211 3.8682e-05 Final line search alpha, max atom move = 1 3.8682e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11368 | 0.11368 | 0.11368 | 0.0 | 87.65 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.62 Comm | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 2.86 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.10 Other | | 0.01136 | | | 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: 19518 ave 19518 max 19518 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 : 34349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34349 -515.89007 -515.89007 -42.823641 -46.283502 -49.54864 -32.638781 -515.89007 0 34400 -515.89009 -515.89009 1.8620108 3.1906488 0.86938392 1.5259996 -515.89009 0 34500 -515.89009 -515.89009 0.44867378 0.58809907 0.072075108 0.68584716 -515.89009 0 34600 -515.89009 -515.89009 0.13574261 -0.020007988 0.39894907 0.028286749 -515.89009 0 34700 -515.89009 -515.89009 0.24020413 0.30949695 0.2496713 0.16144415 -515.89009 0 34743 -515.89009 -515.89009 -0.00051370683 -0.0016175219 -0.0025087822 0.0025851836 -515.89009 0 Loop time of 0.359624 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890073976 -515.890091477 -515.890091477 Force two-norm initial, final = 0.0632151 1.30736e-05 Force max component initial, final = 0.0392273 3.8808e-06 Final line search alpha, max atom move = 1 3.8808e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31313 | 0.31313 | 0.31313 | 0.0 | 87.07 Neigh | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 1.04 Comm | 0.010345 | 0.010345 | 0.010345 | 0.0 | 2.88 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.10 Other | | 0.03198 | | | 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 = 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 : 34743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34743 -515.89454 -515.89454 -50.657245 -55.83324 -52.773084 -43.365411 -515.89454 0 34800 -515.89456 -515.89456 -2.9075528 -6.2125013 -0.53681297 -1.9733442 -515.89456 0 34900 -515.89456 -515.89456 -0.48981801 -0.70811262 -1.0478187 0.28647728 -515.89456 0 35000 -515.89456 -515.89456 -0.22860614 -0.05222377 -0.24809181 -0.38550283 -515.89456 0 35100 -515.89456 -515.89456 -0.069532437 -0.053312592 0.0080681687 -0.16335289 -515.89456 0 35200 -515.89456 -515.89456 -0.00038722415 -0.00060520031 -0.00019911374 -0.0003573584 -515.89456 0 35300 -515.89456 -515.89456 2.2757112e-06 1.7561497e-06 2.8426381e-06 2.228346e-06 -515.89456 0 35400 -515.89456 -515.89456 2.869222e-08 5.3227125e-08 3.9010748e-08 -6.1612129e-09 -515.89456 0 35407 -515.89456 -515.89456 -1.3570992e-09 -3.6048038e-09 -3.2819435e-09 2.8154498e-09 -515.89456 0 Loop time of 0.590518 on 1 procs for 664 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894537123 -515.894558415 -515.894558415 Force two-norm initial, final = 0.0734148 6.29675e-12 Force max component initial, final = 0.0442014 2.85376e-12 Final line search alpha, max atom move = 1 2.85376e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51682 | 0.51682 | 0.51682 | 0.0 | 87.52 Neigh | 0.0031986 | 0.0031986 | 0.0031986 | 0.0 | 0.54 Comm | 0.017079 | 0.017079 | 0.017079 | 0.0 | 2.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.05267 | | | 8.92 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 = 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 : 35407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35407 -515.89933 -515.89933 -56.651444 -61.702645 -55.608696 -52.642992 -515.89933 0 35500 -515.89936 -515.89936 0.19873823 0.2136787 0.11503995 0.26749605 -515.89936 0 35600 -515.89936 -515.89936 -0.098010888 -0.090061702 -0.098708044 -0.10526292 -515.89936 0 35700 -515.89936 -515.89936 0.00031559973 0.00018761865 0.00016414199 0.00059503855 -515.89936 0 35729 -515.89936 -515.89936 9.0747673e-05 5.6892047e-05 9.9197836e-05 0.00011615313 -515.89936 0 Loop time of 0.314765 on 1 procs for 322 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 = -515.899333319 -515.899357998 -515.899357998 Force two-norm initial, final = 0.0814058 1.32602e-07 Force max component initial, final = 0.0488463 9.19489e-08 Final line search alpha, max atom move = 1 9.19489e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27403 | 0.27403 | 0.27403 | 0.0 | 87.06 Neigh | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.76 Comm | 0.0091116 | 0.0091116 | 0.0091116 | 0.0 | 2.89 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.10 Other | | 0.02884 | | | 9.16 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: 19518 ave 19518 max 19518 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 : 35729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35729 -515.90446 -515.90446 -60.881418 -64.097185 -58.050727 -60.496341 -515.90446 0 35800 -515.90448 -515.90448 -4.6584251 -7.1785906 1.7836862 -8.5803709 -515.90448 0 35900 -515.90448 -515.90448 -0.59290946 -1.0617258 0.16353716 -0.88053977 -515.90448 0 36000 -515.90448 -515.90448 -0.22480444 -0.37672012 0.019686362 -0.31737956 -515.90448 0 36100 -515.90448 -515.90448 0.021004674 0.050238707 -0.017542749 0.030318065 -515.90448 0 36171 -515.90448 -515.90448 -0.00036159475 0.00024254218 0.00041085996 -0.0017381864 -515.90448 0 Loop time of 0.377887 on 1 procs for 442 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90445686 -515.904484328 -515.904484328 Force two-norm initial, final = 0.0871069 1.43872e-06 Force max component initial, final = 0.0507398 1.37592e-06 Final line search alpha, max atom move = 1 1.37592e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 87.55 Neigh | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 0.84 Comm | 0.010834 | 0.010834 | 0.010834 | 0.0 | 2.87 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.10 Other | | 0.03259 | | | 8.62 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 : 36171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36171 -515.90989 -515.90989 -63.529946 -63.470275 -60.130159 -66.989403 -515.90989 0 36200 -515.90992 -515.90992 -2.9918218 2.7380258 -23.561277 11.847786 -515.90992 0 36300 -515.90992 -515.90992 -0.058258381 -0.083783005 -0.3610224 0.27003026 -515.90992 0 36400 -515.90992 -515.90992 -0.0098405687 -0.049649026 0.024390586 -0.0042632668 -515.90992 0 36500 -515.90992 -515.90992 -0.0019529793 -0.0079064932 0.006823624 -0.0047760685 -515.90992 0 36600 -515.90992 -515.90992 -1.2292628e-07 4.9309189e-06 -5.8544086e-06 5.5471088e-07 -515.90992 0 36673 -515.90992 -515.90992 6.110234e-11 -1.8880158e-08 1.3568274e-08 5.4951912e-09 -515.90992 0 Loop time of 0.432104 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 = -515.909890588 -515.909920153 -515.909920153 Force two-norm initial, final = 0.0907627 3.31599e-11 Force max component initial, final = 0.0530269 1.49447e-11 Final line search alpha, max atom move = 1 1.49447e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37779 | 0.37779 | 0.37779 | 0.0 | 87.43 Neigh | 0.0035882 | 0.0035882 | 0.0035882 | 0.0 | 0.83 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 2.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.10 Other | | 0.0377 | | | 8.72 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 = 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 : 36673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36673 -515.91561 -515.91561 -64.817407 -60.358412 -61.890069 -72.203741 -515.91561 0 36700 -515.91564 -515.91564 -12.292895 -25.064082 -9.9697105 -1.8448913 -515.91564 0 36800 -515.91564 -515.91564 0.70106525 1.1985484 0.99759365 -0.092946295 -515.91564 0 36900 -515.91564 -515.91564 0.46317856 0.085506268 1.0435231 0.26050634 -515.91564 0 37000 -515.91564 -515.91564 0.28358241 0.29764236 0.63167972 -0.078574859 -515.91564 0 37100 -515.91564 -515.91564 0.0028955914 0.026916027 -0.01462089 -0.0036083628 -515.91564 0 37192 -515.91564 -515.91564 4.262535e-05 0.00017221807 7.3104465e-05 -0.00011744648 -515.91564 0 Loop time of 0.447805 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915607214 -515.915638205 -515.915638205 Force two-norm initial, final = 0.0927377 2.42092e-07 Force max component initial, final = 0.0571518 1.36313e-07 Final line search alpha, max atom move = 1 1.36313e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39121 | 0.39121 | 0.39121 | 0.0 | 87.36 Neigh | 0.0039501 | 0.0039501 | 0.0039501 | 0.0 | 0.88 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 2.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.03902 | | | 8.71 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 = 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 : 37192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37192 -515.92157 -515.92157 -65.147723 -55.477 -63.550809 -76.415358 -515.92157 0 37200 -515.92159 -515.92159 8.9140882 -31.719635 44.572631 13.889269 -515.92159 0 37300 -515.9216 -515.9216 0.34952 0.64343046 0.36308022 0.042049328 -515.9216 0 37400 -515.9216 -515.9216 0.054229513 -0.019398264 0.27624505 -0.094158248 -515.9216 0 37500 -515.9216 -515.9216 0.024735697 0.098828613 -0.0024748189 -0.022146703 -515.9216 0 37600 -515.9216 -515.9216 9.938366e-05 -0.00065716662 -0.00096298489 0.0019183025 -515.9216 0 37638 -515.9216 -515.9216 8.9312399e-05 0.003317691 -0.00035623805 -0.0026935157 -515.9216 0 Loop time of 0.463017 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921570994 -515.921602503 -515.921602503 Force two-norm initial, final = 0.0936566 3.43133e-06 Force max component initial, final = 0.0604826 2.62587e-06 Final line search alpha, max atom move = 1 2.62587e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39512 | 0.39512 | 0.39512 | 0.0 | 85.34 Neigh | 0.0096416 | 0.0096416 | 0.0096416 | 0.0 | 2.08 Comm | 0.01389 | 0.01389 | 0.01389 | 0.0 | 3.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.04379 | | | 9.46 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 = 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 : 37638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37638 -515.92774 -515.92774 -64.923905 -49.525495 -65.333343 -79.912876 -515.92774 0 37700 -515.92777 -515.92777 0.92545301 0.15202858 -0.84970695 3.4740374 -515.92777 0 37800 -515.92777 -515.92777 -0.021470074 -0.0031177596 -0.047096021 -0.014196441 -515.92777 0 37900 -515.92777 -515.92777 -0.0081558438 -0.02090428 -0.0081588905 0.0045956389 -515.92777 0 37914 -515.92777 -515.92777 -0.0015308597 -0.0042807287 0.00033690455 -0.00064875493 -515.92777 0 Loop time of 0.298343 on 1 procs for 276 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 = -515.927738643 -515.92777006 -515.92777006 Force two-norm initial, final = 0.0941257 5.17864e-06 Force max component initial, final = 0.063248 3.38793e-06 Final line search alpha, max atom move = 1 3.38793e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25619 | 0.25619 | 0.25619 | 0.0 | 85.87 Neigh | 0.0050018 | 0.0050018 | 0.0050018 | 0.0 | 1.68 Comm | 0.0087788 | 0.0087788 | 0.0087788 | 0.0 | 2.94 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.10 Other | | 0.02801 | | | 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: 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 : 37914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37914 -515.93406 -515.93406 -63.944071 -42.582009 -66.880245 -82.36996 -515.93406 0 38000 -515.93409 -515.93409 -0.91737228 -0.75667612 -0.040890929 -1.9545498 -515.93409 0 38100 -515.93409 -515.93409 -0.080584107 -0.048640612 -0.19747557 0.0043638642 -515.93409 0 38200 -515.93409 -515.93409 -0.0016533716 -0.0033289828 -0.00092527974 -0.00070585226 -515.93409 0 38300 -515.93409 -515.93409 -1.0322093e-05 0.00022411728 7.7194838e-05 -0.0003322784 -515.93409 0 38400 -515.93409 -515.93409 8.6777832e-08 9.8030382e-08 7.9416724e-08 8.2886389e-08 -515.93409 0 38428 -515.93409 -515.93409 -5.7564682e-09 -1.3884412e-09 -1.1363045e-08 -4.5179182e-09 -515.93409 0 Loop time of 0.550551 on 1 procs for 514 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934061911 -515.934092729 -515.934092729 Force two-norm initial, final = 0.0939193 2.01693e-11 Force max component initial, final = 0.0651897 8.99272e-12 Final line search alpha, max atom move = 1 8.99272e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47713 | 0.47713 | 0.47713 | 0.0 | 86.66 Neigh | 0.0040896 | 0.0040896 | 0.0040896 | 0.0 | 0.74 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.11 Other | | 0.05245 | | | 9.53 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: 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 = 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 : 38428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38428 -515.94049 -515.94049 -62.337236 -34.979189 -68.210652 -83.821867 -515.94049 0 38500 -515.94052 -515.94052 -0.53759536 -3.245258 1.0649181 0.56755377 -515.94052 0 38600 -515.94052 -515.94052 -0.15788787 -0.68884871 0.0033603378 0.21182477 -515.94052 0 38700 -515.94052 -515.94052 -0.093736824 0.054054428 -0.31695825 -0.018306651 -515.94052 0 38800 -515.94052 -515.94052 -0.10331529 -0.18922713 -0.2005609 0.079842165 -515.94052 0 38862 -515.94052 -515.94052 0.008095372 0.013318161 0.005335089 0.0056328658 -515.94052 0 Loop time of 0.451627 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940488897 -515.940518685 -515.940518685 Force two-norm initial, final = 0.0932259 1.24563e-05 Force max component initial, final = 0.066336 1.05395e-05 Final line search alpha, max atom move = 1 1.05395e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39041 | 0.39041 | 0.39041 | 0.0 | 86.45 Neigh | 0.0046964 | 0.0046964 | 0.0046964 | 0.0 | 1.04 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 2.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04274 | | | 9.46 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: 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 : 38862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38862 -515.94697 -515.94697 -60.206728 -27.007138 -69.331147 -84.2819 -515.94697 0 38900 -515.94699 -515.94699 3.5260446 3.0497632 3.9590885 3.5692821 -515.94699 0 39000 -515.94699 -515.94699 0.074074026 0.041907514 -0.049030207 0.22934477 -515.94699 0 39100 -515.94699 -515.94699 0.033314783 0.030511932 0.023928415 0.045504 -515.94699 0 39200 -515.94699 -515.94699 0.00016184056 0.00042886935 -0.0001421748 0.00019882712 -515.94699 0 39268 -515.94699 -515.94699 -1.0517663e-07 -1.031744e-06 -9.9743211e-07 1.7136462e-06 -515.94699 0 Loop time of 0.433378 on 1 procs for 406 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 = -515.946965293 -515.946993699 -515.946993699 Force two-norm initial, final = 0.0921719 4.63854e-09 Force max component initial, final = 0.0666974 1.35609e-09 Final line search alpha, max atom move = 1 1.35609e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37495 | 0.37495 | 0.37495 | 0.0 | 86.52 Neigh | 0.0040958 | 0.0040958 | 0.0040958 | 0.0 | 0.95 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 2.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.10 Other | | 0.04108 | | | 9.48 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 = 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 : 39268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39268 -515.95344 -515.95344 -57.65685 -18.923244 -70.268122 -83.779185 -515.95344 0 39300 -515.95346 -515.95346 2.4443169 0.27044278 3.3740111 3.6884969 -515.95346 0 39400 -515.95346 -515.95346 0.69412629 2.0730551 -0.53058061 0.53990442 -515.95346 0 39500 -515.95346 -515.95346 0.28522682 0.026818646 0.13798719 0.69087462 -515.95346 0 39600 -515.95346 -515.95346 -0.060947265 -0.20892525 -0.084449458 0.11053291 -515.95346 0 39700 -515.95346 -515.95346 0.00032222809 0.0030600801 -0.0020366875 -5.670834e-05 -515.95346 0 39800 -515.95346 -515.95346 3.5178582e-06 1.0537861e-05 2.1114775e-06 -2.0957638e-06 -515.95346 0 39900 -515.95346 -515.95346 -6.0827299e-08 2.3914859e-08 -1.4726541e-07 -5.9131346e-08 -515.95346 0 39929 -515.95346 -515.95346 6.3344468e-09 7.4041518e-09 5.2521619e-09 6.3470266e-09 -515.95346 0 Loop time of 0.721755 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953435444 -515.953462179 -515.953462179 Force two-norm initial, final = 0.0908607 1.23482e-11 Force max component initial, final = 0.066297 5.85892e-12 Final line search alpha, max atom move = 1 5.85892e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6239 | 0.6239 | 0.6239 | 0.0 | 86.44 Neigh | 0.0063653 | 0.0063653 | 0.0063653 | 0.0 | 0.88 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 2.98 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.10 Other | | 0.06913 | | | 9.58 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: 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 = 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 : 39929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39929 -515.95984 -515.95984 -54.730225 -10.855729 -71.013619 -82.321327 -515.95984 0 40000 -515.95987 -515.95987 0.88095809 1.0372406 0.32786265 1.277771 -515.95987 0 40100 -515.95987 -515.95987 -0.039923507 0.041746925 0.021814181 -0.18333163 -515.95987 0 40146 -515.95987 -515.95987 -0.0011370952 -0.0083899232 0.0063363316 -0.0013576941 -515.95987 0 Loop time of 0.248655 on 1 procs for 217 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959843207 -515.95986803 -515.95986803 Force two-norm initial, final = 0.0893222 1.20699e-05 Force max component initial, final = 0.0651411 6.63872e-06 Final line search alpha, max atom move = 1 6.63872e-06 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21194 | 0.21194 | 0.21194 | 0.0 | 85.24 Neigh | 0.0053461 | 0.0053461 | 0.0053461 | 0.0 | 2.15 Comm | 0.0074031 | 0.0074031 | 0.0074031 | 0.0 | 2.98 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.11 Other | | 0.02365 | | | 9.51 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 = 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 : 40146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40146 -515.96613 -515.96613 -51.496649 -2.9565276 -71.574091 -79.959328 -515.96613 0 40200 -515.96615 -515.96615 0.022015077 0.047505407 -1.3775736 1.3961134 -515.96615 0 40300 -515.96616 -515.96616 -0.42159485 -0.66560582 -0.56265693 -0.036521799 -515.96616 0 40400 -515.96616 -515.96616 -0.032169028 -0.25869945 -0.29458059 0.45677296 -515.96616 0 40500 -515.96616 -515.96616 0.026725317 0.018799819 0.018272345 0.043103789 -515.96616 0 40600 -515.96616 -515.96616 -0.011992442 -0.068125975 0.057067073 -0.024918424 -515.96616 0 40646 -515.96616 -515.96616 0.0063766875 -0.0043209448 0.0094671873 0.01398382 -515.96616 0 Loop time of 0.53885 on 1 procs for 500 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.966132618 -515.966155341 -515.966155341 Force two-norm initial, final = 0.08761 2.25328e-05 Force max component initial, final = 0.06327 1.1065e-05 Final line search alpha, max atom move = 1 1.1065e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46425 | 0.46425 | 0.46425 | 0.0 | 86.16 Neigh | 0.0066702 | 0.0066702 | 0.0066702 | 0.0 | 1.24 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.95 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Other | | 0.0514 | | | 9.54 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: 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 : 40646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40646 -515.97225 -515.97225 -47.999055 4.6986543 -71.96262 -76.7332 -515.97225 0 40700 -515.97227 -515.97227 0.30978904 -5.057957 1.4735822 4.5137419 -515.97227 0 40800 -515.97227 -515.97227 -0.070591405 1.7037576 -1.5812966 -0.33423526 -515.97227 0 40900 -515.97227 -515.97227 0.072353681 -0.19780424 0.44965569 -0.034790406 -515.97227 0 41000 -515.97227 -515.97227 -0.000670506 -0.00023822435 -0.00063030096 -0.0011429927 -515.97227 0 41100 -515.97227 -515.97227 -0.00061889905 -0.0010122857 -0.00092654961 8.2138207e-05 -515.97227 0 41200 -515.97227 -515.97227 -2.0154371e-05 -6.3072197e-06 -4.0220706e-05 -1.3935187e-05 -515.97227 0 41289 -515.97227 -515.97227 -8.3663858e-08 -5.2618387e-07 5.2624533e-07 -2.5105303e-07 -515.97227 0 Loop time of 0.683659 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.972248414 -515.97226893 -515.97226893 Force two-norm initial, final = 0.0857623 6.77842e-10 Force max component initial, final = 0.0607154 4.16391e-10 Final line search alpha, max atom move = 1 4.16391e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59204 | 0.59204 | 0.59204 | 0.0 | 86.60 Neigh | 0.0057454 | 0.0057454 | 0.0057454 | 0.0 | 0.84 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 2.96 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.06479 | | | 9.48 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 = 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 : 41289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41289 -515.97814 -515.97814 -44.320124 12.021074 -72.197693 -72.783754 -515.97814 0 41300 -515.97815 -515.97815 -7.9106496 -15.687044 -2.4636622 -5.5812429 -515.97815 0 41400 -515.97815 -515.97815 2.1252746 -0.20656437 2.9002853 3.6821028 -515.97815 0 41500 -515.97815 -515.97815 -0.073862146 -0.21206469 0.037677585 -0.04719933 -515.97815 0 41600 -515.97815 -515.97815 -0.33557204 -0.55370143 -0.15734311 -0.29567157 -515.97815 0 41700 -515.97815 -515.97815 0.051384792 0.13497163 -0.085103109 0.10428585 -515.97815 0 41800 -515.97815 -515.97815 2.166555e-06 -2.748884e-06 5.0048858e-06 4.2436631e-06 -515.97815 0 41900 -515.97815 -515.97815 1.1741985e-08 -5.4566109e-07 -1.1047531e-06 1.6856401e-06 -515.97815 0 41911 -515.97815 -515.97815 6.8954703e-07 6.6575471e-07 1.2512853e-06 1.516011e-07 -515.97815 0 Loop time of 0.627077 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978136488 -515.978154733 -515.978154733 Force two-norm initial, final = 0.0838747 1.13534e-09 Force max component initial, final = 0.0575889 9.90055e-10 Final line search alpha, max atom move = 1 9.90055e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 87.01 Neigh | 0.0042238 | 0.0042238 | 0.0042238 | 0.0 | 0.67 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 2.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.0582 | | | 9.28 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: 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 : 41911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41911 -515.98374 -515.98374 -40.497863 18.949499 -72.265269 -68.17782 -515.98374 0 42000 -515.98376 -515.98376 -1.6382381 -3.3532884 0.51907104 -2.0804969 -515.98376 0 42100 -515.98376 -515.98376 0.30367012 0.60774809 0.24842896 0.054833302 -515.98376 0 42200 -515.98376 -515.98376 -0.029038176 -0.17461207 0.023877307 0.063620232 -515.98376 0 42300 -515.98376 -515.98376 0.034642075 0.026419086 0.018778216 0.058728924 -515.98376 0 42351 -515.98376 -515.98376 0.0026977772 0.0061778229 0.019230092 -0.017314583 -515.98376 0 Loop time of 0.390852 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 = -515.983744127 -515.983760091 -515.983760091 Force two-norm initial, final = 0.0819771 2.18703e-05 Force max component initial, final = 0.0571773 1.52151e-05 Final line search alpha, max atom move = 1 1.52151e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34135 | 0.34135 | 0.34135 | 0.0 | 87.34 Neigh | 0.0036917 | 0.0036917 | 0.0036917 | 0.0 | 0.94 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 2.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.10 Other | | 0.03416 | | | 8.74 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 = 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 : 42351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42351 -515.98902 -515.98902 -36.592162 25.448726 -72.162946 -63.062267 -515.98902 0 42400 -515.98903 -515.98903 -1.2458053 -0.84635701 -2.4208407 -0.47021825 -515.98903 0 42500 -515.98903 -515.98903 0.62452532 0.44531491 0.39233298 1.0359281 -515.98903 0 42600 -515.98903 -515.98903 0.069405318 -0.11088156 0.19860071 0.1204968 -515.98903 0 42700 -515.98903 -515.98903 -0.042059016 -0.068083493 -0.082376195 0.024282641 -515.98903 0 42742 -515.98903 -515.98903 -0.0028099413 -0.0024121383 0.0010942477 -0.0071119334 -515.98903 0 Loop time of 0.328109 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989020223 -515.989033967 -515.989033967 Force two-norm initial, final = 0.0801455 1.16377e-05 Force max component initial, final = 0.0570951 5.62692e-06 Final line search alpha, max atom move = 1 5.62692e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2866 | 0.2866 | 0.2866 | 0.0 | 87.35 Neigh | 0.0040562 | 0.0040562 | 0.0040562 | 0.0 | 1.24 Comm | 0.0093756 | 0.0093756 | 0.0093756 | 0.0 | 2.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.11 Other | | 0.02766 | | | 8.43 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: 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 : 42742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42742 -515.99392 -515.99392 -32.469289 31.665915 -71.756762 -57.31702 -515.99392 0 42800 -515.99393 -515.99393 -0.92102533 0.43812271 -0.75056358 -2.4506351 -515.99393 0 42900 -515.99393 -515.99393 0.35366333 -0.048394867 1.1261277 -0.016742854 -515.99393 0 43000 -515.99393 -515.99393 -0.021025809 0.0026682612 0.17118316 -0.23692885 -515.99393 0 43100 -515.99393 -515.99393 -0.0069923049 0.072310614 -0.062242715 -0.031044814 -515.99393 0 43180 -515.99393 -515.99393 -0.00068635799 -0.00064299532 -0.00058481524 -0.00083126339 -515.99393 0 Loop time of 0.359781 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 = -515.993915482 -515.993927147 -515.993927147 Force two-norm initial, final = 0.0782904 1.14435e-06 Force max component initial, final = 0.0567726 6.57679e-07 Final line search alpha, max atom move = 1 6.57679e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31727 | 0.31727 | 0.31727 | 0.0 | 88.18 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.44 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 2.83 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.10 Other | | 0.03031 | | | 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 : 43180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43180 -515.99838 -515.99838 -28.420564 37.334578 -71.276598 -51.319672 -515.99838 0 43200 -515.99839 -515.99839 -0.95236611 -4.6080865 -7.1121404 8.8631285 -515.99839 0 43286 -515.99839 -515.99839 -0.032204744 0.042337848 -0.078621415 -0.060330667 -515.99839 0 Loop time of 0.092273 on 1 procs for 106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998382492 -515.998392185 -515.998392185 Force two-norm initial, final = 0.0766788 0.000111199 Force max component initial, final = 0.0563918 6.22034e-05 Final line search alpha, max atom move = 1 6.22034e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080798 | 0.080798 | 0.080798 | 0.0 | 87.56 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.86 Comm | 0.0026047 | 0.0026047 | 0.0026047 | 0.0 | 2.82 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.10 Other | | 0.007971 | | | 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 = 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 : 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 -516.00238 -516.00238 -24.471012 42.519504 -70.781324 -45.151215 -516.00238 0 43300 -516.00238 -516.00238 3.1425835 2.009669 8.9751249 -1.5570435 -516.00238 0 43400 -516.00238 -516.00238 0.15943439 0.55606441 -0.26575295 0.1879917 -516.00238 0 43500 -516.00238 -516.00238 -0.15223257 -0.14240557 -0.17503397 -0.13925818 -516.00238 0 43600 -516.00238 -516.00238 -0.020521844 -0.025638146 -0.011878946 -0.024048439 -516.00238 0 43700 -516.00238 -516.00238 -0.0025878797 -0.0029258501 -0.0032576682 -0.0015801209 -516.00238 0 43800 -516.00238 -516.00238 2.4537661e-07 6.6467774e-07 2.4790661e-07 -1.7645452e-07 -516.00238 0 43886 -516.00238 -516.00238 2.42924e-08 9.6498861e-09 7.8901673e-09 5.5337147e-08 -516.00238 0 Loop time of 0.51767 on 1 procs for 600 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 = -516.002375646 -516.002383522 -516.002383522 Force two-norm initial, final = 0.0753788 4.50199e-11 Force max component initial, final = 0.0559991 4.37803e-11 Final line search alpha, max atom move = 1 4.37803e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45685 | 0.45685 | 0.45685 | 0.0 | 88.25 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.15 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04483 | | | 8.66 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 : 43886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43886 -516.00585 -516.00585 -20.525479 47.105236 -70.033915 -38.647758 -516.00585 0 43900 -516.00586 -516.00586 2.1257751 1.3247718 -0.74565761 5.798211 -516.00586 0 44000 -516.00586 -516.00586 0.13812555 0.15614175 0.13029662 0.12793828 -516.00586 0 44100 -516.00586 -516.00586 -0.048771471 0.083303183 -0.14620566 -0.083411938 -516.00586 0 44127 -516.00586 -516.00586 -0.028367257 -0.032385155 -0.04455355 -0.0081630642 -516.00586 0 Loop time of 0.206265 on 1 procs for 241 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 = -516.005851358 -516.005857575 -516.005857575 Force two-norm initial, final = 0.0741309 4.91006e-05 Force max component initial, final = 0.055407 3.5249e-05 Final line search alpha, max atom move = 1 3.5249e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18169 | 0.18169 | 0.18169 | 0.0 | 88.09 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.39 Comm | 0.005801 | 0.005801 | 0.005801 | 0.0 | 2.81 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.09 Other | | 0.01772 | | | 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: 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 : 44127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44127 -516.00877 -516.00877 -16.700177 51.20915 -69.306828 -32.002853 -516.00877 0 44200 -516.00877 -516.00877 0.38699865 -2.2221266 1.4004054 1.9827172 -516.00877 0 44300 -516.00877 -516.00877 0.042098772 -0.14145026 0.23077076 0.036975821 -516.00877 0 44400 -516.00877 -516.00877 0.019429218 -0.02753052 0.13275952 -0.046941344 -516.00877 0 44461 -516.00877 -516.00877 -0.00087644659 -0.10116176 0.036468106 0.062064313 -516.00877 0 Loop time of 0.27299 on 1 procs for 334 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.008768104 -516.008772891 -516.008772891 Force two-norm initial, final = 0.073203 0.000105007 Force max component initial, final = 0.0548312 8.00297e-05 Final line search alpha, max atom move = 1 8.00297e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24197 | 0.24197 | 0.24197 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076931 | 0.0076931 | 0.0076931 | 0.0 | 2.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.10 Other | | 0.02297 | | | 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 : 44461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44461 -516.01109 -516.01109 -12.866102 54.81116 -68.340966 -25.0685 -516.01109 0 44500 -516.01109 -516.01109 -0.14719053 -0.53893115 -0.35574987 0.45310944 -516.01109 0 44600 -516.01109 -516.01109 -0.026384779 -0.083173144 -0.14367855 0.14769736 -516.01109 0 44700 -516.01109 -516.01109 -0.02383903 0.16685336 -0.076004377 -0.16236607 -516.01109 0 44770 -516.01109 -516.01109 -0.070484886 -0.12363297 -0.004603082 -0.083218606 -516.01109 0 Loop time of 0.254126 on 1 procs for 309 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 = -516.011086692 -516.011090267 -516.011090267 Force two-norm initial, final = 0.072388 0.00012569 Force max component initial, final = 0.0540666 9.7806e-05 Final line search alpha, max atom move = 1 9.7806e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22394 | 0.22394 | 0.22394 | 0.0 | 88.12 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.62 Comm | 0.0071554 | 0.0071554 | 0.0071554 | 0.0 | 2.82 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.10 Other | | 0.02118 | | | 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 = 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 : 44770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44770 -516.01277 -516.01277 -9.1667946 58.022548 -67.380018 -18.142913 -516.01277 0 44800 -516.01277 -516.01277 0.76845451 2.9776107 -0.32361665 -0.34863053 -516.01277 0 44900 -516.01277 -516.01277 0.13954632 0.1691168 0.051826777 0.19769539 -516.01277 0 44977 -516.01277 -516.01277 -0.0060813331 0.010641139 -0.022567713 -0.0063174249 -516.01277 0 Loop time of 0.171299 on 1 procs for 207 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 = -516.012770258 -516.012772884 -516.012772884 Force two-norm initial, final = 0.0719508 2.41186e-05 Force max component initial, final = 0.053306 1.78543e-05 Final line search alpha, max atom move = 1 1.78543e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15175 | 0.15175 | 0.15175 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048079 | 0.0048079 | 0.0048079 | 0.0 | 2.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.10 Other | | 0.01455 | | | 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 = 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 : 44977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44977 -516.01378 -516.01378 -5.3553603 60.984359 -66.266493 -10.783947 -516.01378 0 45000 -516.01379 -516.01379 0.10207669 0.097812227 0.1308835 0.077534345 -516.01379 0 45100 -516.01379 -516.01379 -0.030610723 -0.049479491 -0.022046017 -0.02030666 -516.01379 0 45200 -516.01379 -516.01379 -0.0018355579 -0.0014119094 -0.0028047605 -0.0012900037 -516.01379 0 45284 -516.01379 -516.01379 -1.8113841e-07 6.9378178e-07 -6.2192126e-07 -6.1527575e-07 -516.01379 0 Loop time of 0.251412 on 1 procs for 307 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013784452 -516.013786439 -516.013786439 Force two-norm initial, final = 0.0718106 1.89726e-09 Force max component initial, final = 0.0524248 5.48846e-10 Final line search alpha, max atom move = 1 5.48846e-10 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22313 | 0.22313 | 0.22313 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070603 | 0.0070603 | 0.0070603 | 0.0 | 2.81 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.09 Other | | 0.02096 | | | 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 = 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 : 45284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45284 -516.0141 -516.0141 -1.61184 63.427187 -64.974506 -3.2882012 -516.0141 0 45300 -516.0141 -516.0141 0.0030187209 0.0043695481 0.053697859 -0.049011244 -516.0141 0 45325 -516.0141 -516.0141 0.017637233 0.036821328 0.09010882 -0.074018449 -516.0141 0 Loop time of 0.0340919 on 1 procs for 41 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.014097614 -516.014099284 -516.014099284 Force two-norm initial, final = 0.071886 0.000107979 Force max component initial, final = 0.0514025 7.12889e-05 Final line search alpha, max atom move = 1 7.12889e-05 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03027 | 0.03027 | 0.03027 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 2.73 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002848 | | | 8.35 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 : 45325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45325 -516.01369 -516.01369 1.9194862 -74.62052 76.222616 4.156363 -516.01369 0 45387 -516.01369 -516.01369 0.010135779 0.01444136 0.0048522667 0.011113712 -516.01369 0 Loop time of 0.052115 on 1 procs for 62 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013686872 -516.013689181 -516.013689181 Force two-norm initial, final = 0.084458 1.91915e-05 Force max component initial, final = 0.060301 1.14253e-05 Final line search alpha, max atom move = 1 1.14253e-05 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046222 | 0.046222 | 0.046222 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.004385 | | | 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 : 45387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45387 -516.01248 -516.01248 5.6774578 -72.760945 77.309937 12.483381 -516.01248 0 45400 -516.01248 -516.01248 -0.24010702 0.1368544 -0.98685503 0.12967956 -516.01248 0 45500 -516.01248 -516.01248 -0.0082952305 0.011171978 -0.057043599 0.02098593 -516.01248 0 45543 -516.01248 -516.01248 0.0041823369 -0.005760241 0.005178093 0.013129159 -516.01248 0 Loop time of 0.131901 on 1 procs for 156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012480371 -516.012483074 -516.012483074 Force two-norm initial, final = 0.0846266 1.2542e-05 Force max component initial, final = 0.0611613 1.03867e-05 Final line search alpha, max atom move = 1 1.03867e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11546 | 0.11546 | 0.11546 | 0.0 | 87.53 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 1.18 Comm | 0.0037351 | 0.0037351 | 0.0037351 | 0.0 | 2.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.09 Other | | 0.011 | | | 8.34 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: 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 : 45543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45543 -516.01051 -516.01051 9.4375909 -70.518151 78.332933 20.497991 -516.01051 0 45600 -516.01052 -516.01052 0.82755717 -0.090863686 0.83374067 1.7397945 -516.01052 0 45700 -516.01052 -516.01052 0.0035477919 0.04385567 0.018176438 -0.051388733 -516.01052 0 45800 -516.01052 -516.01052 -0.004109727 -0.0042858589 -0.010887638 0.0028443161 -516.01052 0 45819 -516.01052 -516.01052 -0.0040862579 -0.0036510615 -0.0026584454 -0.0059492667 -516.01052 0 Loop time of 0.226669 on 1 procs for 276 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 = -516.010511669 -516.010515129 -516.010515129 Force two-norm initial, final = 0.0851034 6.09022e-06 Force max component initial, final = 0.0619708 4.70658e-06 Final line search alpha, max atom move = 1 4.70658e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20045 | 0.20045 | 0.20045 | 0.0 | 88.43 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.34 Comm | 0.006283 | 0.006283 | 0.006283 | 0.0 | 2.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.10 Other | | 0.0189 | | | 8.34 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: 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 : 45819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45819 -516.00782 -516.00782 13.209154 -67.839291 79.20502 28.261734 -516.00782 0 45900 -516.00782 -516.00782 -0.0040655685 -0.0064436893 -0.0073481529 0.0015951367 -516.00782 0 46000 -516.00782 -516.00782 -0.00010401558 4.1841983e-07 0.00011000599 -0.00042247115 -516.00782 0 46097 -516.00782 -516.00782 1.0158074e-05 1.3855868e-05 8.0461758e-06 8.572178e-06 -516.00782 0 Loop time of 0.230692 on 1 procs for 278 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.007817767 -516.007822313 -516.007822313 Force two-norm initial, final = 0.0857778 1.43984e-08 Force max component initial, final = 0.062661 1.09622e-08 Final line search alpha, max atom move = 1 1.09622e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20408 | 0.20408 | 0.20408 | 0.0 | 88.46 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.33 Comm | 0.0064368 | 0.0064368 | 0.0064368 | 0.0 | 2.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.09 Other | | 0.01918 | | | 8.31 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 = 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 : 46097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46097 -516.00444 -516.00444 17.017931 -64.715764 79.951656 35.8179 -516.00444 0 46100 -516.00444 -516.00444 7.6952484 -0.36579789 9.1329136 14.31863 -516.00444 0 46200 -516.00444 -516.00444 -0.0066151588 0.012016561 0.01132116 -0.043183197 -516.00444 0 46300 -516.00444 -516.00444 -0.0071156124 -0.0079503585 -0.015992901 0.0025964222 -516.00444 0 46400 -516.00444 -516.00444 0.0025059926 0.0026669421 0.002296315 0.0025547208 -516.00444 0 46500 -516.00444 -516.00444 -1.5076392e-06 -1.1214956e-06 -1.006818e-06 -2.3946039e-06 -516.00444 0 46552 -516.00444 -516.00444 -7.521518e-09 -3.5323588e-09 -8.7153124e-09 -1.0316883e-08 -516.00444 0 Loop time of 0.374697 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004438318 -516.004444245 -516.004444245 Force two-norm initial, final = 0.0866427 1.99799e-11 Force max component initial, final = 0.0632522 8.16199e-12 Final line search alpha, max atom move = 1 8.16199e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33043 | 0.33043 | 0.33043 | 0.0 | 88.19 Neigh | 0.0023317 | 0.0023317 | 0.0023317 | 0.0 | 0.62 Comm | 0.010493 | 0.010493 | 0.010493 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.09 Other | | 0.03101 | | | 8.28 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: 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 : 46552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46552 -516.00042 -516.00042 20.864053 -61.121348 80.5703 43.143207 -516.00042 0 46600 -516.00042 -516.00042 2.7577292 3.5898717 4.3020833 0.38123244 -516.00042 0 46700 -516.00042 -516.00042 0.0013179325 -1.5817864 0.63497529 0.95076495 -516.00042 0 46800 -516.00042 -516.00042 -0.2249478 -0.26587569 -0.36915886 -0.039808872 -516.00042 0 46900 -516.00042 -516.00042 0.040725047 0.079144428 -0.022799126 0.065829839 -516.00042 0 47000 -516.00042 -516.00042 -7.6828059e-06 -4.6420088e-05 -1.0405061e-05 3.3776732e-05 -516.00042 0 47082 -516.00042 -516.00042 -3.4701306e-07 -6.3695537e-07 -6.3497766e-08 -3.4058604e-07 -516.00042 0 Loop time of 0.435767 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000415478 -516.000423047 -516.000423047 Force two-norm initial, final = 0.0876625 5.89132e-10 Force max component initial, final = 0.0637422 5.03943e-10 Final line search alpha, max atom move = 1 5.03943e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38629 | 0.38629 | 0.38629 | 0.0 | 88.65 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.18 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 2.77 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03616 | | | 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 : 47082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47082 -515.99579 -515.99579 24.759045 -57.026452 81.069076 50.234512 -515.99579 0 47100 -515.9958 -515.9958 4.0326751 3.8771826 4.6312382 3.5896044 -515.9958 0 47200 -515.9958 -515.9958 0.072964906 -0.035972572 0.10863892 0.14622837 -515.9958 0 47300 -515.9958 -515.9958 0.00041679802 3.5312596e-06 0.0012276476 1.9215232e-05 -515.9958 0 47377 -515.9958 -515.9958 -7.4852078e-06 -6.4158902e-06 -8.9601933e-06 -7.0795401e-06 -515.9958 0 Loop time of 0.256076 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.995793759 -515.9958032 -515.9958032 Force two-norm initial, final = 0.0888176 1.12539e-08 Force max component initial, final = 0.0641375 7.08869e-09 Final line search alpha, max atom move = 1 7.08869e-09 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22597 | 0.22597 | 0.22597 | 0.0 | 88.24 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.30 Comm | 0.0071425 | 0.0071425 | 0.0071425 | 0.0 | 2.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.10 Other | | 0.02185 | | | 8.53 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: 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 : 47377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47377 -515.99062 -515.99062 28.716864 -52.405089 81.455739 57.099943 -515.99062 0 47400 -515.99063 -515.99063 -1.6259247 -8.6517832 7.3709348 -3.5969258 -515.99063 0 47500 -515.99063 -515.99063 0.071883651 0.045202502 0.088584507 0.081863943 -515.99063 0 47582 -515.99063 -515.99063 -5.3573964e-05 -3.5389364e-05 0.0002142774 -0.00033960993 -515.99063 0 Loop time of 0.186545 on 1 procs for 205 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 = -515.990619887 -515.990631403 -515.990631403 Force two-norm initial, final = 0.090104 5.36465e-07 Force max component initial, final = 0.0644443 2.68685e-07 Final line search alpha, max atom move = 1 2.68685e-07 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 87.94 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.41 Comm | 0.0052748 | 0.0052748 | 0.0052748 | 0.0 | 2.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.10 Other | | 0.01623 | | | 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: 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 : 47582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47582 -515.98494 -515.98494 32.737763 -47.239964 81.736122 63.717131 -515.98494 0 47600 -515.98495 -515.98495 -9.1350809 -10.650379 9.0413279 -25.796192 -515.98495 0 47700 -515.98496 -515.98496 0.12008053 0.25738537 -0.34965413 0.45251036 -515.98496 0 47800 -515.98496 -515.98496 0.03860383 0.19481133 0.019661615 -0.098661456 -515.98496 0 47900 -515.98496 -515.98496 -0.0047077538 -0.11492433 -0.11009853 0.2108996 -515.98496 0 47952 -515.98496 -515.98496 0.020926957 0.020328154 0.021503774 0.020948944 -515.98496 0 Loop time of 0.322447 on 1 procs for 370 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 = -515.984942673 -515.984956433 -515.984956433 Force two-norm initial, final = 0.0915173 3.8648e-05 Force max component initial, final = 0.0646672 1.70129e-05 Final line search alpha, max atom move = 1 1.70129e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28368 | 0.28368 | 0.28368 | 0.0 | 87.98 Neigh | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.57 Comm | 0.0090263 | 0.0090263 | 0.0090263 | 0.0 | 2.80 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.09 Other | | 0.02753 | | | 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 : 47952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47952 -515.97881 -515.97881 36.848171 -41.49326 81.944024 70.09375 -515.97881 0 48000 -515.97883 -515.97883 -0.3569421 -0.26508941 -0.77038846 -0.03534843 -515.97883 0 48100 -515.97883 -515.97883 0.053298071 -0.024698158 -0.032386083 0.21697845 -515.97883 0 48200 -515.97883 -515.97883 -0.022735956 -0.0030408046 -0.0069588367 -0.058208225 -515.97883 0 48263 -515.97883 -515.97883 0.0039719776 0.0034725209 0.0037483864 0.0046950256 -515.97883 0 Loop time of 0.260533 on 1 procs for 311 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.978812882 -515.978829017 -515.978829017 Force two-norm initial, final = 0.0930828 6.1443e-06 Force max component initial, final = 0.0648328 3.71463e-06 Final line search alpha, max atom move = 1 3.71463e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2289 | 0.2289 | 0.2289 | 0.0 | 87.86 Neigh | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.89 Comm | 0.007369 | 0.007369 | 0.007369 | 0.0 | 2.83 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.09 Other | | 0.02165 | | | 8.31 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 = 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 : 48263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48263 -515.97228 -515.97228 40.924893 -35.270426 81.968554 76.07655 -515.97228 0 48300 -515.9723 -515.9723 4.0135041 0.12195296 14.615858 -2.697299 -515.9723 0 48400 -515.9723 -515.9723 -0.048683096 -0.018490469 -0.058555923 -0.069002894 -515.9723 0 48500 -515.9723 -515.9723 -4.0924677e-05 -4.556152e-05 -5.970537e-05 -1.750714e-05 -515.9723 0 48600 -515.9723 -515.9723 -2.5930819e-05 -1.2049289e-05 -2.5921706e-07 -6.5483952e-05 -515.9723 0 48700 -515.9723 -515.9723 1.8680948e-08 -1.4062642e-08 4.688813e-08 2.3217354e-08 -515.9723 0 48779 -515.9723 -515.9723 -1.2002625e-09 -2.8445774e-09 -1.0014057e-08 9.2578468e-09 -515.9723 0 Loop time of 0.434174 on 1 procs for 516 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.972283106 -515.972301773 -515.972301773 Force two-norm initial, final = 0.0947104 1.23672e-11 Force max component initial, final = 0.0648535 7.92309e-12 Final line search alpha, max atom move = 1 7.92309e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 87.99 Neigh | 0.0030935 | 0.0030935 | 0.0030935 | 0.0 | 0.71 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.82 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.0363 | | | 8.36 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 = 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 : 48779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48779 -515.96541 -515.96541 44.934744 -28.591656 81.797945 81.597942 -515.96541 0 48800 -515.96543 -515.96543 -1.3216116 -1.093601 -3.563589 0.69235509 -515.96543 0 48900 -515.96543 -515.96543 -0.77046642 1.3410193 -1.6951336 -1.957285 -515.96543 0 49000 -515.96543 -515.96543 1.0201078 1.0106536 0.86899926 1.1806706 -515.96543 0 49100 -515.96543 -515.96543 -0.035224067 -0.080412342 -0.031402739 0.0061428789 -515.96543 0 49128 -515.96543 -515.96543 -0.040486121 -0.07078457 -0.089610251 0.038936457 -515.96543 0 Loop time of 0.287868 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965407809 -515.965429108 -515.965429108 Force two-norm initial, final = 0.0963662 0.000103582 Force max component initial, final = 0.06472 7.09012e-05 Final line search alpha, max atom move = 1 7.09012e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.254 | 0.254 | 0.254 | 0.0 | 88.23 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.54 Comm | 0.0080609 | 0.0080609 | 0.0080609 | 0.0 | 2.80 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02389 | | | 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: 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 = 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 : 49128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49128 -515.95824 -515.95824 48.878691 -21.480406 81.410427 86.706053 -515.95824 0 49200 -515.95827 -515.95827 -8.2385537 -12.141016 -4.685377 -7.8892676 -515.95827 0 49300 -515.95827 -515.95827 -0.057333129 -0.22830461 -0.17350962 0.22981484 -515.95827 0 49363 -515.95827 -515.95827 0.031838643 0.016144611 0.036360519 0.0430108 -515.95827 0 Loop time of 0.195087 on 1 procs for 235 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 = -515.958242982 -515.958267045 -515.958267045 Force two-norm initial, final = 0.0980757 5.13978e-05 Force max component initial, final = 0.0686051 3.40319e-05 Final line search alpha, max atom move = 1 3.40319e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17098 | 0.17098 | 0.17098 | 0.0 | 87.65 Neigh | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 1.19 Comm | 0.0054767 | 0.0054767 | 0.0054767 | 0.0 | 2.81 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.10 Other | | 0.01606 | | | 8.23 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: 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 = 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 : 49363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49363 -515.95085 -515.95085 52.877331 -13.739049 81.100637 91.270405 -515.95085 0 49400 -515.95087 -515.95087 2.648691 2.7457582 3.9625425 1.2377725 -515.95087 0 49500 -515.95087 -515.95087 -0.10286383 -0.019540283 -0.18004899 -0.10900223 -515.95087 0 49600 -515.95087 -515.95087 -0.00063803536 -0.002398232 -0.0023186432 0.0028027691 -515.95087 0 49700 -515.95087 -515.95087 7.1727521e-07 -3.7495629e-06 6.2205837e-08 5.8391827e-06 -515.95087 0 49746 -515.95087 -515.95087 -2.198211e-06 -1.3340986e-06 1.3807582e-06 -6.6412926e-06 -515.95087 0 Loop time of 0.325059 on 1 procs for 383 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 = -515.950846348 -515.950873027 -515.950873027 Force two-norm initial, final = 0.0999007 5.9002e-09 Force max component initial, final = 0.0722186 5.25502e-09 Final line search alpha, max atom move = 1 5.25502e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28317 | 0.28317 | 0.28317 | 0.0 | 87.11 Neigh | 0.0053906 | 0.0053906 | 0.0053906 | 0.0 | 1.66 Comm | 0.0092216 | 0.0092216 | 0.0092216 | 0.0 | 2.84 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.10 Other | | 0.0269 | | | 8.28 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: 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 : 49746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49746 -515.94328 -515.94328 56.68694 -5.6765887 80.493794 95.243615 -515.94328 0 49800 -515.9433 -515.9433 -4.166131 -8.8601575 -5.5070644 1.8688289 -515.9433 0 49872 -515.94331 -515.94331 0.0014353626 -0.065956969 0.072323553 -0.002060496 -515.94331 0 Loop time of 0.126046 on 1 procs for 126 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 = -515.943276325 -515.943305677 -515.943305677 Force two-norm initial, final = 0.101683 9.17437e-05 Force max component initial, final = 0.0753648 5.72293e-05 Final line search alpha, max atom move = 1 5.72293e-05 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10426 | 0.10426 | 0.10426 | 0.0 | 82.71 Neigh | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 5.55 Comm | 0.0039337 | 0.0039337 | 0.0039337 | 0.0 | 3.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.09 Other | | 0.01073 | | | 8.51 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 = 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 : 49872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49872 -515.93559 -515.93559 60.414051 2.6955026 79.857858 98.688792 -515.93559 0 49900 -515.93562 -515.93562 1.6840042 4.6904843 0.37674283 -0.01521458 -515.93562 0 50000 -515.93562 -515.93562 -0.12329124 0.32222186 0.36203056 -1.0541262 -515.93562 0 50056 -515.93562 -515.93562 -0.020180326 -0.019210948 -0.0092911106 -0.03203892 -515.93562 0 Loop time of 0.190152 on 1 procs for 184 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 = -515.935592467 -515.935624477 -515.935624477 Force two-norm initial, final = 0.103586 3.62101e-05 Force max component initial, final = 0.0780936 2.5353e-05 Final line search alpha, max atom move = 1 2.5353e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16063 | 0.16063 | 0.16063 | 0.0 | 84.48 Neigh | 0.0060844 | 0.0060844 | 0.0060844 | 0.0 | 3.20 Comm | 0.0058098 | 0.0058098 | 0.0058098 | 0.0 | 3.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.11 Other | | 0.01738 | | | 9.14 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: 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 : 50056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50056 -515.92785 -515.92785 63.960065 11.443651 78.920639 101.5159 -515.92785 0 50100 -515.92789 -515.92789 3.7299887 -1.1130297 8.3079645 3.9950315 -515.92789 0 50200 -515.92789 -515.92789 0.19961059 0.59896731 -0.081807361 0.081671836 -515.92789 0 50300 -515.92789 -515.92789 0.0021758972 0.0043047538 -0.00032801018 0.002550948 -515.92789 0 50400 -515.92789 -515.92789 0.00019500328 0.00027794058 0.0001669307 0.00014013856 -515.92789 0 50449 -515.92789 -515.92789 5.2316972e-06 6.8857407e-05 0.000183816 -0.00023697832 -515.92789 0 Loop time of 0.3431 on 1 procs for 393 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 = -515.927854782 -515.927889336 -515.927889336 Force two-norm initial, final = 0.105445 2.94942e-07 Force max component initial, final = 0.0803337 1.87533e-07 Final line search alpha, max atom move = 1 1.87533e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29783 | 0.29783 | 0.29783 | 0.0 | 86.81 Neigh | 0.0059192 | 0.0059192 | 0.0059192 | 0.0 | 1.73 Comm | 0.0098557 | 0.0098557 | 0.0098557 | 0.0 | 2.87 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.09 Other | | 0.02911 | | | 8.49 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: 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 = 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 : 50449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50449 -515.92012 -515.92012 67.362801 20.318793 77.942191 103.82742 -515.92012 0 50500 -515.92016 -515.92016 -2.6594049 -4.2922597 -4.950655 1.2646998 -515.92016 0 50600 -515.92016 -515.92016 0.0042920269 0.0015989969 -0.0070038712 0.018280955 -515.92016 0 50630 -515.92016 -515.92016 -0.0012082368 0.00016142053 -0.0015448953 -0.0022412355 -515.92016 0 Loop time of 0.159562 on 1 procs for 181 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92012314 -515.920160026 -515.920160026 Force two-norm initial, final = 0.10743 6.20094e-06 Force max component initial, final = 0.0821662 1.77368e-06 Final line search alpha, max atom move = 1 1.77368e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13652 | 0.13652 | 0.13652 | 0.0 | 85.56 Neigh | 0.0047107 | 0.0047107 | 0.0047107 | 0.0 | 2.95 Comm | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 2.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.10 Other | | 0.0134 | | | 8.40 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 = 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 : 50630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50630 -515.91246 -515.91246 70.48339 29.140063 76.80266 105.50745 -515.91246 0 50700 -515.91249 -515.91249 -4.9958975 -3.8627452 -11.255375 0.13042749 -515.91249 0 50800 -515.9125 -515.9125 -0.30151109 -0.44083497 -0.53208123 0.068382918 -515.9125 0 50900 -515.9125 -515.9125 -0.025479812 -0.081604567 -0.026472237 0.031637367 -515.9125 0 51000 -515.9125 -515.9125 -0.03024041 -0.030006259 -0.022195209 -0.038519761 -515.9125 0 51010 -515.9125 -515.9125 -0.00010014679 0.00090995074 0.002394457 -0.0036048481 -515.9125 0 Loop time of 0.325112 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912456404 -515.912495493 -515.912495493 Force two-norm initial, final = 0.109383 3.99425e-06 Force max component initial, final = 0.0834993 2.85295e-06 Final line search alpha, max atom move = 1 2.85295e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28432 | 0.28432 | 0.28432 | 0.0 | 87.45 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 1.19 Comm | 0.0092275 | 0.0092275 | 0.0092275 | 0.0 | 2.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.10 Other | | 0.02726 | | | 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: 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 = 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 : 51010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51010 -515.90491 -515.90491 73.254515 37.68914 75.502053 106.57235 -515.90491 0 51100 -515.90495 -515.90495 1.8824988 2.5978829 -0.25610581 3.3057193 -515.90495 0 51200 -515.90495 -515.90495 0.073728868 0.050227467 0.13207896 0.038880174 -515.90495 0 51258 -515.90495 -515.90495 0.0022738099 0.0047724144 -0.00016345571 0.002212471 -515.90495 0 Loop time of 0.206344 on 1 procs for 248 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 = -515.904911973 -515.904953 -515.904953 Force two-norm initial, final = 0.111238 4.17873e-06 Force max component initial, final = 0.084346 3.77725e-06 Final line search alpha, max atom move = 1 3.77725e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18076 | 0.18076 | 0.18076 | 0.0 | 87.60 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 1.13 Comm | 0.0058699 | 0.0058699 | 0.0058699 | 0.0 | 2.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.10 Other | | 0.01715 | | | 8.31 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: 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 = 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 : 51258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51258 -515.89754 -515.89754 75.55349 45.660766 74.009284 106.99042 -515.89754 0 51300 -515.89759 -515.89759 -7.2596101 -4.1815723 -10.05883 -7.5384281 -515.89759 0 51400 -515.89759 -515.89759 -0.0022623691 0.028074011 -0.051075106 0.016213988 -515.89759 0 51499 -515.89759 -515.89759 3.5025697e-05 5.4787143e-05 9.3675606e-05 -4.3385657e-05 -515.89759 0 Loop time of 0.223618 on 1 procs for 241 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897544397 -515.897586876 -515.897586876 Force two-norm initial, final = 0.112839 1.96086e-07 Force max component initial, final = 0.084681 7.41457e-08 Final line search alpha, max atom move = 1 7.41457e-08 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19314 | 0.19314 | 0.19314 | 0.0 | 86.37 Neigh | 0.0039637 | 0.0039637 | 0.0039637 | 0.0 | 1.77 Comm | 0.0065343 | 0.0065343 | 0.0065343 | 0.0 | 2.92 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.10 Other | | 0.01973 | | | 8.82 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 = 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 : 51499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51499 -515.8904 -515.8904 77.652056 53.087445 72.760411 107.10831 -515.8904 0 51500 -515.89041 -515.89041 -11.470935 -23.706012 -13.562071 2.8552777 -515.89041 0 51600 -515.89045 -515.89045 0.40522564 -1.3858566 1.4735405 1.127993 -515.89045 0 51700 -515.89045 -515.89045 0.0012572252 0.0037977617 -0.00044289444 0.00041680831 -515.89045 0 51800 -515.89045 -515.89045 9.2165214e-05 0.00029386503 -0.00037163683 0.00035426744 -515.89045 0 51840 -515.89045 -515.89045 0.002366072 -0.00015537635 0.0028573388 0.0043962534 -515.89045 0 Loop time of 0.31072 on 1 procs for 341 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 = -515.890403608 -515.890447 -515.890447 Force two-norm initial, final = 0.114505 4.17987e-06 Force max component initial, final = 0.0847786 3.4798e-06 Final line search alpha, max atom move = 1 3.4798e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26592 | 0.26592 | 0.26592 | 0.0 | 85.58 Neigh | 0.0086169 | 0.0086169 | 0.0086169 | 0.0 | 2.77 Comm | 0.009388 | 0.009388 | 0.009388 | 0.0 | 3.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.09 Other | | 0.02644 | | | 8.51 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 = 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 : 51840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51840 -515.88353 -515.88353 78.877322 59.028488 71.221208 106.38227 -515.88353 0 51900 -515.88358 -515.88358 -0.019817822 0.57432766 -2.9939572 2.3601761 -515.88358 0 52000 -515.88358 -515.88358 0.018236344 0.023120406 0.019467726 0.012120899 -515.88358 0 52100 -515.88358 -515.88358 0.00010950687 -0.00020152473 -0.0004851579 0.0010152032 -515.88358 0 52111 -515.88358 -515.88358 -0.00087611065 -0.0023286566 -0.0030049857 0.0027053103 -515.88358 0 Loop time of 0.236485 on 1 procs for 271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883533858 -515.883577596 -515.883577596 Force two-norm initial, final = 0.115325 4.08172e-06 Force max component initial, final = 0.0842083 2.37875e-06 Final line search alpha, max atom move = 1 2.37875e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20329 | 0.20329 | 0.20329 | 0.0 | 85.96 Neigh | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 2.68 Comm | 0.0069869 | 0.0069869 | 0.0069869 | 0.0 | 2.95 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.09 Other | | 0.0196 | | | 8.29 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 = 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 : 52111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52111 -515.87697 -515.87697 79.056929 62.999497 69.412343 104.75895 -515.87697 0 52200 -515.87701 -515.87701 3.4207753 2.6090642 0.088818188 7.5644436 -515.87701 0 52300 -515.87701 -515.87701 3.18069 3.6360547 1.7203076 4.1857076 -515.87701 0 52400 -515.87702 -515.87702 0.43484747 0.37825453 -0.37036191 1.2966498 -515.87702 0 52500 -515.87702 -515.87702 -0.012758332 -0.059302332 0.071697166 -0.050669831 -515.87702 0 52600 -515.87702 -515.87702 0.00020331349 -0.00021621825 0.00082155653 4.6021733e-06 -515.87702 0 52602 -515.87702 -515.87702 4.4322162e-05 -0.00057032969 -0.00018349229 0.00088678846 -515.87702 0 Loop time of 0.423119 on 1 procs for 491 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876972097 -515.87701547 -515.87701547 Force two-norm initial, final = 0.114992 8.83516e-07 Force max component initial, final = 0.0829277 7.02002e-07 Final line search alpha, max atom move = 1 7.02002e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36918 | 0.36918 | 0.36918 | 0.0 | 87.25 Neigh | 0.0054865 | 0.0054865 | 0.0054865 | 0.0 | 1.30 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 2.85 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03591 | | | 8.49 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 = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52602 -515.87075 -515.87075 77.969967 64.437012 67.325218 102.14767 -515.87075 0 52700 -515.87079 -515.87079 0.00097991695 0.090039857 -0.05119538 -0.035904726 -515.87079 0 52800 -515.87079 -515.87079 0.013492931 0.011123261 0.01546568 0.013889853 -515.87079 0 52878 -515.87079 -515.87079 5.3983988e-05 0.00024084197 0.00019326133 -0.00027215133 -515.87079 0 Loop time of 0.231785 on 1 procs for 276 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870745943 -515.8707881 -515.8707881 Force two-norm initial, final = 0.113135 3.91726e-07 Force max component initial, final = 0.0808649 2.15453e-07 Final line search alpha, max atom move = 1 2.15453e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20094 | 0.20094 | 0.20094 | 0.0 | 86.69 Neigh | 0.0047116 | 0.0047116 | 0.0047116 | 0.0 | 2.03 Comm | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 2.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.09 Other | | 0.01919 | | | 8.28 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 = 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 : 52878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52878 -515.86487 -515.86487 75.315567 62.699856 64.858421 98.388423 -515.86487 0 52900 -515.86491 -515.86491 -4.1716621 1.9757267 -10.905355 -3.5853583 -515.86491 0 53000 -515.86491 -515.86491 0.14232923 0.21815452 0.057036511 0.15179665 -515.86491 0 53100 -515.86491 -515.86491 1.0372101e-05 -4.8299879e-05 -1.7660061e-05 9.7076243e-05 -515.86491 0 53200 -515.86491 -515.86491 3.1054804e-06 -1.3557514e-06 7.6516155e-06 3.020577e-06 -515.86491 0 53244 -515.86491 -515.86491 3.0032061e-07 1.7933302e-06 -1.710139e-06 8.177707e-07 -515.86491 0 Loop time of 0.31324 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 = -515.864871799 -515.864911904 -515.864911904 Force two-norm initial, final = 0.109302 2.07444e-09 Force max component initial, final = 0.077893 1.4198e-09 Final line search alpha, max atom move = 1 1.4198e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26944 | 0.26944 | 0.26944 | 0.0 | 86.02 Neigh | 0.00842 | 0.00842 | 0.00842 | 0.0 | 2.69 Comm | 0.0091774 | 0.0091774 | 0.0091774 | 0.0 | 2.93 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.09 Other | | 0.02583 | | | 8.25 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 = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53244 -515.85935 -515.85935 70.86216 57.262433 61.96123 93.362817 -515.85935 0 53300 -515.85939 -515.85939 -3.9440219 -9.8472001 -1.3394956 -0.64537014 -515.85939 0 53400 -515.85939 -515.85939 -0.0047560445 0.12631927 -0.11266951 -0.027917898 -515.85939 0 53500 -515.85939 -515.85939 0.030498901 -0.035311099 0.062441872 0.064365931 -515.85939 0 53507 -515.85939 -515.85939 -0.047977263 -0.007249923 -0.12330435 -0.013377521 -515.85939 0 Loop time of 0.227956 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 = -515.859353535 -515.859390662 -515.859390662 Force two-norm initial, final = 0.1032 0.000111539 Force max component initial, final = 0.073918 9.76281e-05 Final line search alpha, max atom move = 1 9.76281e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19442 | 0.19442 | 0.19442 | 0.0 | 85.29 Neigh | 0.0078578 | 0.0078578 | 0.0078578 | 0.0 | 3.45 Comm | 0.0067759 | 0.0067759 | 0.0067759 | 0.0 | 2.97 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.09 Other | | 0.01865 | | | 8.18 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 = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53507 -515.85418 -515.85418 64.500646 47.894649 58.539979 87.067309 -515.85418 0 53600 -515.85421 -515.85421 0.52360482 0.45109535 0.41582267 0.70389644 -515.85421 0 53700 -515.85421 -515.85421 0.00055452913 -0.0003013993 0.00071213089 0.0012528558 -515.85421 0 53721 -515.85421 -515.85421 -0.0096580434 -0.0028162167 -0.020698526 -0.0054593871 -515.85421 0 Loop time of 0.182863 on 1 procs for 214 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 = -515.854181237 -515.854214631 -515.854214631 Force two-norm initial, final = 0.094834 1.71398e-05 Force max component initial, final = 0.0689369 1.63891e-05 Final line search alpha, max atom move = 1 1.63891e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15599 | 0.15599 | 0.15599 | 0.0 | 85.31 Neigh | 0.0063474 | 0.0063474 | 0.0063474 | 0.0 | 3.47 Comm | 0.0053709 | 0.0053709 | 0.0053709 | 0.0 | 2.94 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.09 Other | | 0.01495 | | | 8.17 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: 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 = 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 : 53721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53721 -515.84933 -515.84933 56.443889 34.739389 54.969646 79.622632 -515.84933 0 53800 -515.84936 -515.84936 0.62493669 0.92056017 0.33516335 0.61908656 -515.84936 0 53900 -515.84936 -515.84936 -0.027819665 -0.0021527985 0.0014535497 -0.082759748 -515.84936 0 53914 -515.84936 -515.84936 0.019768291 0.022655242 0.0079814756 0.028668156 -515.84936 0 Loop time of 0.188668 on 1 procs for 193 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.8493319 -515.84936088 -515.84936088 Force two-norm initial, final = 0.0848627 3.72832e-05 Force max component initial, final = 0.0630452 2.26997e-05 Final line search alpha, max atom move = 1 2.26997e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16333 | 0.16333 | 0.16333 | 0.0 | 86.57 Neigh | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 1.26 Comm | 0.0055513 | 0.0055513 | 0.0055513 | 0.0 | 2.94 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.11 Other | | 0.01717 | | | 9.10 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 = 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 : 53914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53914 -515.84477 -515.84477 46.928068 18.505262 51.028971 71.249971 -515.84477 0 54000 -515.8448 -515.8448 0.74220827 0.65809054 0.74453985 0.82399441 -515.8448 0 54100 -515.8448 -515.8448 0.00014093749 -0.0012116982 0.0024342568 -0.00079974608 -515.8448 0 54123 -515.8448 -515.8448 -2.0969817e-06 -0.00082301117 0.00058116612 0.00023555411 -515.8448 0 Loop time of 0.195092 on 1 procs for 209 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 = -515.844770852 -515.8447953 -515.8447953 Force two-norm initial, final = 0.0743111 1.19941e-06 Force max component initial, final = 0.0564179 6.51704e-07 Final line search alpha, max atom move = 1 6.51704e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16944 | 0.16944 | 0.16944 | 0.0 | 86.85 Neigh | 0.0026693 | 0.0026693 | 0.0026693 | 0.0 | 1.37 Comm | 0.0056648 | 0.0056648 | 0.0056648 | 0.0 | 2.90 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.10 Other | | 0.01708 | | | 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: 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 : 54123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54123 -515.84046 -515.84046 36.587658 0.5580488 46.902373 62.302552 -515.84046 0 54200 -515.84048 -515.84048 -3.2467364 -3.4744599 -0.64335743 -5.6223919 -515.84048 0 54300 -515.84048 -515.84048 0.27584506 0.90433869 -0.04680137 -0.03000213 -515.84048 0 54400 -515.84048 -515.84048 0.13501496 -0.26766744 0.33318313 0.33952921 -515.84048 0 54500 -515.84048 -515.84048 0.0051185281 0.0071758881 0.014972079 -0.0067923827 -515.84048 0 54600 -515.84048 -515.84048 -0.0022849352 -0.0021988989 -0.00064016103 -0.0040157456 -515.84048 0 54623 -515.84048 -515.84048 5.6247721e-05 -0.00011948264 0.00015107262 0.00013715319 -515.84048 0 Loop time of 0.413943 on 1 procs for 500 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 = -515.840456499 -515.84047662 -515.84047662 Force two-norm initial, final = 0.064994 3.00236e-07 Force max component initial, final = 0.0493347 1.1963e-07 Final line search alpha, max atom move = 1 1.1963e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 88.11 Neigh | 0.0030663 | 0.0030663 | 0.0030663 | 0.0 | 0.74 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 2.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.03412 | | | 8.24 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 : 54623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54623 -515.83635 -515.83635 26.456069 -16.941792 42.836188 53.473813 -515.83635 0 54700 -515.83636 -515.83636 0.66440509 0.65595502 -2.6664093 4.0036695 -515.83636 0 54800 -515.83636 -515.83636 0.14066035 1.1009505 -0.56558509 -0.11338433 -515.83636 0 54900 -515.83636 -515.83636 0.025426026 -0.015106437 0.090270854 0.0011136618 -515.83636 0 55000 -515.83636 -515.83636 -0.0078254901 -0.0074694697 -0.0085914172 -0.0074155832 -515.83636 0 55100 -515.83636 -515.83636 -5.7233456e-05 -0.00014086929 -5.1846959e-05 2.1015879e-05 -515.83636 0 55158 -515.83636 -515.83636 -1.363805e-05 -6.1913401e-06 -2.0981498e-05 -1.3741311e-05 -515.83636 0 Loop time of 0.441085 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 = -515.836345863 -515.836362325 -515.836362325 Force two-norm initial, final = 0.058848 2.04908e-08 Force max component initial, final = 0.0423447 1.66149e-08 Final line search alpha, max atom move = 1 1.66149e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38954 | 0.38954 | 0.38954 | 0.0 | 88.31 Neigh | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.53 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03644 | | | 8.26 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 : 55158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55158 -515.8324 -515.8324 17.40591 -31.816116 38.827845 45.206001 -515.8324 0 55200 -515.83242 -515.83242 0.50852066 0.60999724 -1.1469274 2.0624922 -515.83242 0 55300 -515.83242 -515.83242 0.55697936 0.45859282 -0.15064243 1.3629877 -515.83242 0 55400 -515.83242 -515.83242 0.27793591 0.24082445 0.43567241 0.15731086 -515.83242 0 55420 -515.83242 -515.83242 0.046414054 -0.049437116 0.053256017 0.13542326 -515.83242 0 Loop time of 0.227211 on 1 procs for 262 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832401959 -515.832415592 -515.832415592 Force two-norm initial, final = 0.0560758 0.000127819 Force max component initial, final = 0.0357983 0.00010724 Final line search alpha, max atom move = 1 0.00010724 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19833 | 0.19833 | 0.19833 | 0.0 | 87.29 Neigh | 0.0031328 | 0.0031328 | 0.0031328 | 0.0 | 1.38 Comm | 0.0064454 | 0.0064454 | 0.0064454 | 0.0 | 2.84 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.09 Other | | 0.01902 | | | 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: 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 : 55420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55420 -515.8286 -515.8286 10.801428 -41.725936 35.537607 38.592613 -515.8286 0 55500 -515.82861 -515.82861 0.35251991 0.37287484 0.57462576 0.11005913 -515.82861 0 55600 -515.82861 -515.82861 0.097500346 -0.21730002 0.15533806 0.35446299 -515.82861 0 55700 -515.82861 -515.82861 0.12977633 0.12174372 0.11405734 0.15352793 -515.82861 0 55800 -515.82861 -515.82861 -0.059123533 0.056265794 -0.080242003 -0.15339439 -515.82861 0 55832 -515.82861 -515.82861 -0.0010112392 -0.0025130584 0.0021020028 -0.0026226621 -515.82861 0 Loop time of 0.339704 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 = -515.82859997 -515.828611612 -515.828611612 Force two-norm initial, final = 0.0553224 4.63235e-06 Force max component initial, final = 0.0330429 2.07688e-06 Final line search alpha, max atom move = 1 2.07688e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30025 | 0.30025 | 0.30025 | 0.0 | 88.38 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.46 Comm | 0.0094178 | 0.0094178 | 0.0094178 | 0.0 | 2.77 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.11 Other | | 0.02804 | | | 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: 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 : 55832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55832 -515.82493 -515.82493 6.6084287 -46.071486 32.669704 33.227068 -515.82493 0 55900 -515.82494 -515.82494 0.2750247 -0.060820024 0.81225976 0.073634362 -515.82494 0 56000 -515.82494 -515.82494 0.56264911 0.44450987 0.018464711 1.2249728 -515.82494 0 56100 -515.82494 -515.82494 0.38820811 0.2722428 0.17160315 0.72077836 -515.82494 0 56200 -515.82494 -515.82494 -0.32632835 -0.32302219 -0.39248058 -0.26348229 -515.82494 0 56278 -515.82494 -515.82494 0.0019857818 0.002072463 0.0018631856 0.0020216969 -515.82494 0 Loop time of 0.36795 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824930541 -515.824940938 -515.824940938 Force two-norm initial, final = 0.0539387 2.98029e-06 Force max component initial, final = 0.0364845 1.64125e-06 Final line search alpha, max atom move = 1 1.64125e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3253 | 0.3253 | 0.3253 | 0.0 | 88.41 Neigh | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.43 Comm | 0.010234 | 0.010234 | 0.010234 | 0.0 | 2.78 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.10 Other | | 0.03041 | | | 8.26 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 : 56278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56278 -515.8214 -515.8214 4.3364845 -46.256738 30.14043 29.125762 -515.8214 0 56300 -515.82141 -515.82141 -1.0345249 -4.1645369 7.0477831 -5.9868208 -515.82141 0 56400 -515.82141 -515.82141 0.10931675 -0.099871682 0.38288179 0.044940161 -515.82141 0 56500 -515.82141 -515.82141 0.0056999048 0.019989147 -0.010888814 0.0079993807 -515.82141 0 56526 -515.82141 -515.82141 0.093810167 0.094083228 0.13345708 0.053890197 -515.82141 0 Loop time of 0.212874 on 1 procs for 248 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821398419 -515.821407955 -515.821407955 Force two-norm initial, final = 0.0514106 0.000137528 Force max component initial, final = 0.0366315 0.000105686 Final line search alpha, max atom move = 1 0.000105686 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18721 | 0.18721 | 0.18721 | 0.0 | 87.95 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.74 Comm | 0.0059686 | 0.0059686 | 0.0059686 | 0.0 | 2.80 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.10 Other | | 0.01785 | | | 8.39 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: 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 : 56526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56526 -515.81802 -515.81802 3.3455557 -44.006426 28.123543 25.91955 -515.81802 0 56600 -515.81803 -515.81803 0.72409432 1.4627987 -0.0044836833 0.71396792 -515.81803 0 56700 -515.81803 -515.81803 0.068805286 0.094166102 0.049873243 0.062376513 -515.81803 0 56800 -515.81803 -515.81803 0.002328568 0.00083082347 0.0050238791 0.0011310013 -515.81803 0 56900 -515.81803 -515.81803 -2.3776546e-05 -8.5069964e-05 -1.8103869e-05 3.1844194e-05 -515.81803 0 56970 -515.81803 -515.81803 -4.9594529e-06 -5.9952335e-06 -4.2794678e-06 -4.6036574e-06 -515.81803 0 Loop time of 0.379714 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818016357 -515.818025211 -515.818025211 Force two-norm initial, final = 0.0481543 6.91093e-09 Force max component initial, final = 0.0348497 4.74787e-09 Final line search alpha, max atom move = 1 4.74787e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33506 | 0.33506 | 0.33506 | 0.0 | 88.24 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.41 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 2.80 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.10 Other | | 0.03205 | | | 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: 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 : 56970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56970 -515.8148 -515.8148 2.4733861 -41.332727 25.885708 22.867177 -515.8148 0 57000 -515.81481 -515.81481 -0.91767948 -0.72659296 -0.70036199 -1.3260835 -515.81481 0 57100 -515.81481 -515.81481 -0.0427991 -0.11547393 0.058516251 -0.071439625 -515.81481 0 57200 -515.81481 -515.81481 -0.074076291 -0.015656907 -0.21086021 0.0042882456 -515.81481 0 57300 -515.81481 -515.81481 -0.0035218367 -0.0041100521 0.001738178 -0.0081936358 -515.81481 0 57400 -515.81481 -515.81481 1.188877e-05 -8.4665142e-06 7.5979424e-06 3.6534881e-05 -515.81481 0 57500 -515.81481 -515.81481 1.2795024e-08 -2.1699402e-08 7.6559332e-08 -1.6474857e-08 -515.81481 0 57541 -515.81481 -515.81481 -1.823464e-08 -1.9313378e-08 -3.7151557e-08 1.761016e-09 -515.81481 0 Loop time of 0.479308 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 = -515.814799302 -515.814807602 -515.814807602 Force two-norm initial, final = 0.0446733 3.83608e-11 Force max component initial, final = 0.0327325 2.94211e-11 Final line search alpha, max atom move = 1 2.94211e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42437 | 0.42437 | 0.42437 | 0.0 | 88.54 Neigh | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.16 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.10 Other | | 0.04033 | | | 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: 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 : 57541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57541 -515.81176 -515.81176 1.7864944 -38.43735 23.782623 20.01421 -515.81176 0 57600 -515.81177 -515.81177 1.0376997 1.3029729 1.5553972 0.25472908 -515.81177 0 57700 -515.81177 -515.81177 0.099391502 -0.33918604 0.25667404 0.38068651 -515.81177 0 57800 -515.81177 -515.81177 0.0098573548 -0.013171716 0.0062496561 0.036494124 -515.81177 0 57900 -515.81177 -515.81177 0.011553947 0.014427462 0.0087889903 0.011445389 -515.81177 0 57943 -515.81177 -515.81177 -0.00057550696 0.0027925774 0.0017565982 -0.0062756965 -515.81177 0 Loop time of 0.344322 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811761725 -515.811769511 -515.811769511 Force two-norm initial, final = 0.0412112 5.75186e-06 Force max component initial, final = 0.0304397 4.96987e-06 Final line search alpha, max atom move = 1 4.96987e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30344 | 0.30344 | 0.30344 | 0.0 | 88.13 Neigh | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.46 Comm | 0.0096095 | 0.0096095 | 0.0096095 | 0.0 | 2.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.09 Other | | 0.02931 | | | 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: 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 = 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 : 57943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57943 -515.80892 -515.80892 1.1721411 -35.460598 21.68013 17.296891 -515.80892 0 58000 -515.80892 -515.80892 0.07588834 0.10285211 0.063312516 0.061500395 -515.80892 0 58087 -515.80892 -515.80892 -0.012779156 -0.028597327 -0.019048411 0.0093082712 -515.80892 0 Loop time of 0.137332 on 1 procs for 144 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80891689 -515.808924219 -515.808924219 Force two-norm initial, final = 0.0377799 5.59483e-05 Force max component initial, final = 0.0280824 2.26475e-05 Final line search alpha, max atom move = 1 2.26475e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11937 | 0.11937 | 0.11937 | 0.0 | 86.92 Neigh | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 1.13 Comm | 0.0039613 | 0.0039613 | 0.0039613 | 0.0 | 2.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.10 Other | | 0.01229 | | | 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: 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 = 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 : 58087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58087 -515.80628 -515.80628 0.61850164 -32.44578 19.554622 14.746663 -515.80628 0 58100 -515.80628 -515.80628 -11.169328 -14.141029 -12.920634 -6.4463219 -515.80628 0 58200 -515.80628 -515.80628 -0.044671967 -0.049508179 -0.12149738 0.036989661 -515.80628 0 58271 -515.80628 -515.80628 0.071843093 0.05323537 0.1062473 0.056046615 -515.80628 0 Loop time of 0.156307 on 1 procs for 184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806276947 -515.806283873 -515.806283873 Force two-norm initial, final = 0.0344119 0.000104492 Force max component initial, final = 0.0256949 8.41403e-05 Final line search alpha, max atom move = 1 8.41403e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13853 | 0.13853 | 0.13853 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042944 | 0.0042944 | 0.0042944 | 0.0 | 2.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.10 Other | | 0.01328 | | | 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: 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 = 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 : 58271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58271 -515.80385 -515.80385 0.2320126 -29.251029 17.575112 12.371955 -515.80385 0 58300 -515.80386 -515.80386 0.68613445 1.4338203 1.3535232 -0.72894015 -515.80386 0 58400 -515.80386 -515.80386 0.96819879 0.75700786 1.2888676 0.85872093 -515.80386 0 58500 -515.80386 -515.80386 0.48212503 0.42092353 0.63633216 0.3891194 -515.80386 0 58600 -515.80386 -515.80386 0.032734024 0.058039091 0.052321059 -0.012158078 -515.80386 0 58700 -515.80386 -515.80386 0.0006447082 -0.00035669115 0.00089328916 0.0013975266 -515.80386 0 58744 -515.80386 -515.80386 -0.0004779766 -0.0023616805 -0.0013884031 0.0023161538 -515.80386 0 Loop time of 0.396748 on 1 procs for 473 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 = -515.803852904 -515.803859484 -515.803859484 Force two-norm initial, final = 0.0310773 2.87981e-06 Force max component initial, final = 0.0231649 1.87032e-06 Final line search alpha, max atom move = 1 1.87032e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35128 | 0.35128 | 0.35128 | 0.0 | 88.54 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.20 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 2.82 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.09 Other | | 0.03306 | | | 8.33 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 = 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 : 58744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58744 -515.80165 -515.80165 -0.1646018 -26.054808 15.445562 10.11544 -515.80165 0 58800 -515.80166 -515.80166 0.053207656 0.56473561 -0.50979951 0.10468686 -515.80166 0 58900 -515.80166 -515.80166 -0.0027301229 -0.00131203 -0.037711903 0.030833564 -515.80166 0 58942 -515.80166 -515.80166 0.0011031918 -0.0052965691 0.0091834152 -0.00057727072 -515.80166 0 Loop time of 0.178719 on 1 procs for 198 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 = -515.801654643 -515.801660923 -515.801660923 Force two-norm initial, final = 0.0277825 2.06564e-05 Force max component initial, final = 0.0206338 7.27264e-06 Final line search alpha, max atom move = 1 7.27264e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15564 | 0.15564 | 0.15564 | 0.0 | 87.09 Neigh | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 1.32 Comm | 0.0050814 | 0.0050814 | 0.0050814 | 0.0 | 2.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.10 Other | | 0.01543 | | | 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 = 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 : 58942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58942 -515.79969 -515.79969 -0.52495929 -22.851621 13.32954 7.9472029 -515.79969 0 59000 -515.7997 -515.7997 0.092123155 -0.0075332548 -0.97721066 1.2611134 -515.7997 0 59100 -515.7997 -515.7997 0.03055338 -0.091241805 -0.10652732 0.28942927 -515.7997 0 59200 -515.7997 -515.7997 -0.099281877 -0.17535245 -0.08640037 -0.036092813 -515.7997 0 59300 -515.7997 -515.7997 0.00090590602 0.064936909 -0.10593103 0.043711836 -515.7997 0 59370 -515.7997 -515.7997 8.1598971e-05 0.00028805289 0.00013069577 -0.00017395175 -515.7997 0 Loop time of 0.387997 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799690907 -515.799696937 -515.799696937 Force two-norm initial, final = 0.0245889 4.84099e-07 Force max component initial, final = 0.018097 2.28122e-07 Final line search alpha, max atom move = 1 2.28122e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33948 | 0.33948 | 0.33948 | 0.0 | 87.50 Neigh | 0.0031114 | 0.0031114 | 0.0031114 | 0.0 | 0.80 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 2.84 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.10 Other | | 0.03395 | | | 8.75 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 = 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 : 59370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59370 -515.79797 -515.79797 -0.8279177 -19.59062 11.196758 5.9101095 -515.79797 0 59400 -515.79797 -515.79797 1.6132569 3.4534895 4.7931183 -3.4068372 -515.79797 0 59500 -515.79798 -515.79798 -0.088185848 0.066985267 0.15543532 -0.48697814 -515.79798 0 59600 -515.79798 -515.79798 -0.20036257 -0.080524889 0.066339864 -0.5869027 -515.79798 0 59700 -515.79798 -515.79798 -0.089933605 -0.062484503 -0.044569242 -0.16274707 -515.79798 0 59800 -515.79798 -515.79798 -0.00072919384 -0.0019681951 -0.0021119374 0.001892551 -515.79798 0 59836 -515.79798 -515.79798 -3.4368817e-05 -1.4963127e-05 -1.1272098e-05 -7.6871227e-05 -515.79798 0 Loop time of 0.391099 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79796931 -515.79797515 -515.79797515 Force two-norm initial, final = 0.0214984 9.89463e-08 Force max component initial, final = 0.0155145 6.0877e-08 Final line search alpha, max atom move = 1 6.0877e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34411 | 0.34411 | 0.34411 | 0.0 | 87.99 Neigh | 0.0030968 | 0.0030968 | 0.0030968 | 0.0 | 0.79 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 2.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.09 Other | | 0.03255 | | | 8.32 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: 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 = 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 : 59836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59836 -515.7965 -515.7965 -1.0747213 -16.291983 9.076224 3.9915954 -515.7965 0 59900 -515.7965 -515.7965 1.6090052 1.8553527 2.0717521 0.89991079 -515.7965 0 60000 -515.7965 -515.7965 -0.098944509 -0.48292346 -0.14235908 0.32844902 -515.7965 0 60100 -515.7965 -515.7965 -0.18195057 0.084827256 -0.15177 -0.47890895 -515.7965 0 60200 -515.7965 -515.7965 0.0074079926 -0.1548622 -0.058782006 0.23586819 -515.7965 0 60300 -515.7965 -515.7965 8.0134047e-06 0.00014468218 -0.00018192264 6.1280674e-05 -515.7965 0 60321 -515.7965 -515.7965 -0.0059627375 -0.0059365446 -0.0062684658 -0.0056832021 -515.7965 0 Loop time of 0.41759 on 1 procs for 485 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 = -515.79649638 -515.796502073 -515.796502073 Force two-norm initial, final = 0.0185704 8.2062e-06 Force max component initial, final = 0.0129022 4.96421e-06 Final line search alpha, max atom move = 1 4.96421e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36706 | 0.36706 | 0.36706 | 0.0 | 87.90 Neigh | 0.0031061 | 0.0031061 | 0.0031061 | 0.0 | 0.74 Comm | 0.011676 | 0.011676 | 0.011676 | 0.0 | 2.80 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.09 Other | | 0.03528 | | | 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: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 60321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60321 -515.79528 -515.79528 -1.2748443 -12.960445 6.9540198 2.181892 -515.79528 0 60400 -515.79528 -515.79528 -0.098195989 -0.47833167 -0.25409124 0.43783494 -515.79528 0 60500 -515.79528 -515.79528 -0.32388933 -0.50474841 -0.47188557 0.0049659972 -515.79528 0 60600 -515.79528 -515.79528 -0.046569622 -0.061441794 -0.055483486 -0.022783585 -515.79528 0 60655 -515.79528 -515.79528 0.007540854 0.0055482272 -0.0020823699 0.019156705 -515.79528 0 Loop time of 0.278463 on 1 procs for 334 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 = -515.795277513 -515.795283107 -515.795283107 Force two-norm initial, final = 0.0158813 1.78271e-05 Force max component initial, final = 0.0102639 1.51709e-05 Final line search alpha, max atom move = 1 1.51709e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24545 | 0.24545 | 0.24545 | 0.0 | 88.14 Neigh | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.55 Comm | 0.0078647 | 0.0078647 | 0.0078647 | 0.0 | 2.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.10 Other | | 0.02328 | | | 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: 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 = 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 : 60655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60655 -515.79432 -515.79432 -1.4084382 -9.5788065 4.8469133 0.5065786 -515.79432 0 60700 -515.79432 -515.79432 -0.55362639 -0.72304758 -0.19335814 -0.74447344 -515.79432 0 60800 -515.79432 -515.79432 -0.080098232 -0.16655387 -0.33409855 0.26035773 -515.79432 0 60900 -515.79432 -515.79432 0.087837392 0.14505106 0.05826537 0.060195745 -515.79432 0 60998 -515.79432 -515.79432 0.021036369 -0.015318464 0.03322874 0.045198829 -515.79432 0 Loop time of 0.29305 on 1 procs for 343 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794317008 -515.794322547 -515.794322547 Force two-norm initial, final = 0.0135597 4.8304e-05 Force max component initial, final = 0.0075858 3.57945e-05 Final line search alpha, max atom move = 1 3.57945e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2582 | 0.2582 | 0.2582 | 0.0 | 88.11 Neigh | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.53 Comm | 0.0083184 | 0.0083184 | 0.0083184 | 0.0 | 2.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.10 Other | | 0.02464 | | | 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: 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 = 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 : 60998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60998 -515.79362 -515.79362 -1.5007949 -6.2029901 2.7760802 -1.0754748 -515.79362 0 61000 -515.79362 -515.79362 -22.853854 5.3247635 -49.790518 -24.095808 -515.79362 0 61100 -515.79362 -515.79362 0.045985109 -0.080400273 0.35455484 -0.13619924 -515.79362 0 61200 -515.79362 -515.79362 0.0013534995 0.003655944 0.00010279021 0.00030176417 -515.79362 0 61221 -515.79362 -515.79362 -0.00057212995 0.0061932433 -0.0025492067 -0.0053604264 -515.79362 0 Loop time of 0.182704 on 1 procs for 223 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 = -515.79361807 -515.793623595 -515.793623595 Force two-norm initial, final = 0.0118307 6.84747e-06 Force max component initial, final = 0.00491237 4.90465e-06 Final line search alpha, max atom move = 1 4.90465e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16139 | 0.16139 | 0.16139 | 0.0 | 88.33 Neigh | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.46 Comm | 0.0050516 | 0.0050516 | 0.0050516 | 0.0 | 2.76 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.09 Other | | 0.01521 | | | 8.33 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 = 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 : 61221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61221 -515.79318 -515.79318 -1.5929759 -2.7646064 0.63952092 -2.6538421 -515.79318 0 61300 -515.79319 -515.79319 -0.016463306 0.0050311211 0.013652612 -0.068073653 -515.79319 0 61363 -515.79319 -515.79319 0.0086288908 0.0085666174 0.0105834 0.0067366548 -515.79319 0 Loop time of 0.127365 on 1 procs for 142 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 = -515.793182805 -515.79318836 -515.79318836 Force two-norm initial, final = 0.0109449 1.3144e-05 Force max component initial, final = 0.00271669 8.38133e-06 Final line search alpha, max atom move = 1 8.38133e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11263 | 0.11263 | 0.11263 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035839 | 0.0035839 | 0.0035839 | 0.0 | 2.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.09 Other | | 0.01102 | | | 8.65 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: 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 : 61363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61363 -515.79301 -515.79301 -1.6245644 0.66884665 -1.442528 -4.1000119 -515.79301 0 61400 -515.79302 -515.79302 0.14003638 0.22137063 0.43842109 -0.23968256 -515.79302 0 61500 -515.79302 -515.79302 0.006531405 -0.011875815 0.0029416323 0.028528398 -515.79302 0 61565 -515.79302 -515.79302 -3.4160485e-05 -0.00030664532 0.00011070851 9.3455365e-05 -515.79302 0 Loop time of 0.206791 on 1 procs for 202 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 = -515.793012238 -515.793017864 -515.793017864 Force two-norm initial, final = 0.0111135 8.57747e-07 Force max component initial, final = 0.00324693 2.51311e-07 Final line search alpha, max atom move = 1 2.51311e-07 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18064 | 0.18064 | 0.18064 | 0.0 | 87.36 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.40 Comm | 0.0058935 | 0.0058935 | 0.0058935 | 0.0 | 2.85 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.10 Other | | 0.01917 | | | 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: 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 : 61565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61565 -515.79311 -515.79311 -1.6498898 4.0996294 -3.5421212 -5.5071774 -515.79311 0 61600 -515.79311 -515.79311 -0.027879045 0.17949587 0.13539022 -0.39852322 -515.79311 0 61700 -515.79311 -515.79311 0.016256723 0.093561862 0.0035461319 -0.048337824 -515.79311 0 61710 -515.79311 -515.79311 0.00071260827 0.00030214554 -0.0013111442 0.0031468235 -515.79311 0 Loop time of 0.131383 on 1 procs for 145 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 = -515.793106312 -515.793112049 -515.793112049 Force two-norm initial, final = 0.0122846 7.82917e-06 Force max component initial, final = 0.0043613 2.49207e-06 Final line search alpha, max atom move = 1 2.49207e-06 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11584 | 0.11584 | 0.11584 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036595 | 0.0036595 | 0.0036595 | 0.0 | 2.79 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.05 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.11 Other | | 0.01168 | | | 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: 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 : 61710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61710 -515.79346 -515.79346 -1.6487395 7.5421324 -5.626896 -6.8614548 -515.79346 0 61800 -515.79347 -515.79347 -0.017256059 -0.0063849856 -0.0031389942 -0.042244197 -515.79347 0 61900 -515.79347 -515.79347 -3.8298475e-05 -0.00023413067 -7.0395691e-05 0.00018963094 -515.79347 0 62000 -515.79347 -515.79347 -2.9952841e-06 2.8282612e-05 -1.0888404e-05 -2.638006e-05 -515.79347 0 62100 -515.79347 -515.79347 9.1669301e-07 8.7491682e-07 6.8986724e-07 1.185295e-06 -515.79347 0 62135 -515.79347 -515.79347 5.0444923e-09 3.1387861e-11 3.6230559e-09 1.1479033e-08 -515.79347 0 Loop time of 0.351195 on 1 procs for 425 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 = -515.793463884 -515.793469771 -515.793469771 Force two-norm initial, final = 0.0142024 1.27688e-11 Force max component initial, final = 0.00597283 9.09058e-12 Final line search alpha, max atom move = 1 9.09058e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30923 | 0.30923 | 0.30923 | 0.0 | 88.05 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.68 Comm | 0.009943 | 0.009943 | 0.009943 | 0.0 | 2.83 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.09 Other | | 0.02922 | | | 8.32 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62135 -515.79408 -515.79408 -1.6383426 10.979703 -7.7028822 -8.1918482 -515.79408 0 62200 -515.79409 -515.79409 0.23150631 0.56333309 -0.43887482 0.57006065 -515.79409 0 62300 -515.79409 -515.79409 0.10350989 0.01400112 0.22413911 0.072389435 -515.79409 0 62400 -515.79409 -515.79409 0.011012978 0.026235643 0.0035026626 0.0033006286 -515.79409 0 62500 -515.79409 -515.79409 -0.00032034617 0.0034664204 0.0017096363 -0.0061370951 -515.79409 0 62532 -515.79409 -515.79409 -1.8765692e-05 0.00013789507 0.00011332655 -0.00030751869 -515.79409 0 Loop time of 0.330658 on 1 procs for 397 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 = -515.794082736 -515.794088808 -515.794088808 Force two-norm initial, final = 0.0166037 4.01159e-07 Force max component initial, final = 0.00869511 2.43532e-07 Final line search alpha, max atom move = 1 2.43532e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29165 | 0.29165 | 0.29165 | 0.0 | 88.20 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.48 Comm | 0.009228 | 0.009228 | 0.009228 | 0.0 | 2.79 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.11 Other | | 0.02779 | | | 8.40 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: 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 = 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 : 62532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62532 -515.79496 -515.79496 -1.622461 14.407318 -9.7737806 -9.5009202 -515.79496 0 62600 -515.79497 -515.79497 -0.32308234 -0.37968131 0.15659636 -0.74616205 -515.79497 0 62700 -515.79497 -515.79497 -0.42778778 -0.50799222 -0.26220635 -0.51316478 -515.79497 0 62800 -515.79497 -515.79497 -0.072619342 -0.08443898 0.17384172 -0.30726076 -515.79497 0 62866 -515.79497 -515.79497 -0.057577615 -0.032179726 -0.032111448 -0.10844167 -515.79497 0 Loop time of 0.279088 on 1 procs for 334 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 = -515.794959561 -515.794965852 -515.794965852 Force two-norm initial, final = 0.0193026 0.000127496 Force max component initial, final = 0.0114095 8.58776e-05 Final line search alpha, max atom move = 1 8.58776e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24516 | 0.24516 | 0.24516 | 0.0 | 87.84 Neigh | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.84 Comm | 0.0079985 | 0.0079985 | 0.0079985 | 0.0 | 2.87 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.10 Other | | 0.02324 | | | 8.33 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: 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 = 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 : 62866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62866 -515.79609 -515.79609 -1.6687262 17.782311 -11.873306 -10.915184 -515.79609 0 62900 -515.7961 -515.7961 0.94170747 0.87748527 0.86818691 1.0794502 -515.7961 0 63000 -515.7961 -515.7961 0.40017958 -0.12420228 0.44430125 0.88043978 -515.7961 0 63100 -515.7961 -515.7961 0.061345 0.0099044474 0.11912351 0.055007045 -515.7961 0 63200 -515.7961 -515.7961 0.085705598 0.034432486 0.11796321 0.1047211 -515.7961 0 63209 -515.7961 -515.7961 -0.0078803482 -0.025135189 0.014587121 -0.013092976 -515.7961 0 Loop time of 0.28151 on 1 procs for 343 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 = -515.796089903 -515.796096496 -515.796096496 Force two-norm initial, final = 0.0222247 3.60431e-05 Force max component initial, final = 0.0140822 1.99049e-05 Final line search alpha, max atom move = 1 1.99049e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24822 | 0.24822 | 0.24822 | 0.0 | 88.18 Neigh | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.56 Comm | 0.007839 | 0.007839 | 0.007839 | 0.0 | 2.78 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.10 Other | | 0.02353 | | | 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: 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 = 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 : 63209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63209 -515.79747 -515.79747 -1.6116916 21.177564 -13.884175 -12.128465 -515.79747 0 63300 -515.79748 -515.79748 0.014343599 0.043822277 0.020802962 -0.021594441 -515.79748 0 63372 -515.79748 -515.79748 0.047967787 0.076070074 0.066845659 0.00098762828 -515.79748 0 Loop time of 0.137463 on 1 procs for 163 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 = -515.797468417 -515.797475253 -515.797475253 Force two-norm initial, final = 0.0251648 8.19484e-05 Force max component initial, final = 0.0167709 6.02405e-05 Final line search alpha, max atom move = 1 6.02405e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11949 | 0.11949 | 0.11949 | 0.0 | 86.92 Neigh | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 1.72 Comm | 0.0039983 | 0.0039983 | 0.0039983 | 0.0 | 2.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.10 Other | | 0.01146 | | | 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: 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 = 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 : 63372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63372 -515.79909 -515.79909 -1.5624132 24.637359 -15.88262 -13.441979 -515.79909 0 63400 -515.7991 -515.7991 -0.26326757 -0.48369051 0.030347289 -0.3364595 -515.7991 0 63500 -515.7991 -515.7991 -0.15488381 -0.15928098 -0.10293208 -0.20243837 -515.7991 0 63600 -515.7991 -515.7991 0.14365678 0.21123539 0.15253251 0.067202439 -515.7991 0 63700 -515.7991 -515.7991 0.025599725 0.025564431 0.033401858 0.017832887 -515.7991 0 Loop time of 0.270347 on 1 procs for 328 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 = -515.799088407 -515.799095548 -515.799095548 Force two-norm initial, final = 0.0282597 3.73299e-05 Force max component initial, final = 0.0195107 2.64515e-05 Final line search alpha, max atom move = 1 2.64515e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23823 | 0.23823 | 0.23823 | 0.0 | 88.12 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.58 Comm | 0.0075946 | 0.0075946 | 0.0075946 | 0.0 | 2.81 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.10 Other | | 0.02264 | | | 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: 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 = 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 : 63700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63700 -515.80094 -515.80094 -1.6104901 27.909503 -17.959475 -14.781498 -515.80094 0 63800 -515.80095 -515.80095 -0.0048314054 0.036751452 -0.0096693092 -0.041576359 -515.80095 0 63900 -515.80095 -515.80095 0.0063693822 0.003305946 0.017078893 -0.0012766924 -515.80095 0 63939 -515.80095 -515.80095 0.001042861 -0.00044276868 -0.00037565509 0.0039470067 -515.80095 0 Loop time of 0.233079 on 1 procs for 239 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 = -515.800942216 -515.800949706 -515.800949706 Force two-norm initial, final = 0.0313445 7.37121e-06 Force max component initial, final = 0.0221019 3.12569e-06 Final line search alpha, max atom move = 1 3.12569e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2023 | 0.2023 | 0.2023 | 0.0 | 86.79 Neigh | 0.0027556 | 0.0027556 | 0.0027556 | 0.0 | 1.18 Comm | 0.0067339 | 0.0067339 | 0.0067339 | 0.0 | 2.89 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.10 Other | | 0.021 | | | 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: 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 = 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 : 63939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63939 -515.80302 -515.80302 -1.6868532 31.163321 -20.029253 -16.194628 -515.80302 0 64000 -515.80303 -515.80303 0.45611803 1.460811 1.0754444 -1.1679013 -515.80303 0 64100 -515.80303 -515.80303 -0.1246892 -0.16107721 -0.1326033 -0.080387094 -515.80303 0 64159 -515.80303 -515.80303 0.017848307 -0.0090273122 0.033983799 0.028588436 -515.80303 0 Loop time of 0.211583 on 1 procs for 220 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.803021071 -515.803028938 -515.803028938 Force two-norm initial, final = 0.0344784 3.63055e-05 Force max component initial, final = 0.0246785 2.69121e-05 Final line search alpha, max atom move = 1 2.69121e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18449 | 0.18449 | 0.18449 | 0.0 | 87.20 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.74 Comm | 0.0061238 | 0.0061238 | 0.0061238 | 0.0 | 2.89 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.09 Other | | 0.01916 | | | 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 = 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 : 64159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64159 -515.80532 -515.80532 -1.7547208 34.384337 -22.023358 -17.625141 -515.80532 0 64200 -515.80532 -515.80532 -1.1195907 -1.0261302 -0.30857094 -2.0240708 -515.80532 0 64300 -515.80532 -515.80532 -0.19604575 -0.085698222 -0.21001346 -0.29242557 -515.80532 0 64400 -515.80532 -515.80532 -0.12396107 -0.095883547 -0.35600342 0.080003768 -515.80532 0 64500 -515.80532 -515.80532 -0.021761251 -0.016747129 -0.024597502 -0.023939122 -515.80532 0 64509 -515.80532 -515.80532 0.063404375 0.084727762 0.13912105 -0.033635686 -515.80532 0 Loop time of 0.28821 on 1 procs for 350 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 = -515.805315068 -515.805323338 -515.805323338 Force two-norm initial, final = 0.0375975 0.000139432 Force max component initial, final = 0.0272291 0.000110171 Final line search alpha, max atom move = 1 0.000110171 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25369 | 0.25369 | 0.25369 | 0.0 | 88.02 Neigh | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.81 Comm | 0.0081286 | 0.0081286 | 0.0081286 | 0.0 | 2.82 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.09 Other | | 0.02371 | | | 8.23 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: 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 : 64509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64509 -515.80781 -515.80781 -1.8321374 37.651153 -23.938399 -19.209166 -515.80781 0 64600 -515.80782 -515.80782 -0.098529747 -0.075917164 -0.034101799 -0.18557028 -515.80782 0 64682 -515.80782 -515.80782 0.0047085665 0.015635872 -0.063551076 0.062040903 -515.80782 0 Loop time of 0.14361 on 1 procs for 173 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807813185 -515.80782187 -515.80782187 Force two-norm initial, final = 0.0407763 7.18268e-05 Force max component initial, final = 0.029816 5.03264e-05 Final line search alpha, max atom move = 1 5.03264e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12518 | 0.12518 | 0.12518 | 0.0 | 87.17 Neigh | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 1.66 Comm | 0.0041528 | 0.0041528 | 0.0041528 | 0.0 | 2.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.09 Other | | 0.01175 | | | 8.18 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: 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 : 64682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64682 -515.8105 -515.8105 -2.0597253 40.688958 -26.153686 -20.714448 -515.8105 0 64700 -515.81051 -515.81051 1.2503822 0.34214774 2.3017879 1.1072108 -515.81051 0 64800 -515.81051 -515.81051 0.62522651 0.91439921 0.61472515 0.34655517 -515.81051 0 64893 -515.81051 -515.81051 -0.029007377 -0.10791655 0.023897964 -0.0030035448 -515.81051 0 Loop time of 0.176068 on 1 procs for 211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810503204 -515.810512356 -515.810512356 Force two-norm initial, final = 0.043926 0.000104594 Force max component initial, final = 0.0322215 8.54569e-05 Final line search alpha, max atom move = 1 8.54569e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15467 | 0.15467 | 0.15467 | 0.0 | 87.85 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.89 Comm | 0.0049262 | 0.0049262 | 0.0049262 | 0.0 | 2.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.10 Other | | 0.0147 | | | 8.35 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 = 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 : 64893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64893 -515.81337 -515.81337 -2.3402462 43.538784 -28.075598 -22.483924 -515.81337 0 64900 -515.81338 -515.81338 3.7047409 4.9136941 5.0487266 1.1518021 -515.81338 0 65000 -515.81338 -515.81338 -0.056855504 -0.04623718 -0.016979093 -0.10735024 -515.81338 0 65100 -515.81338 -515.81338 0.0046031858 0.001348688 0.0055586749 0.0069021943 -515.81338 0 65191 -515.81338 -515.81338 -0.00034803448 0.00044745366 -0.00035226159 -0.0011392955 -515.81338 0 Loop time of 0.247261 on 1 procs for 298 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.813371858 -515.813381521 -515.813381521 Force two-norm initial, final = 0.0469462 1.0448e-06 Force max component initial, final = 0.034478 9.02206e-07 Final line search alpha, max atom move = 1 9.02206e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21709 | 0.21709 | 0.21709 | 0.0 | 87.80 Neigh | 0.002439 | 0.002439 | 0.002439 | 0.0 | 0.99 Comm | 0.006995 | 0.006995 | 0.006995 | 0.0 | 2.83 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.10 Other | | 0.02045 | | | 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: 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 = 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 : 65191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65191 -515.81641 -515.81641 -2.8849904 45.937928 -30.154747 -24.438153 -515.81641 0 65200 -515.81641 -515.81641 -25.928272 -24.806964 -31.496804 -21.481049 -515.81641 0 65300 -515.81642 -515.81642 0.0028312158 -0.0096688834 -0.0013498402 0.019512371 -515.81642 0 65400 -515.81642 -515.81642 0.0013889442 0.0012186969 0.00045497496 0.0024931607 -515.81642 0 65495 -515.81642 -515.81642 1.9223742e-06 1.159273e-06 -7.3254678e-06 1.1933317e-05 -515.81642 0 Loop time of 0.27063 on 1 procs for 304 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 = -515.816405534 -515.816415704 -515.816415704 Force two-norm initial, final = 0.0498338 2.19294e-08 Force max component initial, final = 0.0363777 9.44992e-09 Final line search alpha, max atom move = 1 9.44992e-09 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23529 | 0.23529 | 0.23529 | 0.0 | 86.94 Neigh | 0.003922 | 0.003922 | 0.003922 | 0.0 | 1.45 Comm | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 2.90 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.10 Other | | 0.02325 | | | 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: 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 = 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 : 65495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65495 -515.81959 -515.81959 -4.5330617 45.900262 -32.40798 -27.091467 -515.81959 0 65500 -515.8196 -515.8196 -8.0720326 -11.115952 -22.464646 9.3645 -515.8196 0 65600 -515.8196 -515.8196 -0.97725883 -2.9550292 0.40393838 -0.38068566 -515.8196 0 65700 -515.8196 -515.8196 -0.28507992 -0.33566579 -0.24021109 -0.27936288 -515.8196 0 65800 -515.8196 -515.8196 -0.083078275 -0.15994564 -0.020697317 -0.068591871 -515.8196 0 65859 -515.8196 -515.8196 -0.0055534341 -0.014118977 -0.028364286 0.02582296 -515.8196 0 Loop time of 0.301005 on 1 procs for 364 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 = -515.819593165 -515.819604051 -515.819604051 Force two-norm initial, final = 0.0516803 3.9416e-05 Force max component initial, final = 0.0363476 2.24613e-05 Final line search alpha, max atom move = 1 2.24613e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26439 | 0.26439 | 0.26439 | 0.0 | 87.84 Neigh | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.82 Comm | 0.0085802 | 0.0085802 | 0.0085802 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02525 | | | 8.39 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 = 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 : 65859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65859 -515.82293 -515.82293 -8.1295259 41.520655 -34.9999 -30.909332 -515.82293 0 65900 -515.82294 -515.82294 0.90868291 0.52257507 1.1884411 1.0150326 -515.82294 0 66000 -515.82294 -515.82294 -0.19335973 -0.31441884 -0.32125417 0.055593824 -515.82294 0 66100 -515.82294 -515.82294 -0.14616792 -0.32548448 -0.22197809 0.1089588 -515.82294 0 66200 -515.82294 -515.82294 -0.048652981 -0.048203034 -0.15365956 0.05590365 -515.82294 0 66300 -515.82294 -515.82294 -0.00012259769 -0.00036155552 0.0002862925 -0.00029253006 -515.82294 0 66342 -515.82294 -515.82294 -1.8008661e-05 -6.6369361e-06 -2.7778167e-05 -1.961088e-05 -515.82294 0 Loop time of 0.407035 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82293249 -515.822944493 -515.822944493 Force two-norm initial, final = 0.0519918 3.21624e-08 Force max component initial, final = 0.0328793 2.1997e-08 Final line search alpha, max atom move = 1 2.1997e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35785 | 0.35785 | 0.35785 | 0.0 | 87.92 Neigh | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 0.58 Comm | 0.011637 | 0.011637 | 0.011637 | 0.0 | 2.86 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.10 Other | | 0.03468 | | | 8.52 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 = 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 : 66342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66342 -515.82644 -515.82644 -14.447343 31.524673 -38.29386 -36.572843 -515.82644 0 66400 -515.82645 -515.82645 -2.4376092 2.1690009 -5.049669 -4.4321595 -515.82645 0 66500 -515.82645 -515.82645 -0.17001303 -0.17503206 -0.26369312 -0.071313909 -515.82645 0 66600 -515.82645 -515.82645 -0.00093152915 0.00029608744 -0.00036673398 -0.0027239409 -515.82645 0 66623 -515.82645 -515.82645 0.00055969385 0.0003356314 0.00059439371 0.00074905643 -515.82645 0 Loop time of 0.239792 on 1 procs for 281 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.826435242 -515.826448911 -515.826448911 Force two-norm initial, final = 0.051708 9.80861e-07 Force max component initial, final = 0.0303237 5.93156e-07 Final line search alpha, max atom move = 1 5.93156e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20977 | 0.20977 | 0.20977 | 0.0 | 87.48 Neigh | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 1.02 Comm | 0.0068891 | 0.0068891 | 0.0068891 | 0.0 | 2.87 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.10 Other | | 0.02041 | | | 8.51 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 = 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 : 66623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66623 -515.83013 -515.83013 -22.949482 16.843139 -42.086906 -43.604679 -515.83013 0 66700 -515.83014 -515.83014 -0.13460525 -0.59267043 -0.035635394 0.22449006 -515.83014 0 66800 -515.83014 -515.83014 0.0091020124 -0.0051856798 0.0036661254 0.028825592 -515.83014 0 66825 -515.83014 -515.83014 -0.0036123416 -0.0038977137 -0.0025587944 -0.0043805168 -515.83014 0 Loop time of 0.170353 on 1 procs for 202 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 = -515.830127957 -515.830144085 -515.830144085 Force two-norm initial, final = 0.0531558 7.09771e-06 Force max component initial, final = 0.0345287 3.46875e-06 Final line search alpha, max atom move = 1 3.46875e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14624 | 0.14624 | 0.14624 | 0.0 | 85.85 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 2.80 Comm | 0.0049808 | 0.0049808 | 0.0049808 | 0.0 | 2.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.09 Other | | 0.01418 | | | 8.32 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 : 66825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66825 -515.83405 -515.83405 -32.72489 -0.50786677 -46.174427 -51.492377 -515.83405 0 66900 -515.83407 -515.83407 -0.47777425 2.3275695 -0.86591127 -2.894981 -515.83407 0 67000 -515.83407 -515.83407 -0.4961362 0.397296 -0.9470596 -0.93864499 -515.83407 0 67100 -515.83407 -515.83407 0.46857304 0.53018925 -0.33018816 1.205718 -515.83407 0 67200 -515.83407 -515.83407 0.0098603251 -0.018310787 -0.0077660647 0.055657828 -515.83407 0 67261 -515.83407 -515.83407 0.0037092339 0.010004234 -0.0092172774 0.010340745 -515.83407 0 Loop time of 0.368839 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834048598 -515.834067941 -515.834067941 Force two-norm initial, final = 0.0583968 1.58229e-05 Force max component initial, final = 0.0407739 8.18821e-06 Final line search alpha, max atom move = 1 8.18821e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32396 | 0.32396 | 0.32396 | 0.0 | 87.83 Neigh | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.65 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 2.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.10 Other | | 0.0316 | | | 8.57 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 = 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 : 67261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67261 -515.83824 -515.83824 -42.691645 -18.17703 -50.337863 -59.560041 -515.83824 0 67300 -515.83826 -515.83826 -2.3349375 1.7368891 -1.4553144 -7.2863873 -515.83826 0 67400 -515.83826 -515.83826 0.25287687 0.052178094 0.36181497 0.34463753 -515.83826 0 67487 -515.83826 -515.83826 -0.0046546668 -0.006360538 -0.0028251802 -0.0047782821 -515.83826 0 Loop time of 0.191533 on 1 procs for 226 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 = -515.838239991 -515.838263102 -515.838263102 Force two-norm initial, final = 0.067122 7.59459e-06 Force max component initial, final = 0.047161 5.03629e-06 Final line search alpha, max atom move = 1 5.03629e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1653 | 0.1653 | 0.1653 | 0.0 | 86.30 Neigh | 0.0044513 | 0.0044513 | 0.0044513 | 0.0 | 2.32 Comm | 0.005594 | 0.005594 | 0.005594 | 0.0 | 2.92 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.09 Other | | 0.01599 | | | 8.35 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 = 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 : 67487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67487 -515.84274 -515.84274 -51.950174 -34.212515 -54.364192 -67.273816 -515.84274 0 67500 -515.84277 -515.84277 9.4447993 34.864851 -15.95469 9.4242368 -515.84277 0 67600 -515.84277 -515.84277 0.68744919 -1.3671975 2.112968 1.316577 -515.84277 0 67700 -515.84277 -515.84277 0.39608918 0.58720798 0.073784619 0.52727494 -515.84277 0 67800 -515.84277 -515.84277 0.099678691 -0.018554801 0.18004085 0.13755003 -515.84277 0 67900 -515.84277 -515.84277 0.0097526612 0.0062571889 0.013748212 0.0092525825 -515.84277 0 67946 -515.84277 -515.84277 0.0003034199 1.1847905e-05 -0.00014937933 0.0010477911 -515.84277 0 Loop time of 0.402736 on 1 procs for 459 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842742995 -515.842770042 -515.842770042 Force two-norm initial, final = 0.0773725 1.63665e-06 Force max component initial, final = 0.0532673 8.29629e-07 Final line search alpha, max atom move = 1 8.29629e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3523 | 0.3523 | 0.3523 | 0.0 | 87.48 Neigh | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 0.80 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 2.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03515 | | | 8.73 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 : 67946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67946 -515.84759 -515.84759 -59.832461 -47.19522 -58.12707 -74.175093 -515.84759 0 68000 -515.84762 -515.84762 2.2654366 3.8363101 8.692227 -5.7322274 -515.84762 0 68100 -515.84762 -515.84762 0.14474752 0.47420924 -0.060476701 0.020510018 -515.84762 0 68200 -515.84762 -515.84762 -0.034377439 -0.14045471 -0.0022175769 0.039539974 -515.84762 0 68300 -515.84762 -515.84762 0.00071158757 -0.0014342945 0.0024371481 0.0011319091 -515.84762 0 68372 -515.84762 -515.84762 0.00020635282 -0.00066670338 0.00026972048 0.0010160414 -515.84762 0 Loop time of 0.466055 on 1 procs for 426 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 = -515.847590686 -515.847621439 -515.847621439 Force two-norm initial, final = 0.0871703 1.47722e-06 Force max component initial, final = 0.0587296 8.04458e-07 Final line search alpha, max atom move = 1 8.04458e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39941 | 0.39941 | 0.39941 | 0.0 | 85.70 Neigh | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 1.78 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 2.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.04403 | | | 9.45 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 = 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 : 68372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68372 -515.8528 -515.8528 -66.0274 -56.478164 -61.541199 -80.062837 -515.8528 0 68400 -515.85283 -515.85283 -3.3144358 -15.740904 6.8255737 -1.0279769 -515.85283 0 68500 -515.85284 -515.85284 -1.7984446 -2.9873628 -2.03432 -0.37365101 -515.85284 0 68600 -515.85284 -515.85284 0.040991486 -0.42730812 0.046361665 0.50392091 -515.85284 0 68700 -515.85284 -515.85284 -0.1123482 -0.027268702 -0.25832387 -0.051452028 -515.85284 0 68800 -515.85284 -515.85284 0.0013659958 0.00047391887 0.0017069679 0.0019171006 -515.85284 0 68801 -515.85284 -515.85284 -0.00083862977 -0.0030498091 0.0055728049 -0.0050388851 -515.85284 0 Loop time of 0.484002 on 1 procs for 429 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 = -515.852804547 -515.852838455 -515.852838455 Force two-norm initial, final = 0.0953395 6.48421e-06 Force max component initial, final = 0.0633888 4.41202e-06 Final line search alpha, max atom move = 1 4.41202e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41727 | 0.41727 | 0.41727 | 0.0 | 86.21 Neigh | 0.0046463 | 0.0046463 | 0.0046463 | 0.0 | 0.96 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 2.99 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.04704 | | | 9.72 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 : 68801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68801 -515.85839 -515.85839 -70.455392 -61.933913 -64.570482 -84.861781 -515.85839 0 68900 -515.85843 -515.85843 -1.2741579 0.64027743 -1.5856748 -2.8770764 -515.85843 0 69000 -515.85843 -515.85843 1.947127 1.823535 1.6465454 2.3713005 -515.85843 0 69100 -515.85843 -515.85843 -0.30753718 -0.16357897 -1.0649254 0.30589287 -515.85843 0 69200 -515.85843 -515.85843 0.019006167 0.099193032 -0.10953166 0.067357128 -515.85843 0 69300 -515.85843 -515.85843 0.00057072116 0.00063621432 0.00065302319 0.00042292598 -515.85843 0 69400 -515.85843 -515.85843 -1.3280289e-05 6.3863087e-06 3.1019833e-05 -7.7247009e-05 -515.85843 0 69500 -515.85843 -515.85843 1.2206204e-07 1.140882e-07 7.1765748e-08 1.8033218e-07 -515.85843 0 69600 -515.85843 -515.85843 -8.5583374e-09 -8.8858106e-09 -1.2699431e-08 -4.0897702e-09 -515.85843 0 69625 -515.85843 -515.85843 -4.2531672e-09 -2.6800434e-09 -4.5004503e-09 -5.579008e-09 -515.85843 0 Loop time of 0.78789 on 1 procs for 824 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 = -515.858392678 -515.858428974 -515.858428974 Force two-norm initial, final = 0.101385 6.39331e-12 Force max component initial, final = 0.0671854 4.41683e-12 Final line search alpha, max atom move = 1 4.41683e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68153 | 0.68153 | 0.68153 | 0.0 | 86.50 Neigh | 0.011285 | 0.011285 | 0.011285 | 0.0 | 1.43 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.93 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.07101 | | | 9.01 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 = 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 : 69625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69625 -515.86435 -515.86435 -73.20468 -63.801836 -67.233369 -88.578835 -515.86435 0 69700 -515.86439 -515.86439 -1.288225 -6.0245658 2.3885154 -0.22862463 -515.86439 0 69800 -515.86439 -515.86439 0.79552886 0.72397882 0.37606568 1.2865421 -515.86439 0 69900 -515.86439 -515.86439 0.48848378 0.405215 0.74701832 0.31321802 -515.86439 0 70000 -515.86439 -515.86439 0.011412126 0.015421569 -0.011977415 0.030792225 -515.86439 0 70022 -515.86439 -515.86439 -0.0011929202 -0.0025576192 -0.0017348388 0.0007136972 -515.86439 0 Loop time of 0.350577 on 1 procs for 397 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864349598 -515.86438744 -515.86438744 Force two-norm initial, final = 0.10528 7.24098e-06 Force max component initial, final = 0.0701249 2.02473e-06 Final line search alpha, max atom move = 1 2.02473e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30262 | 0.30262 | 0.30262 | 0.0 | 86.32 Neigh | 0.0071578 | 0.0071578 | 0.0071578 | 0.0 | 2.04 Comm | 0.010226 | 0.010226 | 0.010226 | 0.0 | 2.92 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.10 Other | | 0.03015 | | | 8.60 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 = 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 : 70022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70022 -515.87066 -515.87066 -74.488847 -62.587319 -69.544844 -91.33438 -515.87066 0 70100 -515.87069 -515.87069 -2.9762533 2.178421 -5.0877506 -6.0194305 -515.87069 0 70200 -515.8707 -515.8707 0.18656234 -0.6950627 0.69012753 0.56462219 -515.8707 0 70300 -515.8707 -515.8707 -0.52991442 -0.061241003 -1.1864653 -0.34203696 -515.8707 0 70400 -515.8707 -515.8707 0.012510857 0.38305375 -0.089372038 -0.25614914 -515.8707 0 70500 -515.8707 -515.8707 0.0008153322 0.00058624477 0.0034753181 -0.0016155663 -515.8707 0 70578 -515.8707 -515.8707 -7.3610637e-07 1.0229297e-06 -5.9734144e-07 -2.6339074e-06 -515.8707 0 Loop time of 0.520618 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870657235 -515.870695927 -515.870695927 Force two-norm initial, final = 0.107308 5.93496e-09 Force max component initial, final = 0.0723031 2.08504e-09 Final line search alpha, max atom move = 1 2.08504e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45158 | 0.45158 | 0.45158 | 0.0 | 86.74 Neigh | 0.0064418 | 0.0064418 | 0.0064418 | 0.0 | 1.24 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 2.94 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.04667 | | | 8.96 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: 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 = 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 : 70578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70578 -515.87729 -515.87729 -74.164439 -58.471979 -71.150333 -92.871004 -515.87729 0 70600 -515.87732 -515.87732 29.5546 30.21051 18.84477 39.60852 -515.87732 0 70700 -515.87733 -515.87733 -1.4780382 0.58719311 0.67066207 -5.6919699 -515.87733 0 70800 -515.87733 -515.87733 0.84823035 0.48232579 0.50682669 1.5555386 -515.87733 0 70900 -515.87733 -515.87733 0.03710269 -0.10434442 0.26461193 -0.048959446 -515.87733 0 71000 -515.87733 -515.87733 -0.0023829168 -0.017082965 -0.00055055038 0.010484765 -515.87733 0 71019 -515.87733 -515.87733 0.0024170498 -0.00021376323 0.0047913646 0.0026735479 -515.87733 0 Loop time of 0.419832 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877287029 -515.877326058 -515.877326058 Force two-norm initial, final = 0.107355 4.44828e-06 Force max component initial, final = 0.073516 3.79265e-06 Final line search alpha, max atom move = 1 3.79265e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36433 | 0.36433 | 0.36433 | 0.0 | 86.78 Neigh | 0.0050693 | 0.0050693 | 0.0050693 | 0.0 | 1.21 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 2.90 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.03775 | | | 8.99 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: 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 = 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 : 71019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71019 -515.8842 -515.8842 -72.877217 -52.436114 -72.51081 -93.684727 -515.8842 0 71100 -515.88424 -515.88424 1.3917354 1.6322892 1.3721696 1.1707473 -515.88424 0 71200 -515.88424 -515.88424 0.90277685 1.8304074 0.58586462 0.29205857 -515.88424 0 71300 -515.88424 -515.88424 0.88335769 0.87907457 0.45856607 1.3124324 -515.88424 0 71400 -515.88424 -515.88424 1.0935377 0.58813565 0.11178767 2.5806897 -515.88424 0 71500 -515.88424 -515.88424 0.0004265825 -0.00075046406 4.620757e-05 0.001984004 -515.88424 0 71521 -515.88424 -515.88424 -0.015793752 -0.012650382 -0.025289341 -0.0094415322 -515.88424 0 Loop time of 0.437383 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884201691 -515.884240432 -515.884240432 Force two-norm initial, final = 0.10637 2.3623e-05 Force max component initial, final = 0.0741567 2.00171e-05 Final line search alpha, max atom move = 1 2.00171e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 86.68 Neigh | 0.0080719 | 0.0080719 | 0.0080719 | 0.0 | 1.85 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 2.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03701 | | | 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: 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 = 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 : 71521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71521 -515.89136 -515.89136 -70.884218 -45.032243 -73.708194 -93.912217 -515.89136 0 71600 -515.89139 -515.89139 -0.20063906 -0.15571838 -0.26811892 -0.17807987 -515.89139 0 71700 -515.89139 -515.89139 0.008740249 0.020248881 0.0035001508 0.0024717153 -515.89139 0 71800 -515.89139 -515.89139 -4.9223981e-05 0.00065195708 -0.00016079162 -0.0006388374 -515.89139 0 71830 -515.89139 -515.89139 5.1939063e-05 4.539195e-05 3.4367399e-05 7.605784e-05 -515.89139 0 Loop time of 0.263406 on 1 procs for 309 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891356401 -515.891394377 -515.891394377 Force two-norm initial, final = 0.104786 1.51031e-07 Force max component initial, final = 0.0743333 6.02001e-08 Final line search alpha, max atom move = 1 6.02001e-08 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22711 | 0.22711 | 0.22711 | 0.0 | 86.22 Neigh | 0.0063176 | 0.0063176 | 0.0063176 | 0.0 | 2.40 Comm | 0.0076811 | 0.0076811 | 0.0076811 | 0.0 | 2.92 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.09 Other | | 0.02201 | | | 8.36 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: 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 = 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 : 71830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71830 -515.8987 -515.8987 -68.332154 -36.693799 -74.691582 -93.611082 -515.8987 0 71900 -515.89874 -515.89874 -1.6245287 -0.68391071 -1.6461846 -2.5434907 -515.89874 0 72000 -515.89874 -515.89874 -0.015522114 -0.012990895 -0.014604285 -0.01897116 -515.89874 0 72100 -515.89874 -515.89874 -0.00055855484 -0.0041238969 0.0011832951 0.0012649373 -515.89874 0 72111 -515.89874 -515.89874 0.00044541075 0.00050211658 -0.00053786539 0.0013719811 -515.89874 0 Loop time of 0.237399 on 1 procs for 281 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 = -515.898700809 -515.898737639 -515.898737639 Force two-norm initial, final = 0.10287 1.68877e-06 Force max component initial, final = 0.0740915 1.08588e-06 Final line search alpha, max atom move = 1 1.08588e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2045 | 0.2045 | 0.2045 | 0.0 | 86.14 Neigh | 0.0063455 | 0.0063455 | 0.0063455 | 0.0 | 2.67 Comm | 0.0068839 | 0.0068839 | 0.0068839 | 0.0 | 2.90 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.09 Other | | 0.0194 | | | 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: 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 = 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 : 72111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72111 -515.90618 -515.90618 -65.429916 -27.844699 -75.572195 -92.872855 -515.90618 0 72200 -515.90622 -515.90622 -1.5882978 -0.16011701 -4.5212364 -0.083540133 -515.90622 0 72300 -515.90622 -515.90622 -0.72198129 -0.30606591 -1.2264814 -0.63339652 -515.90622 0 72400 -515.90622 -515.90622 -0.012639565 -0.011520536 -0.05145299 0.02505483 -515.90622 0 72500 -515.90622 -515.90622 -0.0010915603 -0.0013580563 -0.0037018143 0.0017851898 -515.90622 0 72504 -515.90622 -515.90622 -5.8665464e-05 -7.0427557e-05 -0.00036079851 0.00025522967 -515.90622 0 Loop time of 0.328422 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 = -515.906180433 -515.906215797 -515.906215797 Force two-norm initial, final = 0.100933 5.11151e-07 Force max component initial, final = 0.073504 2.85544e-07 Final line search alpha, max atom move = 1 2.85544e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28733 | 0.28733 | 0.28733 | 0.0 | 87.49 Neigh | 0.0039153 | 0.0039153 | 0.0039153 | 0.0 | 1.19 Comm | 0.0093024 | 0.0093024 | 0.0093024 | 0.0 | 2.83 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.10 Other | | 0.02748 | | | 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: 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 = 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 : 72504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72504 -515.91374 -515.91374 -62.521408 -19.017453 -76.581785 -91.964986 -515.91374 0 72600 -515.91377 -515.91377 -1.4353349 -3.2434605 0.035283811 -1.097828 -515.91377 0 72700 -515.91377 -515.91377 -0.36110442 -0.43667035 -0.9723091 0.3256662 -515.91377 0 72800 -515.91377 -515.91377 -0.34505442 -0.025728722 -0.57364767 -0.43578687 -515.91377 0 72900 -515.91377 -515.91377 -0.01885645 -0.055385553 -0.019590988 0.018407192 -515.91377 0 73000 -515.91377 -515.91377 -1.6617902e-05 0.0001631858 -4.5228749e-06 -0.00020851663 -515.91377 0 73100 -515.91377 -515.91377 -1.0645439e-06 -1.8150416e-06 -9.3347379e-07 -4.4511618e-07 -515.91377 0 73163 -515.91377 -515.91377 4.9418192e-08 8.4142904e-08 4.1241358e-08 2.2870313e-08 -515.91377 0 Loop time of 0.715299 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913737765 -515.913771387 -515.913771387 Force two-norm initial, final = 0.0994053 7.6706e-11 Force max component initial, final = 0.0727823 6.65891e-11 Final line search alpha, max atom move = 1 6.65891e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62074 | 0.62074 | 0.62074 | 0.0 | 86.78 Neigh | 0.0047002 | 0.0047002 | 0.0047002 | 0.0 | 0.66 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 2.91 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.06814 | | | 9.53 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: 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 : 73163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73163 -515.92131 -515.92131 -59.338078 -10.097382 -77.371533 -90.545321 -515.92131 0 73200 -515.92134 -515.92134 1.987651 -0.61246082 2.7300353 3.8453786 -515.92134 0 73300 -515.92135 -515.92135 -1.6645018 -1.9020204 -2.3268217 -0.76466331 -515.92135 0 73400 -515.92135 -515.92135 0.032333994 -0.10832461 0.1585351 0.046791492 -515.92135 0 73500 -515.92135 -515.92135 -0.074037568 -0.075029779 -0.051649411 -0.095433515 -515.92135 0 73600 -515.92135 -515.92135 0.0018187584 0.0019334315 0.0016807067 0.0018421369 -515.92135 0 73675 -515.92135 -515.92135 -1.4698572e-06 -1.3181437e-06 1.8479135e-05 -2.1570563e-05 -515.92135 0 Loop time of 0.604938 on 1 procs for 512 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 = -515.92131341 -515.92134517 -515.92134517 Force two-norm initial, final = 0.0979293 2.28122e-08 Force max component initial, final = 0.0716559 1.70704e-08 Final line search alpha, max atom move = 1 1.70704e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 86.80 Neigh | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 0.58 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.89 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.05812 | | | 9.61 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: 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 : 73675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73675 -515.92885 -515.92885 -56.053658 -1.3742241 -78.06906 -88.71769 -515.92885 0 73700 -515.92887 -515.92887 -3.9588031 1.8660664 -7.1060746 -6.6364012 -515.92887 0 73800 -515.92888 -515.92888 0.060132806 0.34651146 0.19529409 -0.36140712 -515.92888 0 73900 -515.92888 -515.92888 0.036926527 0.065716321 0.2647805 -0.21971724 -515.92888 0 73972 -515.92888 -515.92888 -0.008015116 -0.02981584 -0.014073824 0.019844316 -515.92888 0 Loop time of 0.336824 on 1 procs for 297 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 = -515.928847137 -515.928876901 -515.928876901 Force two-norm initial, final = 0.0966675 4.06552e-05 Force max component initial, final = 0.0702069 2.35937e-05 Final line search alpha, max atom move = 1 2.35937e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29095 | 0.29095 | 0.29095 | 0.0 | 86.38 Neigh | 0.0058303 | 0.0058303 | 0.0058303 | 0.0 | 1.73 Comm | 0.0094435 | 0.0094435 | 0.0094435 | 0.0 | 2.80 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.11 Other | | 0.03019 | | | 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: 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 : 73972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73972 -515.93628 -515.93628 -52.865687 6.8399088 -78.849371 -86.5876 -515.93628 0 74000 -515.9363 -515.9363 -0.63980061 0.72079543 -9.3090576 6.6688603 -515.9363 0 74100 -515.93631 -515.93631 -0.3542078 -0.71321348 -0.31309643 -0.03631348 -515.93631 0 74200 -515.93631 -515.93631 0.074983876 0.064186614 0.030644615 0.1301204 -515.93631 0 74300 -515.93631 -515.93631 -0.0092044247 -0.009073011 0.00311039 -0.021650653 -515.93631 0 74400 -515.93631 -515.93631 0.00010186852 -1.6614714e-05 0.00010775573 0.00021446454 -515.93631 0 74416 -515.93631 -515.93631 2.3560096e-06 -0.00024542767 0.00056542045 -0.00031292475 -515.93631 0 Loop time of 0.375409 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 = -515.936278263 -515.936305838 -515.936305838 Force two-norm initial, final = 0.0957513 5.49306e-07 Force max component initial, final = 0.0685187 4.47424e-07 Final line search alpha, max atom move = 1 4.47424e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32786 | 0.32786 | 0.32786 | 0.0 | 87.33 Neigh | 0.0048769 | 0.0048769 | 0.0048769 | 0.0 | 1.30 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 2.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.10 Other | | 0.03142 | | | 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: 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 : 74416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74416 -515.94355 -515.94355 -49.550798 14.764237 -79.445376 -83.971254 -515.94355 0 74500 -515.94357 -515.94357 -4.5657365 -5.0483338 -3.6468831 -5.0019926 -515.94357 0 74600 -515.94357 -515.94357 0.035295338 0.081176439 0.021825718 0.0028838555 -515.94357 0 74700 -515.94357 -515.94357 -6.527763e-06 -2.7154387e-05 9.5781915e-06 -2.0070936e-06 -515.94357 0 74734 -515.94357 -515.94357 -3.2264319e-06 -3.1481942e-06 -3.601108e-06 -2.9299933e-06 -515.94357 0 Loop time of 0.274772 on 1 procs for 318 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 = -515.943546167 -515.943571481 -515.943571481 Force two-norm initial, final = 0.0948965 4.52982e-09 Force max component initial, final = 0.0664462 2.84952e-09 Final line search alpha, max atom move = 1 2.84952e-09 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24008 | 0.24008 | 0.24008 | 0.0 | 87.38 Neigh | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 1.25 Comm | 0.0078254 | 0.0078254 | 0.0078254 | 0.0 | 2.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.09 Other | | 0.02311 | | | 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: 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 : 74734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74734 -515.95059 -515.95059 -46.180621 22.211802 -79.944497 -80.809167 -515.95059 0 74800 -515.95061 -515.95061 0.53845871 -0.61149142 0.3806984 1.8461691 -515.95061 0 74900 -515.95061 -515.95061 0.60856501 0.30613561 -0.31333787 1.8328973 -515.95061 0 75000 -515.95061 -515.95061 0.45818318 0.35212154 0.66402969 0.35839833 -515.95061 0 75100 -515.95061 -515.95061 -0.0028694965 -0.014001339 0.0034628242 0.0019300258 -515.95061 0 75200 -515.95061 -515.95061 1.4154055e-05 -0.00066738036 0.00016614159 0.00054370094 -515.95061 0 75233 -515.95061 -515.95061 -1.9169734e-06 -2.5212668e-05 3.522797e-05 -1.5766222e-05 -515.95061 0 Loop time of 0.413539 on 1 procs for 499 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950591078 -515.950614108 -515.950614108 Force two-norm initial, final = 0.0940767 3.91468e-08 Force max component initial, final = 0.063942 2.78748e-08 Final line search alpha, max atom move = 1 2.78748e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36342 | 0.36342 | 0.36342 | 0.0 | 87.88 Neigh | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 0.81 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 2.84 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.10 Other | | 0.03454 | | | 8.35 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: 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 : 75233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75233 -515.95735 -515.95735 -42.742522 29.18474 -80.326685 -77.08562 -515.95735 0 75300 -515.95738 -515.95738 0.80217795 3.8334393 -0.065192934 -1.3617125 -515.95738 0 75400 -515.95738 -515.95738 -0.046780431 -0.044465099 -0.047495608 -0.048380586 -515.95738 0 75500 -515.95738 -515.95738 -7.72095e-05 -9.2651102e-05 4.2389265e-05 -0.00018136666 -515.95738 0 Loop time of 0.235829 on 1 procs for 267 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.957354393 -515.957375101 -515.957375101 Force two-norm initial, final = 0.0932384 1.77873e-07 Force max component initial, final = 0.0635585 1.43506e-07 Final line search alpha, max atom move = 1 1.43506e-07 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20399 | 0.20399 | 0.20399 | 0.0 | 86.50 Neigh | 0.0046751 | 0.0046751 | 0.0046751 | 0.0 | 1.98 Comm | 0.0068803 | 0.0068803 | 0.0068803 | 0.0 | 2.92 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.10 Other | | 0.02 | | | 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: 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 : 75500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75500 -515.96378 -515.96378 -39.228421 35.669708 -80.586002 -72.768971 -515.96378 0 75600 -515.9638 -515.9638 -0.56281934 -0.55797068 -0.56413208 -0.56635526 -515.9638 0 75700 -515.9638 -515.9638 -0.44035282 -0.11206811 -0.59085497 -0.61813537 -515.9638 0 75800 -515.9638 -515.9638 -0.32256944 -0.43829332 -0.16059621 -0.36881879 -515.9638 0 75900 -515.9638 -515.9638 -0.011807147 -0.01387736 -0.0091818706 -0.012362209 -515.9638 0 76000 -515.9638 -515.9638 -7.4174874e-05 -5.0230648e-05 -0.00012832652 -4.3967457e-05 -515.9638 0 76015 -515.9638 -515.9638 2.9172903e-05 9.8572735e-05 -1.1263875e-05 2.098482e-07 -515.9638 0 Loop time of 0.429233 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 = -515.96377889 -515.963797255 -515.963797255 Force two-norm initial, final = 0.0923363 8.13218e-08 Force max component initial, final = 0.063762 7.79897e-08 Final line search alpha, max atom move = 1 7.79897e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37675 | 0.37675 | 0.37675 | 0.0 | 87.77 Neigh | 0.0039563 | 0.0039563 | 0.0039563 | 0.0 | 0.92 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 2.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03589 | | | 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: 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 : 76015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76015 -515.96981 -515.96981 -35.633552 41.664081 -80.717251 -67.847487 -515.96981 0 76100 -515.96983 -515.96983 0.081647939 0.19668052 0.42960678 -0.38134348 -515.96983 0 76200 -515.96983 -515.96983 -0.00010116587 -0.0011154441 0.0021221889 -0.0013102424 -515.96983 0 76258 -515.96983 -515.96983 -0.0010007752 -0.00042026751 0.0036479177 -0.0062299758 -515.96983 0 Loop time of 0.20936 on 1 procs for 243 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.969809021 -515.969825049 -515.969825049 Force two-norm initial, final = 0.0913499 6.60095e-06 Force max component initial, final = 0.0638643 4.92922e-06 Final line search alpha, max atom move = 1 4.92922e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18232 | 0.18232 | 0.18232 | 0.0 | 87.08 Neigh | 0.0031433 | 0.0031433 | 0.0031433 | 0.0 | 1.50 Comm | 0.0060234 | 0.0060234 | 0.0060234 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.10 Other | | 0.01763 | | | 8.42 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: 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 = 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 : 76258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76258 -515.97539 -515.97539 -31.961556 47.171762 -80.712513 -62.343916 -515.97539 0 76300 -515.9754 -515.9754 5.1574102 3.0633133 4.313465 8.0954522 -515.9754 0 76364 -515.9754 -515.9754 -0.00086632751 0.0076318692 0.007410896 -0.017641748 -515.9754 0 Loop time of 0.122979 on 1 procs for 106 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 = -515.975391135 -515.975404867 -515.975404867 Force two-norm initial, final = 0.090288 2.73401e-05 Force max component initial, final = 0.0638592 1.3958e-05 Final line search alpha, max atom move = 1 1.3958e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10459 | 0.10459 | 0.10459 | 0.0 | 85.04 Neigh | 0.0031636 | 0.0031636 | 0.0031636 | 0.0 | 2.57 Comm | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 3.00 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.09 Other | | 0.01141 | | | 9.28 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76364 -515.98047 -515.98047 -28.218437 52.20656 -80.571744 -56.290127 -515.98047 0 76400 -515.98048 -515.98048 -0.29332311 -0.20144071 0.06560385 -0.74413246 -515.98048 0 76500 -515.98049 -515.98049 0.24526257 -0.0090754715 0.64674317 0.098120011 -515.98049 0 76600 -515.98049 -515.98049 0.041770563 0.071935131 0.13329915 -0.079922592 -515.98049 0 76700 -515.98049 -515.98049 0.013383657 -0.036125648 0.0077986447 0.068477973 -515.98049 0 76750 -515.98049 -515.98049 0.00391854 0.0021490131 0.0017777958 0.0078288109 -515.98049 0 Loop time of 0.366414 on 1 procs for 386 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 = -515.980473654 -515.980485178 -515.980485178 Force two-norm initial, final = 0.0891815 6.59717e-06 Force max component initial, final = 0.0637466 6.19399e-06 Final line search alpha, max atom move = 1 6.19399e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32116 | 0.32116 | 0.32116 | 0.0 | 87.65 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.31 Comm | 0.010417 | 0.010417 | 0.010417 | 0.0 | 2.84 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.03327 | | | 9.08 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 : 76750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76750 -515.98501 -515.98501 -24.421053 56.749203 -80.304314 -49.708047 -515.98501 0 76800 -515.98502 -515.98502 2.087507 2.0909744 4.2888745 -0.11732772 -515.98502 0 76900 -515.98502 -515.98502 0.10638108 0.13579588 -0.14605541 0.32940278 -515.98502 0 77000 -515.98502 -515.98502 -0.008079615 -0.056753838 0.073206464 -0.04069147 -515.98502 0 77038 -515.98502 -515.98502 0.018655878 -0.0051767293 0.060488681 0.00065568142 -515.98502 0 Loop time of 0.237187 on 1 procs for 288 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 = -515.985007235 -515.985016681 -515.985016681 Force two-norm initial, final = 0.08806 5.17303e-05 Force max component initial, final = 0.063534 4.78574e-05 Final line search alpha, max atom move = 1 4.78574e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20801 | 0.20801 | 0.20801 | 0.0 | 87.70 Neigh | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 1.01 Comm | 0.0067403 | 0.0067403 | 0.0067403 | 0.0 | 2.84 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.10 Other | | 0.01976 | | | 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: 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77038 -515.98894 -515.98894 -20.586224 60.814597 -79.834939 -42.738331 -515.98894 0 77100 -515.98895 -515.98895 0.65549399 0.58776853 0.90737198 0.47134147 -515.98895 0 77200 -515.98895 -515.98895 -0.15769436 -0.1323063 -0.08131952 -0.25945724 -515.98895 0 77300 -515.98895 -515.98895 -0.0012878906 -0.15458042 0.13104874 0.019668013 -515.98895 0 77400 -515.98895 -515.98895 0.00025425212 -0.001305448 -0.0030052511 0.0050734554 -515.98895 0 77500 -515.98895 -515.98895 -1.5603914e-06 -6.8652722e-06 1.4792643e-06 7.0483356e-07 -515.98895 0 77520 -515.98895 -515.98895 1.0041186e-08 7.6462971e-08 -4.5540559e-08 -7.9885347e-10 -515.98895 0 Loop time of 0.403744 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988944835 -515.988952406 -515.988952406 Force two-norm initial, final = 0.0869621 8.75396e-11 Force max component initial, final = 0.0631617 6.04911e-11 Final line search alpha, max atom move = 1 6.04911e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3563 | 0.3563 | 0.3563 | 0.0 | 88.25 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.39 Comm | 0.011266 | 0.011266 | 0.011266 | 0.0 | 2.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.10 Other | | 0.03414 | | | 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: 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 : 77520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77520 -515.99224 -515.99224 -16.780402 64.427937 -79.350826 -35.418317 -515.99224 0 77600 -515.99225 -515.99225 -0.21852999 -0.061732057 0.005709537 -0.59956745 -515.99225 0 77700 -515.99225 -515.99225 -0.0091825528 -0.0040244534 -0.024133354 0.00061014934 -515.99225 0 77746 -515.99225 -515.99225 -0.0044040016 0.0061783609 0.00077865836 -0.020169024 -515.99225 0 Loop time of 0.186732 on 1 procs for 226 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 = -515.99224192 -515.992247804 -515.992247804 Force two-norm initial, final = 0.0860421 1.73793e-05 Force max component initial, final = 0.062778 1.59566e-05 Final line search alpha, max atom move = 1 1.59566e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16552 | 0.16552 | 0.16552 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052166 | 0.0052166 | 0.0052166 | 0.0 | 2.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.10 Other | | 0.01577 | | | 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: 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 : 77746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77746 -515.99486 -515.99486 -12.955618 67.599545 -78.653817 -27.812581 -515.99486 0 77800 -515.99486 -515.99486 -0.058681605 -0.37850181 0.21764229 -0.015185293 -515.99486 0 77900 -515.99486 -515.99486 -0.00069539596 0.00071226978 -0.0029568065 0.00015834887 -515.99486 0 77993 -515.99486 -515.99486 1.117847e-05 4.3896189e-05 5.146852e-08 -1.0412247e-05 -515.99486 0 Loop time of 0.211462 on 1 procs for 247 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.994856344 -515.994860828 -515.994860828 Force two-norm initial, final = 0.0852353 3.70513e-08 Force max component initial, final = 0.0622259 3.47263e-08 Final line search alpha, max atom move = 1 3.47263e-08 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18728 | 0.18728 | 0.18728 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005872 | 0.005872 | 0.005872 | 0.0 | 2.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.09 Other | | 0.0181 | | | 8.56 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 : 77993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77993 -515.99675 -515.99675 -9.1510966 70.309371 -77.832564 -19.930097 -515.99675 0 78000 -515.99675 -515.99675 1.5826919 2.9224044 0.93380962 0.89186155 -515.99675 0 78100 -515.99675 -515.99675 -0.1980304 -0.47492695 -0.0017572405 -0.117407 -515.99675 0 78177 -515.99675 -515.99675 0.011864041 0.0033018918 0.01615872 0.01613151 -515.99675 0 Loop time of 0.153463 on 1 procs for 184 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 = -515.996748628 -515.996752023 -515.996752023 Force two-norm initial, final = 0.0846128 2.90334e-05 Force max component initial, final = 0.0615757 1.27841e-05 Final line search alpha, max atom move = 1 1.27841e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13519 | 0.13519 | 0.13519 | 0.0 | 88.09 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.53 Comm | 0.0043516 | 0.0043516 | 0.0043516 | 0.0 | 2.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.10 Other | | 0.01293 | | | 8.43 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 : 78177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78177 -515.99788 -515.99788 -5.3486008 72.61769 -76.850498 -11.812994 -515.99788 0 78200 -515.99788 -515.99788 -0.37341821 0.79503412 -2.2787593 0.36347056 -515.99788 0 78266 -515.99788 -515.99788 0.048942902 -0.011744231 0.15525845 0.003314485 -515.99788 0 Loop time of 0.077966 on 1 procs for 89 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 = -515.997882006 -515.997884651 -515.997884651 Force two-norm initial, final = 0.0842205 0.000124631 Force max component initial, final = 0.0607984 0.000122833 Final line search alpha, max atom move = 1 0.000122833 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068823 | 0.068823 | 0.068823 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 2.84 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.11 Other | | 0.006821 | | | 8.75 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: 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 : 78266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78266 -515.99822 -515.99822 -1.5214073 74.526674 -75.596051 -3.4948454 -515.99822 0 78300 -515.99822 -515.99822 -0.07175462 -0.019659379 -0.074399635 -0.12120485 -515.99822 0 78342 -515.99822 -515.99822 0.011521455 0.004113081 0.013242964 0.017208321 -515.99822 0 Loop time of 0.0619991 on 1 procs for 76 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 = -515.998222559 -515.99822483 -515.99822483 Force two-norm initial, final = 0.0840323 1.82657e-05 Force max component initial, final = 0.0598058 1.36139e-05 Final line search alpha, max atom move = 1 1.36139e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054909 | 0.054909 | 0.054909 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 2.81 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.09 Other | | 0.005277 | | | 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: 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: 0:01:11 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 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 -514.79541 -514.79541 4207.6861 -137.76508 -137.76508 12898.588 -514.79541 0 100 -515.50129 -515.50129 -421.17892 -927.52547 -583.39397 247.38267 -515.50129 0 200 -515.52597 -515.52597 103.28357 17.004022 168.62585 124.22083 -515.52597 0 300 -515.52835 -515.52835 -29.028445 -99.545487 112.40018 -99.940028 -515.52835 0 400 -515.52849 -515.52849 19.144479 19.452979 54.060771 -16.080314 -515.52849 0 500 -515.52854 -515.52854 -0.64920324 -1.3168011 -1.3114384 0.68062975 -515.52854 0 600 -515.52855 -515.52855 1.4020701 0.81943249 1.670743 1.7160346 -515.52855 0 700 -515.53972 -515.53972 -55.754986 546.17907 210.10461 -923.54864 -515.53972 0 800 -515.92985 -515.92985 -333.20122 215.06126 -1151.0719 -63.592993 -515.92985 0 900 -515.99292 -515.99292 36.697986 821.937 107.61143 -819.45448 -515.99292 0 1000 -516.05738 -516.05738 -47.68525 -1411.1633 -207.54517 1475.6527 -516.05738 0 1100 -516.07543 -516.07543 -264.15385 -347.4692 -30.851299 -414.14106 -516.07543 0 1200 -516.09205 -516.09205 -185.20444 -184.66182 -296.96692 -73.984575 -516.09205 0 1300 -516.09772 -516.09772 20.010391 81.331165 58.135636 -79.435628 -516.09772 0 1400 -516.10289 -516.10289 -62.029141 -133.09689 -42.956912 -10.033624 -516.10289 0 1500 -516.10447 -516.10447 12.786511 -27.227331 1.5080766 64.078788 -516.10447 0 1600 -516.10475 -516.10475 -8.7026046 -16.098198 -15.33002 5.3204045 -516.10475 0 1700 -516.10482 -516.10482 1.731713 5.5709154 -15.539456 15.16368 -516.10482 0 1800 -516.10486 -516.10486 -4.2387213 -2.6055747 -10.753149 0.64255958 -516.10486 0 1900 -516.10488 -516.10488 4.2382175 7.8776242 3.7356158 1.1014125 -516.10488 0 2000 -516.10489 -516.10489 -3.8580821 -7.3235911 -4.4228005 0.17214548 -516.10489 0 2100 -516.1049 -516.1049 2.6975815 0.035300434 3.2266222 4.8308218 -516.1049 0 2200 -516.1049 -516.1049 -0.087197678 -0.29654552 0.40885839 -0.3739059 -516.1049 0 2300 -516.1049 -516.1049 -0.21825974 -0.43107868 -0.65735535 0.4336548 -516.1049 0 2400 -516.1049 -516.1049 0.63451038 0.89865658 0.26332774 0.74154683 -516.1049 0 2500 -516.1049 -516.1049 -0.018873985 -0.1373615 0.067820459 0.012919081 -516.1049 0 2600 -516.1049 -516.1049 -0.016457235 0.032357556 -0.07747389 -0.0042553726 -516.1049 0 2700 -516.1049 -516.1049 -0.031128891 0.038815263 -0.095860701 -0.036341235 -516.1049 0 2793 -516.1049 -516.1049 0.037448355 0.047083911 0.038306683 0.026954472 -516.1049 0 Loop time of 2.71172 on 1 procs for 2793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795406705 -516.104902056 -516.104902056 Force two-norm initial, final = 11.3313 5.25698e-05 Force max component initial, final = 10.1826 3.72826e-05 Final line search alpha, max atom move = 1 3.72826e-05 Iterations, force evaluations = 2793 5593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0167 | 2.0167 | 2.0167 | 0.0 | 74.37 Neigh | 0.3937 | 0.3937 | 0.3937 | 0.0 | 14.52 Comm | 0.096699 | 0.096699 | 0.096699 | 0.0 | 3.57 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2041 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 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 = 988 Dangerous builds = 549 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793 -514.93659 -514.93659 3628.4621 4752.3303 -4318.3854 10451.441 -514.93659 0 2800 -515.29587 -515.29587 -470.42424 -1364.0411 13.408218 -60.639799 -515.29587 0 2900 -515.42933 -515.42933 335.05983 18.307202 451.1179 535.75438 -515.42933 0 3000 -515.45251 -515.45251 -199.96395 288.94596 -710.72894 -178.10889 -515.45251 0 3100 -515.95667 -515.95667 -1106.0747 -1179.7105 -1262.2907 -876.22295 -515.95667 0 3200 -516.05115 -516.05115 -1366.37 -714.93217 -1535.8279 -1848.3498 -516.05115 0 3300 -516.10506 -516.10506 18.36445 -314.61055 241.15723 128.54668 -516.10506 0 3400 -516.12037 -516.12037 124.04149 217.5572 -526.08728 680.65454 -516.12037 0 3500 -516.12867 -516.12867 53.42288 106.1511 6.8303139 47.287229 -516.12867 0 3600 -516.13061 -516.13061 26.450043 -15.436271 31.417825 63.368573 -516.13061 0 3700 -516.13172 -516.13172 55.020977 41.107299 107.95929 15.99634 -516.13172 0 3800 -516.13197 -516.13197 -11.630681 14.353342 -26.585874 -22.659511 -516.13197 0 3900 -516.13245 -516.13245 -4.3857552 -4.5572991 -5.5742386 -3.025728 -516.13245 0 4000 -516.13248 -516.13248 9.6610322 7.7506382 12.199229 9.0332298 -516.13248 0 4100 -516.13255 -516.13255 -0.74825795 -0.17831841 -1.4979201 -0.56853532 -516.13255 0 4200 -516.13256 -516.13256 -1.2792162 -0.80687964 -1.1380415 -1.8927274 -516.13256 0 4300 -516.13256 -516.13256 -1.6715936 -1.8404404 -0.16978714 -3.0045532 -516.13256 0 4400 -516.13257 -516.13257 -0.97669787 -1.5211064 -1.8986111 0.48962389 -516.13257 0 4500 -516.13257 -516.13257 -7.6217376 -3.9041649 -9.8159932 -9.1450548 -516.13257 0 4600 -516.13257 -516.13257 -0.40666076 -0.52443754 -0.27571749 -0.41982725 -516.13257 0 4700 -516.13257 -516.13257 -0.013510921 -0.084651037 0.086328565 -0.042210291 -516.13257 0 4800 -516.13257 -516.13257 -0.003363383 -0.0023785888 -0.0029289301 -0.0047826301 -516.13257 0 4858 -516.13257 -516.13257 0.00019895707 5.6965447e-05 0.00019221785 0.00034768792 -516.13257 0 Loop time of 2.04765 on 1 procs for 2065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936585021 -516.132567398 -516.132567398 Force two-norm initial, final = 10.5088 9.89639e-07 Force max component initial, final = 8.25714 2.74692e-07 Final line search alpha, max atom move = 1 2.74692e-07 Iterations, force evaluations = 2065 4128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 75.89 Neigh | 0.2764 | 0.2764 | 0.2764 | 0.0 | 13.50 Comm | 0.069594 | 0.069594 | 0.069594 | 0.0 | 3.40 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1472 | | | 7.19 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 = 693 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4858 -515.78299 -515.78299 2537.3146 -928.43872 3408.7804 5131.6023 -515.78299 0 4900 -515.84102 -515.84102 -45.522527 -97.963223 -96.136349 57.53199 -515.84102 0 5000 -515.84891 -515.84891 -14.85835 -12.781708 -59.321843 27.5285 -515.84891 0 5100 -515.849 -515.849 9.1154972 16.964179 1.3489745 9.0333383 -515.849 0 5200 -515.84901 -515.84901 0.53859536 3.5654452 -2.1755189 0.22585984 -515.84901 0 5300 -515.84901 -515.84901 3.9389846 6.9472994 0.36268096 4.5069736 -515.84901 0 5400 -515.84901 -515.84901 -0.6250467 -0.047668286 -1.1504722 -0.67699963 -515.84901 0 5500 -515.84901 -515.84901 0.069899922 0.31609095 -0.11227814 0.0058869579 -515.84901 0 5600 -515.84901 -515.84901 0.24416211 0.25760098 0.25213625 0.22274911 -515.84901 0 5700 -515.84901 -515.84901 0.0012425934 -0.0024699198 -0.0023952658 0.0085929657 -515.84901 0 5740 -515.84901 -515.84901 1.6082244e-06 1.7267529e-05 -2.2308714e-05 9.8658588e-06 -515.84901 0 Loop time of 0.791451 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.782987071 -515.849014084 -515.849014084 Force two-norm initial, final = 5.02989 1.23628e-07 Force max component initial, final = 4.05395 2.69011e-08 Final line search alpha, max atom move = 1 2.69011e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64393 | 0.64393 | 0.64393 | 0.0 | 81.36 Neigh | 0.060214 | 0.060214 | 0.060214 | 0.0 | 7.61 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 3.14 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06162 | | | 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: 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 = 150 Dangerous builds = 89 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5740 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 5740 -515.84888 -515.84888 21.284666 12.120084 0.54808171 51.185833 -515.84888 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: 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 = 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 : 5740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5740 -515.84888 -515.84888 21.284666 12.120084 0.54808171 51.185833 -515.84888 0 5800 -515.84889 -515.84889 -1.7796693 -3.5817571 -2.8265589 1.0693081 -515.84889 0 5900 -515.84889 -515.84889 0.22584246 -0.35770712 0.14916492 0.88606957 -515.84889 0 6000 -515.84889 -515.84889 -0.29102558 -0.21589229 -0.39770283 -0.25948162 -515.84889 0 6100 -515.84889 -515.84889 -0.038669144 -0.035068175 -0.041262417 -0.039676839 -515.84889 0 6200 -515.84889 -515.84889 3.1701571e-07 1.6496288e-07 1.9173715e-06 -1.1312873e-06 -515.84889 0 6300 -515.84889 -515.84889 4.0145578e-07 3.0432933e-07 4.8289102e-07 4.1714697e-07 -515.84889 0 6315 -515.84889 -515.84889 -1.6400441e-08 -2.2797614e-08 7.1660847e-09 -3.3569795e-08 -515.84889 0 Loop time of 0.514155 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848881709 -515.848885674 -515.848885674 Force two-norm initial, final = 0.0418634 4.43137e-11 Force max component initial, final = 0.0405087 2.65671e-11 Final line search alpha, max atom move = 1 2.65671e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45206 | 0.45206 | 0.45206 | 0.0 | 87.92 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.31 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 2.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04538 | | | 8.83 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6315 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 6315 -515.84882 -515.84882 21.254658 12.94976 0.013454574 50.800759 -515.84882 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: 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 = 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 : 6315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6315 -515.84882 -515.84882 21.254658 12.94976 0.013454574 50.800759 -515.84882 0 6400 -515.84883 -515.84883 -0.03353249 -0.39492936 -0.3073945 0.60172638 -515.84883 0 6500 -515.84883 -515.84883 -0.40390838 -0.55293219 -0.4999278 -0.15886516 -515.84883 0 6600 -515.84883 -515.84883 0.019633804 -0.1308348 -0.04110647 0.23084268 -515.84883 0 6700 -515.84883 -515.84883 0.0031620018 -0.021495208 0.037193745 -0.0062125314 -515.84883 0 6800 -515.84883 -515.84883 -6.3507255e-05 -0.00038514597 0.0004401432 -0.000245519 -515.84883 0 6899 -515.84883 -515.84883 4.1615057e-07 -2.4381033e-07 9.0199993e-07 5.902621e-07 -515.84883 0 Loop time of 0.524422 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848824731 -515.848828597 -515.848828597 Force two-norm initial, final = 0.0417177 1.54553e-09 Force max component initial, final = 0.0402045 7.13874e-10 Final line search alpha, max atom move = 1 7.13874e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 87.67 Neigh | 0.0030198 | 0.0030198 | 0.0030198 | 0.0 | 0.58 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 2.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04606 | | | 8.78 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: 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 ... 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 -515.84884 -515.84884 21.190865 13.746404 -0.54773259 50.373923 -515.84884 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: 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 = 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 -515.84884 -515.84884 21.190865 13.746404 -0.54773259 50.373923 -515.84884 0 6900 -515.84884 -515.84884 -10.482337 -11.867309 -18.841082 -0.73862143 -515.84884 0 7000 -515.84884 -515.84884 0.019925808 0.031577613 0.011243176 0.016956636 -515.84884 0 7100 -515.84884 -515.84884 -0.0014088047 0.0074391166 0.0071535891 -0.01881912 -515.84884 0 7119 -515.84884 -515.84884 -0.0060593104 -0.0029482927 -0.0027200544 -0.012509584 -515.84884 0 Loop time of 0.187826 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 = -515.848838594 -515.848842359 -515.848842359 Force two-norm initial, final = 0.0415507 1.05296e-05 Force max component initial, final = 0.0398673 9.90037e-06 Final line search alpha, max atom move = 1 9.90037e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16458 | 0.16458 | 0.16458 | 0.0 | 87.62 Neigh | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.91 Comm | 0.0052824 | 0.0052824 | 0.0052824 | 0.0 | 2.81 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.10 Other | | 0.01602 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7119 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 7119 -515.84883 -515.84883 -10.623547 -6.9998953 0.31250444 -25.183249 -515.84883 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: 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 = 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 : 7119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7119 -515.84883 -515.84883 -10.623547 -6.9998953 0.31250444 -25.183249 -515.84883 0 7200 -515.84883 -515.84883 0.015376694 -0.011032817 -0.26440171 0.32156461 -515.84883 0 7300 -515.84883 -515.84883 0.0041026792 -0.00081300863 0.00267005 0.010450996 -515.84883 0 7400 -515.84883 -515.84883 1.4940097e-05 -0.00076892107 8.0962618e-05 0.00073277874 -515.84883 0 7500 -515.84883 -515.84883 1.4117702e-05 4.7296287e-06 2.4075879e-05 1.3547599e-05 -515.84883 0 7600 -515.84883 -515.84883 -5.4011738e-08 -3.7659334e-07 7.5921978e-08 1.3863615e-07 -515.84883 0 7664 -515.84883 -515.84883 -2.0311458e-08 -1.0754894e-08 -1.8030689e-08 -3.2148791e-08 -515.84883 0 Loop time of 0.47449 on 1 procs for 545 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84882571 -515.848826653 -515.848826653 Force two-norm initial, final = 0.0207994 3.20572e-11 Force max component initial, final = 0.019931 2.54439e-11 Final line search alpha, max atom move = 1 2.54439e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41837 | 0.41837 | 0.41837 | 0.0 | 88.17 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.16 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04159 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7664 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 7664 -515.84883 -515.84883 -10.620544 -6.7822972 0.19406339 -25.273398 -515.84883 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: 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 = 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 : 7664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7664 -515.84883 -515.84883 -10.620544 -6.7822972 0.19406339 -25.273398 -515.84883 0 7700 -515.84883 -515.84883 -0.4968542 -1.0276005 -2.0365472 1.5735851 -515.84883 0 7800 -515.84883 -515.84883 -0.017136979 -0.01694447 -0.01222833 -0.022238136 -515.84883 0 7900 -515.84883 -515.84883 -0.0011085653 -0.0013085805 -0.0013670894 -0.00065002595 -515.84883 0 8000 -515.84883 -515.84883 -3.6500266e-05 -7.1971165e-05 -1.711597e-05 -2.0413661e-05 -515.84883 0 8100 -515.84883 -515.84883 -1.4158965e-10 2.2984744e-08 -1.2125337e-08 -1.1284176e-08 -515.84883 0 8127 -515.84883 -515.84883 -3.899689e-08 -1.3495808e-07 -8.6181515e-09 2.6585556e-08 -515.84883 0 Loop time of 0.391111 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84882765 -515.848828597 -515.848828597 Force two-norm initial, final = 0.0208228 1.12526e-10 Force max component initial, final = 0.0200022 1.0681e-10 Final line search alpha, max atom move = 1 1.0681e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34569 | 0.34569 | 0.34569 | 0.0 | 88.39 Neigh | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.20 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03318 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8127 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 8127 -515.84883 -515.84883 5.304386 3.3600181 -0.086545235 12.639685 -515.84883 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: 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 = 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 : 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 -515.84883 -515.84883 5.304386 3.3600181 -0.086545235 12.639685 -515.84883 0 8200 -515.84883 -515.84883 -0.1992943 -0.64559539 0.013188061 0.034524431 -515.84883 0 8300 -515.84883 -515.84883 0.15342845 0.27540684 -0.16568743 0.35056594 -515.84883 0 8400 -515.84883 -515.84883 0.038709198 0.032893584 -0.020149688 0.1033837 -515.84883 0 8404 -515.84883 -515.84883 0.081991661 0.098091331 0.085545688 0.062337963 -515.84883 0 Loop time of 0.238465 on 1 procs for 277 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 = -515.848825179 -515.848825415 -515.848825415 Force two-norm initial, final = 0.0104073 0.000115868 Force max component initial, final = 0.0100034 7.76324e-05 Final line search alpha, max atom move = 1 7.76324e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21003 | 0.21003 | 0.21003 | 0.0 | 88.08 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.33 Comm | 0.0066841 | 0.0066841 | 0.0066841 | 0.0 | 2.80 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.10 Other | | 0.02068 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8404 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 8404 -515.84883 -515.84883 5.3860312 3.512047 -0.031445807 12.677492 -515.84883 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: 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 = 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 : 8404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8404 -515.84883 -515.84883 5.3860312 3.512047 -0.031445807 12.677492 -515.84883 0 8500 -515.84883 -515.84883 -0.14111855 -0.42194694 -0.12104354 0.11963484 -515.84883 0 8600 -515.84883 -515.84883 0.50744088 0.52444515 0.51891726 0.47896022 -515.84883 0 8700 -515.84883 -515.84883 0.068753999 0.17498506 0.10095838 -0.069681452 -515.84883 0 8800 -515.84883 -515.84883 -0.00055713446 -0.0016631047 -0.0006734734 0.00066517469 -515.84883 0 8832 -515.84883 -515.84883 -0.0013249526 -0.00068540223 -0.0022249435 -0.0010645121 -515.84883 0 Loop time of 0.383828 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848826411 -515.848826653 -515.848826653 Force two-norm initial, final = 0.010467 2.04834e-06 Force max component initial, final = 0.0100334 1.7609e-06 Final line search alpha, max atom move = 1 1.7609e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33812 | 0.33812 | 0.33812 | 0.0 | 88.09 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.21 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 2.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.10 Other | | 0.03366 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8832 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 8832 -515.84883 -515.84883 -2.6546988 -1.7153864 0.058869904 -6.3075801 -515.84883 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: 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 = 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 : 8832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8832 -515.84883 -515.84883 -2.6546988 -1.7153864 0.058869904 -6.3075801 -515.84883 0 8900 -515.84883 -515.84883 -0.059063962 -0.12301563 -0.063511557 0.0093353005 -515.84883 0 8932 -515.84883 -515.84883 -0.041710961 -0.10101332 -0.0035216336 -0.020597931 -515.84883 0 Loop time of 0.105936 on 1 procs for 100 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 = -515.848825423 -515.848825482 -515.848825482 Force two-norm initial, final = 0.00520152 8.23017e-05 Force max component initial, final = 0.00499203 7.99452e-05 Final line search alpha, max atom move = 1 7.99452e-05 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093192 | 0.093192 | 0.093192 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 2.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.09 Other | | 0.009624 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8932 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 8932 -515.84883 -515.84883 -2.695314 -1.8023341 0.049974213 -6.333582 -515.84883 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: 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 = 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 : 8932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8932 -515.84883 -515.84883 -2.695314 -1.8023341 0.049974213 -6.333582 -515.84883 0 9000 -515.84883 -515.84883 -0.15709722 -0.1993054 0.075579305 -0.34756556 -515.84883 0 9100 -515.84883 -515.84883 -0.00045059848 -0.00082641155 -0.00041410367 -0.00011128022 -515.84883 0 9200 -515.84883 -515.84883 -6.615401e-06 -2.3406444e-06 -1.0541575e-05 -6.9639838e-06 -515.84883 0 9300 -515.84883 -515.84883 2.4731401e-09 2.4073977e-07 1.2106044e-07 -3.5438079e-07 -515.84883 0 9317 -515.84883 -515.84883 4.5577774e-07 2.0512524e-06 -8.9886491e-07 2.1494574e-07 -515.84883 0 Loop time of 0.362904 on 1 procs for 385 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848825357 -515.848825415 -515.848825415 Force two-norm initial, final = 0.00523974 1.78727e-09 Force max component initial, final = 0.0050126 1.62342e-09 Final line search alpha, max atom move = 1 1.62342e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31923 | 0.31923 | 0.31923 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 2.83 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.10 Other | | 0.03296 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9317 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 9317 -515.84883 -515.84883 -2.6539145 -1.6878889 0.045848016 -6.3197027 -515.84883 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: 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 = 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 : 9317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9317 -515.84883 -515.84883 -2.6539145 -1.6878889 0.045848016 -6.3197027 -515.84883 0 9400 -515.84883 -515.84883 0.010778705 0.014239225 0.01219787 0.005899018 -515.84883 0 9500 -515.84883 -515.84883 0.0012988337 0.00020245872 0.0025742294 0.0011198128 -515.84883 0 9600 -515.84883 -515.84883 6.079777e-05 5.9480137e-05 -6.1641838e-08 0.00012297481 -515.84883 0 9630 -515.84883 -515.84883 5.5719641e-06 9.3743876e-06 5.9914085e-07 6.7423638e-06 -515.84883 0 Loop time of 0.280769 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848826394 -515.848826454 -515.848826454 Force two-norm initial, final = 0.00520515 1.42304e-08 Force max component initial, final = 0.0050016 7.41916e-09 Final line search alpha, max atom move = 1 7.41916e-09 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24753 | 0.24753 | 0.24753 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079396 | 0.0079396 | 0.0079396 | 0.0 | 2.83 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.10 Other | | 0.02496 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9630 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 9630 -515.84883 -515.84883 1.3265456 0.84198845 -0.022277762 3.1599261 -515.84883 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: 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 = 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 : 9630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9630 -515.84883 -515.84883 1.3265456 0.84198845 -0.022277762 3.1599261 -515.84883 0 9700 -515.84883 -515.84883 0.031357362 0.018988274 -0.0063598659 0.081443678 -515.84883 0 9725 -515.84883 -515.84883 0.024797584 0.010489308 0.053461048 0.010442395 -515.84883 0 Loop time of 0.0874932 on 1 procs for 95 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 = -515.848825782 -515.848825796 -515.848825796 Force two-norm initial, final = 0.00260223 4.5682e-05 Force max component initial, final = 0.00250086 4.23107e-05 Final line search alpha, max atom move = 1 4.23107e-05 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077269 | 0.077269 | 0.077269 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 2.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.10 Other | | 0.00766 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9725 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 9725 -515.84883 -515.84883 1.3514175 0.85588165 0.029301342 3.1690696 -515.84883 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: 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 = 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 : 9725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9725 -515.84883 -515.84883 1.3514175 0.85588165 0.029301342 3.1690696 -515.84883 0 9800 -515.84883 -515.84883 -0.0052487594 -0.014225883 0.013936358 -0.015456754 -515.84883 0 9852 -515.84883 -515.84883 0.0050463973 0.015271201 -0.0010813729 0.00094936424 -515.84883 0 Loop time of 0.114477 on 1 procs for 127 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 = -515.848825401 -515.848825415 -515.848825415 Force two-norm initial, final = 0.00261223 1.40162e-05 Force max component initial, final = 0.0025081 1.20861e-05 Final line search alpha, max atom move = 1 1.20861e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10124 | 0.10124 | 0.10124 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003175 | 0.003175 | 0.003175 | 0.0 | 2.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.09 Other | | 0.009945 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9852 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 9852 -515.84883 -515.84883 1.3315184 0.86400431 -0.027169059 3.1577199 -515.84883 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: 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 = 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 : 9852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9852 -515.84883 -515.84883 1.3315184 0.86400431 -0.027169059 3.1577199 -515.84883 0 9900 -515.84883 -515.84883 -0.10535915 -0.3254388 -0.12921218 0.13857352 -515.84883 0 10000 -515.84883 -515.84883 -0.035139328 -0.031120812 -0.041934459 -0.032362713 -515.84883 0 10055 -515.84883 -515.84883 -0.00076804817 0.00022794421 -0.00073557409 -0.0017965146 -515.84883 0 Loop time of 0.176279 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 = -515.848825296 -515.848825311 -515.848825311 Force two-norm initial, final = 0.00260504 2.59141e-06 Force max component initial, final = 0.00249912 1.42182e-06 Final line search alpha, max atom move = 1 1.42182e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15566 | 0.15566 | 0.15566 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050323 | 0.0050323 | 0.0050323 | 0.0 | 2.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.10 Other | | 0.01537 | | | 8.72 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10055 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 10055 -515.84883 -515.84883 1.3256468 0.85231133 -0.028727319 3.1533564 -515.84883 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: 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 = 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 : 10055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10055 -515.84883 -515.84883 1.3256468 0.85231133 -0.028727319 3.1533564 -515.84883 0 10100 -515.84883 -515.84883 -0.089630797 -0.079087981 -0.29838712 0.10858271 -515.84883 0 10200 -515.84883 -515.84883 -0.0024880136 -0.0039900002 0.00084114955 -0.0043151901 -515.84883 0 10270 -515.84883 -515.84883 -0.0014967056 -0.0022481742 -0.0011752105 -0.0010667321 -515.84883 0 Loop time of 0.221856 on 1 procs for 215 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 = -515.848825468 -515.848825482 -515.848825482 Force two-norm initial, final = 0.00259929 3.05508e-06 Force max component initial, final = 0.00249566 1.77928e-06 Final line search alpha, max atom move = 1 1.77928e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19313 | 0.19313 | 0.19313 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056562 | 0.0056562 | 0.0056562 | 0.0 | 2.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.09 Other | | 0.02283 | | | 10.29 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10270 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 10270 -515.84883 -515.84883 -0.66478642 -0.42877077 0.012984942 -1.5785734 -515.84883 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: 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 = 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 : 10270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10270 -515.84883 -515.84883 -0.66478642 -0.42877077 0.012984942 -1.5785734 -515.84883 0 10300 -515.84883 -515.84883 -0.11309249 0.11459275 -0.26580444 -0.18806579 -515.84883 0 10395 -515.84883 -515.84883 0.00098059121 0.0007184707 0.00054782391 0.001675479 -515.84883 0 Loop time of 0.11336 on 1 procs for 125 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 = -515.848825358 -515.848825362 -515.848825362 Force two-norm initial, final = 0.00130161 2.15511e-06 Force max component initial, final = 0.00124933 1.32603e-06 Final line search alpha, max atom move = 1 1.32603e-06 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099877 | 0.099877 | 0.099877 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031919 | 0.0031919 | 0.0031919 | 0.0 | 2.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.13 Other | | 0.01012 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10395 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 10395 -515.84883 -515.84883 -0.66232434 -0.42496858 0.014232511 -1.5762369 -515.84883 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: 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 = 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 : 10395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10395 -515.84883 -515.84883 -0.66232434 -0.42496858 0.014232511 -1.5762369 -515.84883 0 10400 -515.84883 -515.84883 0.031037294 0.10722601 0.11128104 -0.12539517 -515.84883 0 10500 -515.84883 -515.84883 0.0043851885 0.013375424 0.013876704 -0.014096562 -515.84883 0 10534 -515.84883 -515.84883 0.00036021949 -6.0688436e-05 0.0030311488 -0.0018898019 -515.84883 0 Loop time of 0.135516 on 1 procs for 139 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 = -515.848825307 -515.848825311 -515.848825311 Force two-norm initial, final = 0.00129908 4.78676e-06 Force max component initial, final = 0.00124748 2.39894e-06 Final line search alpha, max atom move = 1 2.39894e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11886 | 0.11886 | 0.11886 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038841 | 0.0038841 | 0.0038841 | 0.0 | 2.87 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.11 Other | | 0.01259 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10534 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 10534 -515.84883 -515.84883 -0.66295988 -0.4249118 0.016240052 -1.5802079 -515.84883 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: 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 = 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 : 10534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10534 -515.84883 -515.84883 -0.66295988 -0.4249118 0.016240052 -1.5802079 -515.84883 0 10600 -515.84883 -515.84883 -0.015341888 0.018536076 -0.03920339 -0.02535835 -515.84883 0 10700 -515.84883 -515.84883 -0.0016543445 -0.0074791339 0.0062729379 -0.0037568376 -515.84883 0 10800 -515.84883 -515.84883 -8.3088097e-06 -8.0545167e-06 -1.9605669e-05 2.733757e-06 -515.84883 0 10808 -515.84883 -515.84883 -7.4790675e-06 5.1811537e-06 -4.0771477e-05 1.3153121e-05 -515.84883 0 Loop time of 0.250767 on 1 procs for 274 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848825325 -515.848825329 -515.848825329 Force two-norm initial, final = 0.00130215 3.59114e-08 Force max component initial, final = 0.00125063 3.22678e-08 Final line search alpha, max atom move = 1 3.22678e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22079 | 0.22079 | 0.22079 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00701 | 0.00701 | 0.00701 | 0.0 | 2.80 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.10 Other | | 0.02266 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10808 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 10808 -515.84883 -515.84883 0.33163175 0.21231002 -0.0066040455 0.78918928 -515.84883 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: 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 = 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 : 10808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10808 -515.84883 -515.84883 0.33163175 0.21231002 -0.0066040455 0.78918928 -515.84883 0 10900 -515.84883 -515.84883 0.0003162808 0.0001759795 -1.2990457e-06 0.00077416195 -515.84883 0 11000 -515.84883 -515.84883 -2.1472472e-06 7.9523525e-06 -7.6250092e-06 -6.769085e-06 -515.84883 0 11069 -515.84883 -515.84883 1.4369441e-06 1.656373e-06 4.6527412e-07 2.1891852e-06 -515.84883 0 Loop time of 0.251133 on 1 procs for 261 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84882531 -515.848825311 -515.848825311 Force two-norm initial, final = 0.000650322 2.21283e-09 Force max component initial, final = 0.000624589 1.73259e-09 Final line search alpha, max atom move = 1 1.73259e-09 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22066 | 0.22066 | 0.22066 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070312 | 0.0070312 | 0.0070312 | 0.0 | 2.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.10 Other | | 0.02312 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11069 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 11069 -515.84883 -515.84883 0.33163728 0.21251616 -0.0066817876 0.78907747 -515.84883 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: 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 = 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 : 11069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11069 -515.84883 -515.84883 0.33163728 0.21251616 -0.0066817876 0.78907747 -515.84883 0 11100 -515.84883 -515.84883 0.0019772569 -0.0071440541 0.0068476606 0.0062281641 -515.84883 0 11178 -515.84883 -515.84883 -0.0025351563 0.00043571051 -0.0043866891 -0.0036544903 -515.84883 0 Loop time of 0.105068 on 1 procs for 109 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 = -515.84882531 -515.848825311 -515.848825311 Force two-norm initial, final = 0.000650279 4.58012e-06 Force max component initial, final = 0.0006245 3.47176e-06 Final line search alpha, max atom move = 1 3.47176e-06 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092177 | 0.092177 | 0.092177 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030293 | 0.0030293 | 0.0030293 | 0.0 | 2.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.11 Other | | 0.009728 | | | 9.26 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 = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 2 1 31 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 -514.79541 -514.79541 4207.6861 -137.76508 -137.76508 12898.588 -514.79541 0 100 -515.50129 -515.50129 -421.17892 -927.52547 -583.39397 247.38267 -515.50129 0 200 -515.52597 -515.52597 103.28357 17.004022 168.62585 124.22083 -515.52597 0 300 -515.52835 -515.52835 -29.028445 -99.545487 112.40018 -99.940028 -515.52835 0 400 -515.52849 -515.52849 19.144479 19.452979 54.060771 -16.080314 -515.52849 0 500 -515.52854 -515.52854 -0.64920324 -1.3168011 -1.3114384 0.68062975 -515.52854 0 600 -515.52855 -515.52855 1.4020701 0.81943249 1.670743 1.7160346 -515.52855 0 700 -515.53972 -515.53972 -55.754986 546.17907 210.10461 -923.54864 -515.53972 0 800 -515.92985 -515.92985 -333.20122 215.06126 -1151.0719 -63.592993 -515.92985 0 900 -515.99292 -515.99292 36.697986 821.937 107.61143 -819.45448 -515.99292 0 1000 -516.05738 -516.05738 -47.68525 -1411.1633 -207.54517 1475.6527 -516.05738 0 1100 -516.07543 -516.07543 -264.15385 -347.4692 -30.851299 -414.14106 -516.07543 0 1200 -516.09205 -516.09205 -185.20444 -184.66182 -296.96692 -73.984575 -516.09205 0 1300 -516.09772 -516.09772 20.010391 81.331165 58.135636 -79.435628 -516.09772 0 1400 -516.10289 -516.10289 -62.029141 -133.09689 -42.956912 -10.033624 -516.10289 0 1500 -516.10447 -516.10447 12.786511 -27.227331 1.5080766 64.078788 -516.10447 0 1600 -516.10475 -516.10475 -8.7026046 -16.098198 -15.33002 5.3204045 -516.10475 0 1700 -516.10482 -516.10482 1.731713 5.5709154 -15.539456 15.16368 -516.10482 0 1800 -516.10486 -516.10486 -4.2387213 -2.6055747 -10.753149 0.64255958 -516.10486 0 1900 -516.10488 -516.10488 4.2382175 7.8776242 3.7356158 1.1014125 -516.10488 0 2000 -516.10489 -516.10489 -3.8580821 -7.3235911 -4.4228005 0.17214548 -516.10489 0 2100 -516.1049 -516.1049 2.6975815 0.035300434 3.2266222 4.8308218 -516.1049 0 2200 -516.1049 -516.1049 -0.087197678 -0.29654552 0.40885839 -0.3739059 -516.1049 0 2300 -516.1049 -516.1049 -0.21825974 -0.43107868 -0.65735535 0.4336548 -516.1049 0 2400 -516.1049 -516.1049 0.63451038 0.89865658 0.26332774 0.74154683 -516.1049 0 2500 -516.1049 -516.1049 -0.018873985 -0.1373615 0.067820459 0.012919081 -516.1049 0 2600 -516.1049 -516.1049 -0.016457235 0.032357556 -0.07747389 -0.0042553726 -516.1049 0 2700 -516.1049 -516.1049 -0.031128891 0.038815263 -0.095860701 -0.036341235 -516.1049 0 2793 -516.1049 -516.1049 0.037448355 0.047083911 0.038306683 0.026954472 -516.1049 0 Loop time of 3.01612 on 1 procs for 2793 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 = -514.795406705 -516.104902056 -516.104902056 Force two-norm initial, final = 11.3313 5.25698e-05 Force max component initial, final = 10.1826 3.72826e-05 Final line search alpha, max atom move = 1 3.72826e-05 Iterations, force evaluations = 2793 5593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2195 | 2.2195 | 2.2195 | 0.0 | 73.59 Neigh | 0.44895 | 0.44895 | 0.44895 | 0.0 | 14.89 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 3.61 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2384 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 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 = 988 Dangerous builds = 549 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793 -514.93659 -514.93659 3628.4621 4752.3303 -4318.3854 10451.441 -514.93659 0 2800 -515.29587 -515.29587 -470.42424 -1364.0411 13.408218 -60.639799 -515.29587 0 2900 -515.42933 -515.42933 335.05983 18.307202 451.1179 535.75438 -515.42933 0 3000 -515.45251 -515.45251 -199.96395 288.94596 -710.72894 -178.10889 -515.45251 0 3100 -515.95667 -515.95667 -1106.0747 -1179.7105 -1262.2907 -876.22295 -515.95667 0 3200 -516.05115 -516.05115 -1366.37 -714.93217 -1535.8279 -1848.3498 -516.05115 0 3300 -516.10506 -516.10506 18.36445 -314.61055 241.15723 128.54668 -516.10506 0 3400 -516.12037 -516.12037 124.04149 217.5572 -526.08728 680.65454 -516.12037 0 3500 -516.12867 -516.12867 53.42288 106.1511 6.8303139 47.287229 -516.12867 0 3600 -516.13061 -516.13061 26.450043 -15.436271 31.417825 63.368573 -516.13061 0 3700 -516.13172 -516.13172 55.020977 41.107299 107.95929 15.99634 -516.13172 0 3800 -516.13197 -516.13197 -11.630681 14.353342 -26.585874 -22.659511 -516.13197 0 3900 -516.13245 -516.13245 -4.3857552 -4.5572991 -5.5742386 -3.025728 -516.13245 0 4000 -516.13248 -516.13248 9.6610322 7.7506382 12.199229 9.0332298 -516.13248 0 4100 -516.13255 -516.13255 -0.74825795 -0.17831841 -1.4979201 -0.56853532 -516.13255 0 4200 -516.13256 -516.13256 -1.2792162 -0.80687964 -1.1380415 -1.8927274 -516.13256 0 4300 -516.13256 -516.13256 -1.6715936 -1.8404404 -0.16978714 -3.0045532 -516.13256 0 4400 -516.13257 -516.13257 -0.97669787 -1.5211064 -1.8986111 0.48962389 -516.13257 0 4500 -516.13257 -516.13257 -7.6217376 -3.9041649 -9.8159932 -9.1450548 -516.13257 0 4600 -516.13257 -516.13257 -0.40666076 -0.52443754 -0.27571749 -0.41982725 -516.13257 0 4700 -516.13257 -516.13257 -0.013510921 -0.084651037 0.086328565 -0.042210291 -516.13257 0 4800 -516.13257 -516.13257 -0.003363383 -0.0023785888 -0.0029289301 -0.0047826301 -516.13257 0 4858 -516.13257 -516.13257 0.00019895707 5.6965447e-05 0.00019221785 0.00034768792 -516.13257 0 Loop time of 2.11494 on 1 procs for 2065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936585021 -516.132567398 -516.132567398 Force two-norm initial, final = 10.5088 9.89639e-07 Force max component initial, final = 8.25714 2.74692e-07 Final line search alpha, max atom move = 1 2.74692e-07 Iterations, force evaluations = 2065 4128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 75.55 Neigh | 0.2884 | 0.2884 | 0.2884 | 0.0 | 13.64 Comm | 0.072016 | 0.072016 | 0.072016 | 0.0 | 3.41 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1562 | | | 7.39 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: 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 = 693 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4858 -515.96527 -515.96527 2524.0897 620.29072 617.89429 6334.084 -515.96527 0 4900 -516.00959 -516.00959 -76.761944 -197.78541 153.7508 -186.25122 -516.00959 0 5000 -516.01406 -516.01406 -3.4146733 -0.41642027 8.7633146 -18.590914 -516.01406 0 5100 -516.0141 -516.0141 -0.95093928 0.32732989 -1.8823799 -1.2977678 -516.0141 0 5200 -516.0141 -516.0141 -1.0652571 -1.8293892 -1.151093 -0.21528913 -516.0141 0 5300 -516.0141 -516.0141 0.4021635 0.84136315 0.46490482 -0.099777468 -516.0141 0 5400 -516.0141 -516.0141 -0.00019027579 -0.00057963817 -1.5903621e-05 2.4714407e-05 -516.0141 0 Loop time of 0.508439 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 = -515.96527186 -516.014100751 -516.014100751 Force two-norm initial, final = 5.08897 1.24637e-06 Force max component initial, final = 5.0039 4.58687e-07 Final line search alpha, max atom move = 1 4.58687e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40107 | 0.40107 | 0.40107 | 0.0 | 78.88 Neigh | 0.052103 | 0.052103 | 0.052103 | 0.0 | 10.25 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 3.22 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.03832 | | | 7.54 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 = 135 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 : 5400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5400 -515.76204 -515.76204 1450.0931 -820.43786 2853.1989 2317.5182 -515.76204 0 5500 -515.79311 -515.79311 -10.310808 -14.961124 19.945635 -35.916935 -515.79311 0 5600 -515.79318 -515.79318 -9.0655488 -16.234761 -3.827945 -7.1339401 -515.79318 0 5700 -515.79318 -515.79318 0.69304802 0.82066257 -0.4129456 1.6714271 -515.79318 0 5800 -515.79318 -515.79318 0.58826924 0.42026788 0.55753676 0.78700308 -515.79318 0 5900 -515.79318 -515.79318 0.015736223 -0.05135808 0.052666597 0.045900153 -515.79318 0 6000 -515.79318 -515.79318 0.0018900786 -0.0099589253 0.0062382395 0.0093909217 -515.79318 0 6026 -515.79318 -515.79318 0.013444817 0.011936377 0.0075403648 0.020857708 -515.79318 0 Loop time of 0.595151 on 1 procs for 626 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 = -515.762043254 -515.793178786 -515.793178786 Force two-norm initial, final = 3.0964 2.00076e-05 Force max component initial, final = 2.25721 1.65039e-05 Final line search alpha, max atom move = 1 1.65039e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 83.19 Neigh | 0.032377 | 0.032377 | 0.032377 | 0.0 | 5.44 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.04908 | | | 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: 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 = 82 Dangerous builds = 43 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6026 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 6026 -515.79306 -515.79306 -0.80316224 -0.12192303 -0.43900692 -1.8485568 -515.79306 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6026 -515.79306 -515.79306 -0.80316224 -0.12192303 -0.43900692 -1.8485568 -515.79306 0 6100 -515.79306 -515.79306 0.0071537787 0.1544194 -0.1071253 -0.02583276 -515.79306 0 6132 -515.79306 -515.79306 0.0025912518 0.0015319773 0.0033595072 0.0028822708 -515.79306 0 Loop time of 0.094527 on 1 procs for 106 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793055777 -515.79305718 -515.79305718 Force two-norm initial, final = 0.00548251 1.51756e-05 Force max component initial, final = 0.00146393 3.2428e-06 Final line search alpha, max atom move = 1 3.2428e-06 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083624 | 0.083624 | 0.083624 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026245 | 0.0026245 | 0.0026245 | 0.0 | 2.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.10 Other | | 0.008161 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 6132 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 6132 -515.793 -515.793 -0.82365755 0.7260855 -0.96685278 -2.2302054 -515.793 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: 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 WARNING: Using '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 -515.793 -515.793 -0.82365755 0.7260855 -0.96685278 -2.2302054 -515.793 0 6200 -515.793 -515.793 0.092215316 0.163993 -0.079333893 0.19198684 -515.793 0 6300 -515.793 -515.793 0.010641321 -0.019064109 0.024026274 0.026961798 -515.793 0 6340 -515.793 -515.793 0.087876457 0.12512102 -0.0094046017 0.14791295 -515.793 0 Loop time of 0.182153 on 1 procs for 208 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 = -515.793000404 -515.793001819 -515.793001819 Force two-norm initial, final = 0.00565883 0.000157498 Force max component initial, final = 0.00176617 0.000117137 Final line search alpha, max atom move = 1 0.000117137 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16119 | 0.16119 | 0.16119 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050213 | 0.0050213 | 0.0050213 | 0.0 | 2.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.10 Other | | 0.01573 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 6340 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 6340 -515.79301 -515.79301 -0.74096677 1.7103208 -1.5015849 -2.4316363 -515.79301 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6340 -515.79301 -515.79301 -0.74096677 1.7103208 -1.5015849 -2.4316363 -515.79301 0 6400 -515.79301 -515.79301 -0.096086169 -0.36043152 0.17835075 -0.10617774 -515.79301 0 6500 -515.79301 -515.79301 5.6575794e-05 0.00019502246 0.00023175559 -0.00025705067 -515.79301 0 6558 -515.79301 -515.79301 1.9442594e-05 3.261725e-05 2.5413598e-05 2.9693427e-07 -515.79301 0 Loop time of 0.187861 on 1 procs for 218 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793011243 -515.793012669 -515.793012669 Force two-norm initial, final = 0.00593384 3.56492e-08 Force max component initial, final = 0.00192569 2.58306e-08 Final line search alpha, max atom move = 1 2.58306e-08 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16568 | 0.16568 | 0.16568 | 0.0 | 88.19 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.42 Comm | 0.005199 | 0.005199 | 0.005199 | 0.0 | 2.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.10 Other | | 0.01598 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 6558 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 6558 -515.793 -515.793 0.40962253 -0.90446043 0.81034944 1.3229786 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6558 -515.793 -515.793 0.40962253 -0.90446043 0.81034944 1.3229786 -515.793 0 6600 -515.793 -515.793 0.070601226 0.010983086 0.19379625 0.0070243379 -515.793 0 6700 -515.793 -515.793 -0.0060737826 -0.006342389 -0.00058845039 -0.011290508 -515.793 0 6800 -515.793 -515.793 0.00038551326 0.00056263399 0.00026022843 0.00033367737 -515.793 0 6844 -515.793 -515.793 3.1782049e-05 5.1123183e-05 1.155744e-05 3.2665523e-05 -515.793 0 Loop time of 0.25656 on 1 procs for 286 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792998616 -515.792998973 -515.792998973 Force two-norm initial, final = 0.00301651 9.35065e-08 Force max component initial, final = 0.00104771 4.0486e-08 Final line search alpha, max atom move = 1 4.0486e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22659 | 0.22659 | 0.22659 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071349 | 0.0071349 | 0.0071349 | 0.0 | 2.78 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.10 Other | | 0.02254 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 6844 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 6844 -515.793 -515.793 0.40872719 -0.6891245 0.67975377 1.2355523 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6844 -515.793 -515.793 0.40872719 -0.6891245 0.67975377 1.2355523 -515.793 0 6900 -515.793 -515.793 -0.0028017385 0.089886092 -0.20789339 0.10960208 -515.793 0 6980 -515.793 -515.793 8.3944927e-05 9.0566076e-06 -8.6727413e-05 0.00032950559 -515.793 0 Loop time of 0.120416 on 1 procs for 136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793001463 -515.79300182 -515.79300182 Force two-norm initial, final = 0.00293029 4.07613e-07 Force max component initial, final = 0.000978471 2.60945e-07 Final line search alpha, max atom move = 1 2.60945e-07 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10655 | 0.10655 | 0.10655 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032704 | 0.0032704 | 0.0032704 | 0.0 | 2.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.10 Other | | 0.01046 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 6980 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 6980 -515.793 -515.793 -0.20551111 0.31674851 -0.32393952 -0.60934232 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6980 -515.793 -515.793 -0.20551111 0.31674851 -0.32393952 -0.60934232 -515.793 0 7000 -515.793 -515.793 0.012029294 -0.001061782 0.011035964 0.0261137 -515.793 0 7100 -515.793 -515.793 0.0097443909 5.8831369e-05 0.0074810798 0.021693262 -515.793 0 7123 -515.793 -515.793 -0.0022030903 -0.0010848444 -0.003628216 -0.0018962104 -515.793 0 Loop time of 0.143234 on 1 procs for 143 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 = -515.792998239 -515.792998328 -515.792998328 Force two-norm initial, final = 0.00145607 3.36189e-06 Force max component initial, final = 0.000482557 2.8733e-06 Final line search alpha, max atom move = 1 2.8733e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12578 | 0.12578 | 0.12578 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00402 | 0.00402 | 0.00402 | 0.0 | 2.81 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.11 Other | | 0.01324 | | | 9.24 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7123 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 7123 -515.793 -515.793 -0.20797919 0.36923655 -0.36005953 -0.63311459 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -515.793 -515.793 -0.20797919 0.36923655 -0.36005953 -0.63311459 -515.793 0 7200 -515.793 -515.793 -0.041678923 0.017787465 -0.022997036 -0.1198272 -515.793 0 7300 -515.793 -515.793 -0.00010663668 -8.9743958e-05 -9.9453932e-05 -0.00013071216 -515.793 0 7327 -515.793 -515.793 5.078011e-06 8.5310594e-06 2.1623448e-06 4.5406288e-06 -515.793 0 Loop time of 0.179174 on 1 procs for 204 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 = -515.792998884 -515.792998973 -515.792998973 Force two-norm initial, final = 0.00147679 4.06509e-08 Force max component initial, final = 0.000501383 1.16181e-08 Final line search alpha, max atom move = 1 1.16181e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15846 | 0.15846 | 0.15846 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049436 | 0.0049436 | 0.0049436 | 0.0 | 2.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.10 Other | | 0.01556 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 7327 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 7327 -515.793 -515.793 0.10265204 -0.19209914 0.18223884 0.31781642 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7327 -515.793 -515.793 0.10265204 -0.19209914 0.18223884 0.31781642 -515.793 0 7399 -515.793 -515.793 -0.005356512 0.016024392 -0.010361554 -0.021732374 -515.793 0 Loop time of 0.0753322 on 1 procs for 72 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 = -515.792998111 -515.792998134 -515.792998134 Force two-norm initial, final = 0.000740423 2.31259e-05 Force max component initial, final = 0.000251688 1.72105e-05 Final line search alpha, max atom move = 1 1.72105e-05 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065942 | 0.065942 | 0.065942 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.11 Other | | 0.0072 | | | 9.56 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7399 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 7399 -515.793 -515.793 0.097119517 -0.16271572 0.16370129 0.29037298 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7399 -515.793 -515.793 0.097119517 -0.16271572 0.16370129 0.29037298 -515.793 0 7400 -515.793 -515.793 -0.96205831 -0.046752174 -1.09287 -1.7465527 -515.793 0 7500 -515.793 -515.793 -0.00056739232 -0.0033053975 -0.0018305779 0.0034337984 -515.793 0 7573 -515.793 -515.793 -2.4486146e-05 4.2032032e-05 -7.0221493e-05 -4.5268976e-05 -515.793 0 Loop time of 0.154789 on 1 procs for 174 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 = -515.792998306 -515.792998328 -515.792998328 Force two-norm initial, final = 0.000725142 7.62475e-08 Force max component initial, final = 0.000229955 5.56106e-08 Final line search alpha, max atom move = 1 5.56106e-08 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13666 | 0.13666 | 0.13666 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042789 | 0.0042789 | 0.0042789 | 0.0 | 2.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.11 Other | | 0.01365 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 7573 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 7573 -515.793 -515.793 -0.051343106 0.087671118 -0.08610116 -0.15559928 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7573 -515.793 -515.793 -0.051343106 0.087671118 -0.08610116 -0.15559928 -515.793 0 7600 -515.793 -515.793 0.00013897804 0.0075919656 -0.014123506 0.006948474 -515.793 0 7678 -515.793 -515.793 0.00045372818 0.00016840122 0.00032736608 0.00086541723 -515.793 0 Loop time of 0.0925989 on 1 procs for 105 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 = -515.792998096 -515.792998101 -515.792998101 Force two-norm initial, final = 0.000367044 7.61675e-07 Force max component initial, final = 0.000123224 6.8535e-07 Final line search alpha, max atom move = 1 6.8535e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082035 | 0.082035 | 0.082035 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025482 | 0.0025482 | 0.0025482 | 0.0 | 2.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.10 Other | | 0.007909 | | | 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: 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 ... 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 -515.793 -515.793 -0.050868389 0.091148028 -0.087737811 -0.15601538 -515.793 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: 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 WARNING: Using '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 -515.793 -515.793 -0.050868389 0.091148028 -0.087737811 -0.15601538 -515.793 0 7700 -515.793 -515.793 -0.0013437915 -0.047017314 0.045707313 -0.0027213725 -515.793 0 7800 -515.793 -515.793 -2.7811526e-06 4.0445495e-05 0.000102746 -0.00015153495 -515.793 0 7900 -515.793 -515.793 1.1116659e-08 9.1367204e-09 1.6304221e-08 7.9090352e-09 -515.793 0 8000 -515.793 -515.793 3.3720797e-08 5.2059846e-08 3.4110179e-08 1.4992366e-08 -515.793 0 8026 -515.793 -515.793 1.2518851e-10 1.0071724e-08 1.4274522e-09 -1.1123611e-08 -515.793 0 Loop time of 0.320745 on 1 procs for 348 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 = -515.792998128 -515.792998134 -515.792998134 Force two-norm initial, final = 0.000368074 1.23286e-11 Force max component initial, final = 0.000123553 8.80913e-12 Final line search alpha, max atom move = 1 8.80913e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28297 | 0.28297 | 0.28297 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088534 | 0.0088534 | 0.0088534 | 0.0 | 2.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.12 Other | | 0.02843 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 8026 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 8026 -515.793 -515.793 0.025645577 -0.045923681 0.04428374 0.078576671 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8026 -515.793 -515.793 0.025645577 -0.045923681 0.04428374 0.078576671 -515.793 0 8100 -515.793 -515.793 5.0910968e-05 7.4495426e-05 0.00019659609 -0.00011835861 -515.793 0 8115 -515.793 -515.793 -6.6642015e-05 -0.00011082998 -2.616738e-05 -6.2928688e-05 -515.793 0 Loop time of 0.0765312 on 1 procs for 89 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 = -515.792998084 -515.792998085 -515.792998085 Force two-norm initial, final = 0.000184289 4.59858e-07 Force max component initial, final = 6.22273e-05 1.03479e-07 Final line search alpha, max atom move = 1 1.03479e-07 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067791 | 0.067791 | 0.067791 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 2.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.10 Other | | 0.006543 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 8115 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 8115 -515.793 -515.793 0.02557211 -0.045198683 0.043747699 0.078167315 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8115 -515.793 -515.793 0.02557211 -0.045198683 0.043747699 0.078167315 -515.793 0 8200 -515.793 -515.793 0.00030221314 0.00073954137 0.0010399063 -0.00087280826 -515.793 0 8225 -515.793 -515.793 -4.2121331e-05 1.2440367e-05 -2.0690303e-05 -0.00011811406 -515.793 0 Loop time of 0.0981209 on 1 procs for 110 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7929981 -515.792998101 -515.792998101 Force two-norm initial, final = 0.000184001 9.58117e-08 Force max component initial, final = 6.19031e-05 9.35381e-08 Final line search alpha, max atom move = 1 9.35381e-08 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086725 | 0.086725 | 0.086725 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 2.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.09 Other | | 0.008588 | | | 8.75 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 8225 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 8225 -515.793 -515.793 -0.012866745 0.022447482 -0.02184514 -0.039202577 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8225 -515.793 -515.793 -0.012866745 0.022447482 -0.02184514 -0.039202577 -515.793 0 8300 -515.793 -515.793 -0.0027840564 -0.0022611419 -0.0026797376 -0.0034112896 -515.793 0 8400 -515.793 -515.793 3.4398203e-07 4.8975662e-07 2.0348283e-07 3.3870664e-07 -515.793 0 8426 -515.793 -515.793 1.2587632e-09 -9.6932841e-09 1.3179359e-08 2.9021489e-10 -515.793 0 Loop time of 0.17474 on 1 procs for 201 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 = -515.792998085 -515.792998085 -515.792998085 Force two-norm initial, final = 9.19841e-05 5.31183e-11 Force max component initial, final = 3.10457e-05 1.08361e-11 Final line search alpha, max atom move = 1 1.08361e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15465 | 0.15465 | 0.15465 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049045 | 0.0049045 | 0.0049045 | 0.0 | 2.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.10 Other | | 0.01498 | | | 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: 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 ... Setting up Verlet run ... Unit style : metal Current step : 8426 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 8426 -515.793 -515.793 -0.012824724 0.022644477 -0.02195155 -0.039167099 -515.793 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: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8426 -515.793 -515.793 -0.012824724 0.022644477 -0.02195155 -0.039167099 -515.793 0 8465 -515.793 -515.793 4.2078273e-05 -0.00026958 -0.00088196895 0.0012777838 -515.793 0 Loop time of 0.0358901 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792998085 -515.792998085 -515.792998085 Force two-norm initial, final = 9.20261e-05 1.53047e-06 Force max component initial, final = 3.10176e-05 1.01192e-06 Final line search alpha, max atom move = 1 1.01192e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031723 | 0.031723 | 0.031723 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.12 Other | | 0.003141 | | | 8.75 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: 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 Total wall time: 0:00:08 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 ***********************************************************